data_2204347_molecule_0
loop_
_publ_author_name
'Liao, Wuping'
'Dronskowski, Richard'
_publ_section_title
;
 \b-Strontium carbodiimide
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i124
_journal_page_last               i126
_journal_volume                  60
_journal_year                    2004
_[local]_cod_src_chemical_formula_iupac 'Sr C N2'
_[local]_cod_src_chemical_formula_moiety 'Sr C N2'
_[local]_cod_src_chemical_formula_structural 'Sr C N2'
_[local]_cod_src_chemical_formula_sum 'C N2 Sr'
_[local]_cod_src_chemical_name_systematic
;
\b-Strontium cyanamide
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_length_a                   3.9732(5)
_cell_length_b                   3.9732(5)
_cell_length_c                   15.028(3)
_cell_measurement_temperature    293(2)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_theta_full        30.25
_diffrn_reflns_theta_max         30.25
_[local]_cod_src_refine_ls_R_factor_all 0.0174
_[local]_cod_src_refine_ls_R_factor_gt 0.0174
_[local]_cod_src_refine_ls_wR_factor_gt 0.0408
_[local]_cod_src_refine_ls_wR_factor_ref 0.0408
_audit_creation_method
'Id: <script_name> <revision_nr> <date> <time> <author>'
_chemical_formula_sum            'C N2 Sr'
_cod_data_source_file            cif_molecule_132.inp
_cod_data_source_block           2204347
_cell_formula_units_Z            1
_space_group_name_H-M_alt        'P 1'
_cod_molecule_space_group_IT_number 166
_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_occupancy
_atom_site_refinement_flags
_atom_site_calc_flag
C C 0.000000 0.000000 0.000000 0.0126(14) 1 S d
N N 0.000000 0.000000 0.082000 0.0182(10) 1 S d
Sr Sr 0.333300 0.666700 0.166700 0.0145(3) 1 S d
N_4_554 N 0.000000 0.000000 -0.082000 0.0182(10) 1 S d
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
C C 1_555 1 x,y,z 555 0 0 0 3 12
N N 1_555 1 x,y,z 555 0 0 0 6 6
Sr Sr 1_555 1 x,y,z 555 0 0 0 3 12
N_4_554 N 4_554 4 y,x,-z 554 0 0 -1 6 6
loop_
_cod_molecule_transform_label
_cod_molecule_transform_symop
C -y,x-y,z
C -x+y,-x,z
C y,x,-z
C x-y,-y,-z
C -x,-x+y,-z
C -x,-y,-z
C y,-x+y,-z
C x-y,x,-z
C -y,-x,z
C -x+y,y,z
C x,x-y,z
N -y,x-y,z
N -x+y,-x,z
N -y,-x,z
N -x+y,y,z
N x,x-y,z
Sr -y,x-y,z
Sr -x+y,-x,z
Sr y+2/3,x+1/3,-z+1/3
Sr x-y+2/3,-y+1/3,-z+1/3
Sr -x+2/3,-x+y+1/3,-z+1/3
Sr -y,-x,z
Sr -x+y,y,z
Sr x,x-y,z
Sr -x+2/3,-y+1/3,-z+1/3
Sr y+2/3,-x+y+1/3,-z+1/3
Sr x-y+2/3,x+1/3,-z+1/3
N_4_554 -x+y,-x,z
N_4_554 -y,x-y,z
N_4_554 -y,-x,z
N_4_554 x,x-y,z
N_4_554 -x+y,y,z
