data_2001520_molecule_0
loop_
_publ_author_name
'Bennett, M. A.'
'Berry, D. E.'
'Beveridge, K. A.'
'Browning, J.'
'Russow, M. P.'
_publ_section_title
;
 \m-Hydroxo diplatinum(II) complex containing bridging cyclometallated
 1,3-bis(diphenylphosphino)propane as the tetrafluoroborate salt
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1320
_journal_page_last               1322
_journal_volume                  49
_journal_year                    1993
_[local]_cod_src_chemical_formula_moiety
'C54 H51 O1 P4 Pt2 1+, B1 F4 1-, 2(C1 H2 Cl2)'
_[local]_cod_src_chemical_formula_structural
'(Pt(C6H4)(C6H5)P(CH2)3P(C6H5))2OH+ BF4-'
_[local]_cod_src_chemical_formula_sum 'C56 H55 B Cl4 F4 O P4 Pt2'
_[local]_cod_src_chemical_name_systematic
;iucr:
bis-\m-(2-{[(diphenylphosphino)propyl](phenyl)phosphino}phenyl)-
1\kC^1^:2\k^2^P,P';1\k^2^P,P':2\kC^1^-\m-hydroxo-diplatinum(II)
tetrafluoroborate
 bis(dichloromethane)
 solvate
author:
\mHydroxy-bis(1-(diphenylphosphino)-3-(\m-ortho-phenyl,
 phenylphosphino)propane
platinum(II)) tetrafluoroborate disolvate
 (solvent=dichloromethane).
;
_cell_angle_alpha                90.0
_cell_angle_beta                 112.390(10)
_cell_angle_gamma                90.0
_cell_length_a                   25.008(4)
_cell_length_b                   14.045(2)
_cell_length_c                   17.378(3)
_cell_measurement_temperature    293
_diffrn_ambient_temperature      293
_diffrn_radiation_monochromator  none
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_theta_max         25
_[local]_cod_src_refine_ls_R_factor_obs .0597
_[local]_cod_src_refine_ls_wR_factor_obs .0619
_audit_creation_method
'Id: <script_name> <revision_nr> <date> <time> <author>'
_chemical_formula_sum            'C54 O P4 Pt2'
_cod_data_source_file            cif_molecule_093.inp
_cod_data_source_block           2001520
_cell_formula_units_Z            1
_space_group_name_H-M_alt        'P 1'
_cod_molecule_space_group_IT_number 14
_cod_molecule_is_polymer         no
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_refinement_flags
_atom_site_attached_hydrogens
_atom_site_calc_flag
C1 C 0.316400 0.226300 0.337000 .035(3) ? 0 ?
C2 C 0.330100 0.136200 0.320500 .033(3) ? 0 ?
C3 C 0.307300 0.058600 0.352400 .040(3) ? 1 ?
C4 C 0.271300 0.075600 0.396500 .046(4) ? 1 ?
C5 C 0.258800 0.169700 0.411400 .047(4) ? 1 ?
C6 C 0.279900 0.244600 0.381400 .049(4) ? 1 ?
C7 C 0.520200 0.176600 0.254000 .036(3) ? 0 ?
C8 C 0.506000 0.266900 0.274200 .034(3) ? 0 ?
C9 C 0.549000 0.339600 0.289000 .043(4) ? 1 ?
O1 O 0.444800 0.193200 0.371500 .032(4) ? 1 ?
P1 P 0.409100 0.406200 0.176700 .0340(10) ? 0 ?
P2 P 0.326800 0.032800 0.160800 .0350(10) ? 0 ?
P3 P 0.341300 0.329900 0.296100 .0330(10) ? 0 ?
P4 P 0.470700 0.075500 0.237400 .0330(10) ? 0 ?
C10 C 0.603400 0.319700 0.288300 .042(3) ? 1 ?
C11 C 0.615200 0.229500 0.263200 .045(4) ? 1 ?
C12 C 0.573800 0.156600 0.247400 .045(4) ? 1 ?
C13 C 0.280300 0.360200 0.202600 .037(3) ? 2 ?
C14 C 0.293100 0.446300 0.154200 .049(4) ? 2 ?
C15 C 0.331400 0.419800 0.108000 .042(3) ? 2 ?
C16 C 0.459600 0.033700 0.133900 .042(3) ? 2 ?
C18 C 0.350300 0.004900 0.073200 .050(4) ? 2 ?
C19 C 0.348500 0.427700 0.370400 .039(3) ? 0 ?
C20 C 0.400700 0.430700 0.439200 .057(4) ? 1 ?
C21 C 0.408100 0.504500 0.500800 .083(6) ? 1 ?
C22 C 0.362300 0.572400 0.486200 .077(6) ? 1 ?
C23 C 0.311300 0.564100 0.420400 .073(5) ? 1 ?
C24 C 0.305100 0.491100 0.359000 .059(4) ? 1 ?
C25 C 0.441200 0.373200 0.102800 .040(3) ? 0 ?
C26 C 0.417300 0.293400 0.052600 .059(4) ? 1 ?
C29 C 0.515600 0.384500 0.042200 .068(5) ? 1 ?
C30 C 0.490600 0.419400 0.098000 .055(4) ? 1 ?
C31 C 0.433200 0.527500 0.212500 .035(3) ? 0 ?
C32 C 0.455100 0.547200 0.296900 .050(4) ? 1 ?
C33 C 0.473700 0.640000 0.330800 .069(5) ? 1 ?
C34 C 0.468600 0.711900 0.268800 .062(5) ? 1 ?
C35 C 0.444600 0.694100 0.182200 .064(5) ? 1 ?
C36 C 0.426700 0.598100 0.153600 .058(4) ? 1 ?
C49 C 0.260200 0.101700 0.108500 .043(3) ? 0 ?
C50 C 0.219500 0.107800 0.146400 .049(4) ? 1 ?
C51 C 0.170000 0.165300 0.112100 .062(5) ? 1 ?
C52 C 0.161900 0.218800 0.040000 .059(4) ? 1 ?
C54 C 0.252600 0.152700 0.034700 .049(4) ? 1 ?
Pt1 Pt 0.427140 0.301690 0.278840 .0285(2) ? 0 ?
Pt2 Pt 0.390280 0.107190 0.268960 .0285(2) ? 0 ?
C17_1_545 C 0.409900 -0.044600 0.101500 .049(4) ? 2 ?
C27_1_554 C 0.442200 0.258900 -0.004900 .078(6) ? 1 ?
C28_1_554 C 0.490200 0.307000 -0.006800 .080(6) ? 1 ?
C37_1_545 C 0.514300 -0.016700 0.308800 .036(3) ? 0 ?
C38_1_545 C 0.557900 -0.063800 0.294600 .048(4) ? 1 ?
C39_1_545 C 0.595000 -0.123100 0.356700 .057(4) ? 1 ?
C40_1_545 C 0.586200 -0.143100 0.428700 .065(5) ? 1 ?
C41_1_545 C 0.541800 -0.101000 0.441100 .057(4) ? 1 ?
C42_1_545 C 0.503900 -0.034000 0.380800 .044(4) ? 1 ?
C43_1_545 C 0.303700 -0.082200 0.183400 .043(3) ? 0 ?
C44_1_545 C 0.247700 -0.117500 0.133400 .046(4) ? 1 ?
C45_1_545 C 0.231500 -0.210100 0.147100 .052(4) ? 1 ?
C46_1_545 C 0.271500 -0.265400 0.211100 .053(4) ? 1 ?
C47_1_545 C 0.325200 -0.230600 0.262200 .061(5) ? 1 ?
C48_1_545 C 0.340800 -0.139100 0.245800 .050(4) ? 1 ?
C53_1_554 C 0.203100 0.214400 -0.001000 .058(4) ? 1 ?
loop_
_cod_molecule_atom_label
_cod_molecule_atom_orig_label
_cod_molecule_atom_symmetry
_cod_molecule_atom_symop_id
_cod_molecule_atom_symop_xyz
_cod_molecule_atom_transl_id
_cod_molecule_atom_transl_x
_cod_molecule_atom_transl_y
_cod_molecule_atom_transl_z
_cod_molecule_atom_mult
_cod_molecule_atom_mult_ratio
_cod_molecule_atom_assembly
_cod_molecule_atom_group
C1 C1 1_555 1 x,y,z 555 0 0 0 4 1 . ?
C2 C2 1_555 1 x,y,z 555 0 0 0 4 1 . ?
C3 C3 1_555 1 x,y,z 555 0 0 0 4 1 . ?
C4 C4 1_555 1 x,y,z 555 0 0 0 4 1 . ?
C5 C5 1_555 1 x,y,z 555 0 0 0 4 1 . ?
C6 C6 1_555 1 x,y,z 555 0 0 0 4 1 . ?
C7 C7 1_555 1 x,y,z 555 0 0 0 4 1 . ?
C8 C8 1_555 1 x,y,z 555 0 0 0 4 1 . ?
C9 C9 1_555 1 x,y,z 555 0 0 0 4 1 . ?
O1 O1 1_555 1 x,y,z 555 0 0 0 4 1 . ?
P1 P1 1_555 1 x,y,z 555 0 0 0 4 1 . ?
P2 P2 1_555 1 x,y,z 555 0 0 0 4 1 . ?
P3 P3 1_555 1 x,y,z 555 0 0 0 4 1 . ?
P4 P4 1_555 1 x,y,z 555 0 0 0 4 1 . ?
C10 C10 1_555 1 x,y,z 555 0 0 0 4 1 . ?
C11 C11 1_555 1 x,y,z 555 0 0 0 4 1 . ?
C12 C12 1_555 1 x,y,z 555 0 0 0 4 1 . ?
C13 C13 1_555 1 x,y,z 555 0 0 0 4 1 . ?
C14 C14 1_555 1 x,y,z 555 0 0 0 4 1 . ?
C15 C15 1_555 1 x,y,z 555 0 0 0 4 1 . ?
C16 C16 1_555 1 x,y,z 555 0 0 0 4 1 . ?
C18 C18 1_555 1 x,y,z 555 0 0 0 4 1 . ?
C19 C19 1_555 1 x,y,z 555 0 0 0 4 1 . ?
C20 C20 1_555 1 x,y,z 555 0 0 0 4 1 . ?
C21 C21 1_555 1 x,y,z 555 0 0 0 4 1 . ?
C22 C22 1_555 1 x,y,z 555 0 0 0 4 1 . ?
C23 C23 1_555 1 x,y,z 555 0 0 0 4 1 . ?
C24 C24 1_555 1 x,y,z 555 0 0 0 4 1 . ?
C25 C25 1_555 1 x,y,z 555 0 0 0 4 1 . ?
C26 C26 1_555 1 x,y,z 555 0 0 0 4 1 . ?
C29 C29 1_555 1 x,y,z 555 0 0 0 4 1 . ?
C30 C30 1_555 1 x,y,z 555 0 0 0 4 1 . ?
C31 C31 1_555 1 x,y,z 555 0 0 0 4 1 . ?
C32 C32 1_555 1 x,y,z 555 0 0 0 4 1 . ?
C33 C33 1_555 1 x,y,z 555 0 0 0 4 1 . ?
C34 C34 1_555 1 x,y,z 555 0 0 0 4 1 . ?
C35 C35 1_555 1 x,y,z 555 0 0 0 4 1 . ?
C36 C36 1_555 1 x,y,z 555 0 0 0 4 1 . ?
C49 C49 1_555 1 x,y,z 555 0 0 0 4 1 . ?
C50 C50 1_555 1 x,y,z 555 0 0 0 4 1 . ?
C51 C51 1_555 1 x,y,z 555 0 0 0 4 1 . ?
C52 C52 1_555 1 x,y,z 555 0 0 0 4 1 . ?
C54 C54 1_555 1 x,y,z 555 0 0 0 4 1 . ?
Pt1 Pt1 1_555 1 x,y,z 555 0 0 0 4 1 . ?
Pt2 Pt2 1_555 1 x,y,z 555 0 0 0 4 1 . ?
C17_1_545 C17 1_545 1 x,y,z 545 0 -1 0 4 1 . ?
C27_1_554 C27 1_554 1 x,y,z 554 0 0 -1 4 1 . ?
C28_1_554 C28 1_554 1 x,y,z 554 0 0 -1 4 1 . ?
C37_1_545 C37 1_545 1 x,y,z 545 0 -1 0 4 1 . ?
C38_1_545 C38 1_545 1 x,y,z 545 0 -1 0 4 1 . ?
C39_1_545 C39 1_545 1 x,y,z 545 0 -1 0 4 1 . ?
C40_1_545 C40 1_545 1 x,y,z 545 0 -1 0 4 1 . ?
C41_1_545 C41 1_545 1 x,y,z 545 0 -1 0 4 1 . ?
C42_1_545 C42 1_545 1 x,y,z 545 0 -1 0 4 1 . ?
C43_1_545 C43 1_545 1 x,y,z 545 0 -1 0 4 1 . ?
C44_1_545 C44 1_545 1 x,y,z 545 0 -1 0 4 1 . ?
C45_1_545 C45 1_545 1 x,y,z 545 0 -1 0 4 1 . ?
C46_1_545 C46 1_545 1 x,y,z 545 0 -1 0 4 1 . ?
C47_1_545 C47 1_545 1 x,y,z 545 0 -1 0 4 1 . ?
C48_1_545 C48 1_545 1 x,y,z 545 0 -1 0 4 1 . ?
C53_1_554 C53 1_554 1 x,y,z 554 0 0 -1 4 1 . ?
data_2001520_molecule_1
loop_
_publ_author_name
'Bennett, M. A.'
'Berry, D. E.'
'Beveridge, K. A.'
'Browning, J.'
'Russow, M. P.'
_publ_section_title
;
 \m-Hydroxo diplatinum(II) complex containing bridging cyclometallated
 1,3-bis(diphenylphosphino)propane as the tetrafluoroborate salt
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1320
_journal_page_last               1322
_journal_volume                  49
_journal_year                    1993
_[local]_cod_src_chemical_formula_moiety
'C54 H51 O1 P4 Pt2 1+, B1 F4 1-, 2(C1 H2 Cl2)'
_[local]_cod_src_chemical_formula_structural
'(Pt(C6H4)(C6H5)P(CH2)3P(C6H5))2OH+ BF4-'
_[local]_cod_src_chemical_formula_sum 'C56 H55 B Cl4 F4 O P4 Pt2'
_[local]_cod_src_chemical_name_systematic
;iucr:
bis-\m-(2-{[(diphenylphosphino)propyl](phenyl)phosphino}phenyl)-
1\kC^1^:2\k^2^P,P';1\k^2^P,P':2\kC^1^-\m-hydroxo-diplatinum(II)
tetrafluoroborate
 bis(dichloromethane)
 solvate
author:
\mHydroxy-bis(1-(diphenylphosphino)-3-(\m-ortho-phenyl,
 phenylphosphino)propane
platinum(II)) tetrafluoroborate disolvate
 (solvent=dichloromethane).
;
_cell_angle_alpha                90.0
_cell_angle_beta                 112.390(10)
_cell_angle_gamma                90.0
_cell_length_a                   25.008(4)
_cell_length_b                   14.045(2)
_cell_length_c                   17.378(3)
_cell_measurement_temperature    293
_diffrn_ambient_temperature      293
_diffrn_radiation_monochromator  none
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_theta_max         25
_[local]_cod_src_refine_ls_R_factor_obs .0597
_[local]_cod_src_refine_ls_wR_factor_obs .0619
_audit_creation_method
'Id: <script_name> <revision_nr> <date> <time> <author>'
_chemical_formula_sum            'B F4'
_cod_data_source_file            cif_molecule_093.inp
_cod_data_source_block           2001520
_cell_formula_units_Z            1
_space_group_name_H-M_alt        'P 1'
_cod_molecule_space_group_IT_number 14
_cod_molecule_is_polymer         no
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_refinement_flags
_atom_site_calc_flag
B1 B 0.360800 0.065600 0.848600 .153(3) ? ?
F1 F 0.334800 0.086700 0.903100 .153(3) ? ?
F2 F 0.417200 0.040000 0.892300 .153(3) ? ?
F4 F 0.359200 0.143900 0.800700 .153(3) ? ?
F3_1_545 F 0.332100 -0.008200 0.798200 .153(3) ? ?
loop_
_cod_molecule_atom_label
_cod_molecule_atom_orig_label
_cod_molecule_atom_symmetry
_cod_molecule_atom_symop_id
_cod_molecule_atom_symop_xyz
_cod_molecule_atom_transl_id
_cod_molecule_atom_transl_x
_cod_molecule_atom_transl_y
_cod_molecule_atom_transl_z
_cod_molecule_atom_mult
_cod_molecule_atom_mult_ratio
_cod_molecule_atom_assembly
_cod_molecule_atom_group
B1 B1 1_555 1 x,y,z 555 0 0 0 4 1 . ?
F1 F1 1_555 1 x,y,z 555 0 0 0 4 1 . ?
F2 F2 1_555 1 x,y,z 555 0 0 0 4 1 . ?
F4 F4 1_555 1 x,y,z 555 0 0 0 4 1 . ?
F3_1_545 F3 1_545 1 x,y,z 545 0 -1 0 4 1 . ?
data_2001520_molecule_2
loop_
_publ_author_name
'Bennett, M. A.'
'Berry, D. E.'
'Beveridge, K. A.'
'Browning, J.'
'Russow, M. P.'
_publ_section_title
;
 \m-Hydroxo diplatinum(II) complex containing bridging cyclometallated
 1,3-bis(diphenylphosphino)propane as the tetrafluoroborate salt
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1320
_journal_page_last               1322
_journal_volume                  49
_journal_year                    1993
_[local]_cod_src_chemical_formula_moiety
'C54 H51 O1 P4 Pt2 1+, B1 F4 1-, 2(C1 H2 Cl2)'
_[local]_cod_src_chemical_formula_structural
'(Pt(C6H4)(C6H5)P(CH2)3P(C6H5))2OH+ BF4-'
_[local]_cod_src_chemical_formula_sum 'C56 H55 B Cl4 F4 O P4 Pt2'
_[local]_cod_src_chemical_name_systematic
;iucr:
bis-\m-(2-{[(diphenylphosphino)propyl](phenyl)phosphino}phenyl)-
1\kC^1^:2\k^2^P,P';1\k^2^P,P':2\kC^1^-\m-hydroxo-diplatinum(II)
tetrafluoroborate
 bis(dichloromethane)
 solvate
author:
\mHydroxy-bis(1-(diphenylphosphino)-3-(\m-ortho-phenyl,
 phenylphosphino)propane
platinum(II)) tetrafluoroborate disolvate
 (solvent=dichloromethane).
;
_cell_angle_alpha                90.0
_cell_angle_beta                 112.390(10)
_cell_angle_gamma                90.0
_cell_length_a                   25.008(4)
_cell_length_b                   14.045(2)
_cell_length_c                   17.378(3)
_cell_measurement_temperature    293
_diffrn_ambient_temperature      293
_diffrn_radiation_monochromator  none
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_theta_max         25
_[local]_cod_src_refine_ls_R_factor_obs .0597
_[local]_cod_src_refine_ls_wR_factor_obs .0619
_audit_creation_method
'Id: <script_name> <revision_nr> <date> <time> <author>'
_chemical_formula_sum            'C Cl2'
_cod_data_source_file            cif_molecule_093.inp
_cod_data_source_block           2001520
_cell_formula_units_Z            1
_space_group_name_H-M_alt        'P 1'
_cod_molecule_space_group_IT_number 14
_cod_molecule_is_polymer         no
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_refinement_flags
_atom_site_attached_hydrogens
_atom_site_calc_flag
C55 C 0.374000 0.879100 0.532100 .103(8) ? 2 ?
Cl1 Cl 0.417400 0.831800 0.484000 .111(2) ? 0 ?
Cl2 Cl 0.301500 0.833700 0.476700 .108(2) ? 0 ?
loop_
_cod_molecule_atom_label
_cod_molecule_atom_orig_label
_cod_molecule_atom_symmetry
_cod_molecule_atom_symop_id
_cod_molecule_atom_symop_xyz
_cod_molecule_atom_transl_id
_cod_molecule_atom_transl_x
_cod_molecule_atom_transl_y
_cod_molecule_atom_transl_z
_cod_molecule_atom_mult
_cod_molecule_atom_mult_ratio
_cod_molecule_atom_assembly
_cod_molecule_atom_group
C55 C55 1_555 1 x,y,z 555 0 0 0 4 1 . ?
Cl1 Cl1 1_555 1 x,y,z 555 0 0 0 4 1 . ?
Cl2 Cl2 1_555 1 x,y,z 555 0 0 0 4 1 . ?
data_2001520_molecule_3
loop_
_publ_author_name
'Bennett, M. A.'
'Berry, D. E.'
'Beveridge, K. A.'
'Browning, J.'
'Russow, M. P.'
_publ_section_title
;
 \m-Hydroxo diplatinum(II) complex containing bridging cyclometallated
 1,3-bis(diphenylphosphino)propane as the tetrafluoroborate salt
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1320
_journal_page_last               1322
_journal_volume                  49
_journal_year                    1993
_[local]_cod_src_chemical_formula_moiety
'C54 H51 O1 P4 Pt2 1+, B1 F4 1-, 2(C1 H2 Cl2)'
_[local]_cod_src_chemical_formula_structural
'(Pt(C6H4)(C6H5)P(CH2)3P(C6H5))2OH+ BF4-'
_[local]_cod_src_chemical_formula_sum 'C56 H55 B Cl4 F4 O P4 Pt2'
_[local]_cod_src_chemical_name_systematic
;iucr:
bis-\m-(2-{[(diphenylphosphino)propyl](phenyl)phosphino}phenyl)-
1\kC^1^:2\k^2^P,P';1\k^2^P,P':2\kC^1^-\m-hydroxo-diplatinum(II)
tetrafluoroborate
 bis(dichloromethane)
 solvate
author:
\mHydroxy-bis(1-(diphenylphosphino)-3-(\m-ortho-phenyl,
 phenylphosphino)propane
platinum(II)) tetrafluoroborate disolvate
 (solvent=dichloromethane).
;
_cell_angle_alpha                90.0
_cell_angle_beta                 112.390(10)
_cell_angle_gamma                90.0
_cell_length_a                   25.008(4)
_cell_length_b                   14.045(2)
_cell_length_c                   17.378(3)
_cell_measurement_temperature    293
_diffrn_ambient_temperature      293
_diffrn_radiation_monochromator  none
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_theta_max         25
_[local]_cod_src_refine_ls_R_factor_obs .0597
_[local]_cod_src_refine_ls_wR_factor_obs .0619
_audit_creation_method
'Id: <script_name> <revision_nr> <date> <time> <author>'
_chemical_formula_sum            'C Cl2'
_cod_data_source_file            cif_molecule_093.inp
_cod_data_source_block           2001520
_cell_formula_units_Z            1
_space_group_name_H-M_alt        'P 1'
_cod_molecule_space_group_IT_number 14
_cod_molecule_is_polymer         no
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_refinement_flags
_atom_site_attached_hydrogens
_atom_site_calc_flag
C56 C 0.151000 0.844000 0.279000 .23(2) ? 2 ?
Cl3 Cl 0.121700 0.934600 0.193500 .163(3) ? 0 ?
Cl4 Cl 0.143800 0.883600 0.362900 .165(4) ? 0 ?
loop_
_cod_molecule_atom_label
_cod_molecule_atom_orig_label
_cod_molecule_atom_symmetry
_cod_molecule_atom_symop_id
_cod_molecule_atom_symop_xyz
_cod_molecule_atom_transl_id
_cod_molecule_atom_transl_x
_cod_molecule_atom_transl_y
_cod_molecule_atom_transl_z
_cod_molecule_atom_mult
_cod_molecule_atom_mult_ratio
_cod_molecule_atom_assembly
_cod_molecule_atom_group
C56 C56 1_555 1 x,y,z 555 0 0 0 4 1 . ?
Cl3 Cl3 1_555 1 x,y,z 555 0 0 0 4 1 . ?
Cl4 Cl4 1_555 1 x,y,z 555 0 0 0 4 1 . ?
