scripts/cif_fix_values: tests/cases/cif_fix_values_053.inp data_(D)-3: NOTE, data name '_chemical_melting_point' was changed to '_chemical_temperature_decomposition' since the value had been given as '428-430 (dec)'. The value was changed to '429.0(10)' -- the average value was taken and precision was estimated.
data_global
loop_
_publ_author_name
_publ_author_address
'Burnett, Lynne A.'
;
Department of Chemistry
University of Aberdeen
Meston Walk
Aberdeen AB24 3UE
Scotland UK
;
'Ferreira, Vitor F.'
;
Departamento de Quimica Inorganica
Instituto de Quimica
Universidade Federal do Rio de Janeiro
CP 68563
21945-970 Rio de Janeiro
RJ
Brazil
;
'Howie, R. Alan'
;
Department of Chemistry
University of Aberdeen
Meston Walk
Aberdeen AB24 3UE
Scotland UK
;
'Rufino, Helena'
;
Department of Chemistry
University of Aberdeen
Meston Walk
Aberdeen AB24 3UE
Scotland UK
;
'Skakle, Janet M.S.'
;
Department of Chemistry
University of Aberdeen
Meston Walk
Aberdeen AB24 3UE
Scotland UK
;
'Wardell, James L.'
;
Department of Chemistry
University of Aberdeen
Meston Walk
Aberdeen AB24 3UE
Scotland UK

and

Departamento de Quimica Inorganica
Instituto de Quimica
Universidade Federal do Rio de Janeiro
CP 68563
21945-970 Rio de Janeiro
RJ
Brazil
;
'Wardell, Solange M.S.V'
;
Departamento de Quimica Organica
Instituto de Quimica
Universidade Federal Fluminense
24020-150
Niteroi
Rio de Janeiro
Brazil
;
_publ_contact_author_address
;
Department of Chemistry
University of Aberdeen
Meston Walk
Aberdeen AB24 3UE
Scotland UK
;
_publ_contact_author_email       r.a.howie@abdn.ac.uk
_publ_contact_author_fax         44(1224)272921
_publ_contact_author_name        'Dr. R. Alan Howie'
_publ_contact_author_phone       44(1224)272907
_publ_section_title
; 
Hydroxyl group interactions in stannylated carbohydrates. Structures and
thermal stabilities of 
5-deoxy-5-C-(Ph3Sn)-1,2-O-isopropylidene-alpha-D-xylofuranose,
5-deoxy-5-C-(IPh2)-1,2-O-isopropylidene-alpha-D- and -L-xylofuranose and
5-deoxy-5-C-(I2Ph)-1,2-O-isopropylidene-alpha-D- and -L-xylofuranose. 
;
_journal_coden_Cambridge         207
_journal_name_full               'Perkin Transactions 1'
data_(D)-3
_publ_requested_journal          test
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C26 H28 O4 Sn'
_chemical_formula_sum            'C26 H28 O4 Sn'
_chemical_formula_weight         523.17
_chemical_name_common            ?
_chemical_name_systematic
; 
5-Deoxy-1,2-O-isopropylidene-5-C-(triphenylstannyl)-alpha-
D-xylofuranose
;
_chemical_temperature_decomposition 429.0(10)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.78(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.820(10)
_cell_length_b                   6.658(6)
_cell_length_c                   14.427(12)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      7.85
_cell_volume                     1220.1(18)
_computing_cell_refinement       'Nicolet P3 software (Nicolet, 1980)'
_computing_data_collection       'Nicolet P3 software (Nicolet, 1980)'
_computing_data_reduction        'RDNIC (Howie, 1980)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_database_code_CSD               185948
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Nicolet P3'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1248
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4310
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  ?
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             532
_exptl_crystal_preparation       'from MeOH:CHCl3 2:1 v/v as solvent'
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_special_details
; 
?
;
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(6)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4215
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1060P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1659
_reflns_number_gt                3366
_reflns_number_total             4215
_reflns_threshold_expression     I>2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_chemical_melting_point' was changed to
'_chemical_temperature_decomposition' since the value had been given
as '428-430 (dec)'. The value was changed to '429.0(10)' -- the
average value was taken and precision was estimated.

Automatic conversion script
Id: <script_name> <revision_nr> <date> <time> <author> 
;
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.76484(4) 0.00000(13) 0.23761(4) 0.0457(2) Uani 1 d . . .
C1 C 0.4673(10) -0.1002(17) 0.3771(8) 0.057(3) Uani 1 d . . .
H1 H 0.4745 -0.1353 0.4436 0.069 Uiso 1 calc R . .
C2 C 0.3933(11) 0.0784(17) 0.3561(9) 0.064(3) Uani 1 d . . .
H2 H 0.3634 0.1238 0.4115 0.077 Uiso 1 calc R . .
C3 C 0.4599(11) 0.2373(19) 0.3186(10) 0.049(3) Uani 1 d . . .
H3A H 0.4201 0.3118 0.2668 0.058 Uiso 1 calc R . .
C4 C 0.5483(8) 0.1144(14) 0.2858(8) 0.044(2) Uani 1 d . . .
H4 H 0.5217 0.0577 0.2244 0.053 Uiso 1 calc R . .
C5 C 0.6514(8) 0.2093(17) 0.2785(8) 0.058(3) Uani 1 d . . .
H5A H 0.6788 0.2676 0.3385 0.070 Uiso 1 calc R . .
H5B H 0.6413 0.3173 0.2330 0.070 Uiso 1 calc R . .
C6 C 0.3108(8) -0.2014(17) 0.2875(9) 0.060(3) Uani 1 d . . .
C7 C 0.2819(12) -0.280(2) 0.1914(12) 0.093(5) Uani 1 d . . .
H7A H 0.2118 -0.2375 0.1677 0.139 Uiso 1 calc R . .
H7B H 0.2851 -0.4238 0.1923 0.139 Uiso 1 calc R . .
H7C H 0.3302 -0.2286 0.1518 0.139 Uiso 1 calc R . .
C8 C 0.2407(13) -0.275(3) 0.3550(14) 0.117(7) Uani 1 d . . .
H8A H 0.2584 -0.2082 0.4139 0.175 Uiso 1 calc R . .
H8B H 0.2500 -0.4174 0.3636 0.175 Uiso 1 calc R . .
H8C H 0.1686 -0.2475 0.3307 0.175 Uiso 1 calc R . .
O1 O 0.4186(8) -0.2574(14) 0.3218(8) 0.064(3) Uani 1 d . . .
O2 O 0.3154(5) 0.009(2) 0.2846(5) 0.073(2) Uani 1 d . . .
O3 O 0.5028(8) 0.3684(12) 0.3924(6) 0.070(2) Uani 1 d . . .
H3 H 0.4927 0.4854 0.3758 0.105 Uiso 1 calc R . .
O4 O 0.5632(5) -0.0487(9) 0.3516(5) 0.053(2) Uani 1 d . . .
C9 C 0.8840(8) 0.1601(17) 0.1796(8) 0.054(3) Uani 1 d . . .
C10 C 0.9913(9) 0.1327(19) 0.2097(9) 0.066(3) Uani 1 d . . .
H10 H 1.0121 0.0389 0.2564 0.079 Uiso 1 calc R . .
C11 C 1.0676(10) 0.242(3) 0.1719(12) 0.086(4) Uani 1 d . . .
H11 H 1.1386 0.2225 0.1934 0.103 Uiso 1 calc R . .
C12 C 1.0372(11) 0.377(2) 0.1030(12) 0.088(4) Uani 1 d . . .
H12 H 1.0883 0.4513 0.0780 0.105 Uiso 1 calc R . .
C13 C 0.9337(12) 0.408(2) 0.0695(10) 0.085(4) Uani 1 d . . .
H13 H 0.9143 0.4990 0.0214 0.102 Uiso 1 calc R . .
C14 C 0.8577(10) 0.2998(19) 0.1089(9) 0.069(3) Uani 1 d . . .
H14 H 0.7870 0.3219 0.0871 0.083 Uiso 1 calc R . .
C15 C 0.8300(8) -0.1936(15) 0.3466(7) 0.050(2) Uani 1 d . . .
C16 C 0.8089(9) -0.180(2) 0.4388(8) 0.067(3) Uani 1 d . . .
H16 H 0.7654 -0.0774 0.4551 0.081 Uiso 1 calc R . .
C17 C 0.8511(9) -0.314(2) 0.5064(9) 0.073(4) Uani 1 d . . .
H17 H 0.8364 -0.3002 0.5674 0.088 Uiso 1 calc R . .
C18 C 0.9141(10) -0.468(3) 0.4850(9) 0.079(5) Uani 1 d . . .
H18 H 0.9415 -0.5586 0.5308 0.094 Uiso 1 calc R . .
C19 C 0.9370(11) -0.487(4) 0.3944(9) 0.089(4) Uani 1 d . . .
H19 H 0.9798 -0.5907 0.3790 0.107 Uiso 1 calc R . .
C20 C 0.8963(11) -0.3514(19) 0.3273(9) 0.072(3) Uani 1 d . . .
H20 H 0.9132 -0.3649 0.2670 0.087 Uiso 1 calc R . .
C21 C 0.6865(8) -0.1871(15) 0.1281(7) 0.047(2) Uani 1 d . . .
C22 C 0.6048(8) -0.3116(15) 0.1461(8) 0.053(2) Uani 1 d . . .
H22 H 0.5837 -0.3125 0.2052 0.063 Uiso 1 calc R . .
C23 C 0.5549(10) -0.4336(17) 0.0771(9) 0.069(4) Uani 1 d . . .
H23 H 0.4993 -0.5147 0.0896 0.082 Uiso 1 calc R . .
C24 C 0.5869(10) -0.4368(19) -0.0114(9) 0.074(4) Uani 1 d . . .
H24 H 0.5537 -0.5203 -0.0581 0.089 Uiso 1 calc R . .
C25 C 0.6684(10) -0.314(2) -0.0285(8) 0.068(3) Uani 1 d . . .
H25 H 0.6906 -0.3142 -0.0873 0.082 Uiso 1 calc R . .
C26 C 0.7171(9) -0.1911(18) 0.0402(8) 0.057(3) Uani 1 d . . .
H26 H 0.7720 -0.1088 0.0273 0.069 Uiso 1 calc R . .
