Bis(thiourea)cadmium Halides
Celia Marcos; José M. Alía; Victor Adovasio; Manuel Prieto; Santiago García-Granda; Acta Crystallographica Section C 54 (1998) 1225–1229; doi:10.1107/S0108270198004314

data_2007647
_publ_section_title
;
 Bis(thiourea)cadmium Halides
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1225
_journal_page_last               1229
_journal_paper_doi               10.1107/S0108270198004314
_journal_volume                  54
_journal_year                    1998
_chemical_formula_analytical     'C2 H8 Cd1 Br2 N4 S2'
_chemical_formula_iupac          '[Cd Br2 (C H4 N2 S)2]'
_chemical_formula_structural     'Cd Br2 (S C (N H2)2)2'
_chemical_formula_sum            'C2 H8 Br2 Cd N4 S2'
_chemical_formula_weight         424.46
_chemical_name_common            'bis(thiourea)cadmium chloride'
_chemical_name_systematic
;
 Bis(thiourea)cadmium bromide
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.052(18)
_cell_length_b                   5.9892(19)
_cell_length_c                   13.542(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      15
_cell_volume                     1058.6(15)
_computing_cell_refinement       'DIRDIF (Beurskens et al., 1992)'
_computing_data_collection
;
CAD-4 Diffractometer Control Software (Enraf-Nonius, 1994)
;
_computing_data_reduction        'REFLEX (local program)'
_computing_molecular_graphics    'Xtal GX (Hall & Boulay, 1995)'
_computing_publication_material
;
 SHELXL93 (Sheldrick, 1993)
;
_computing_structure_refinement
;
 SHELXL93 (Sheldrick, 1993); geometrical calculations:
 PARST (Nardelli, 1983)
;
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.897
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Nonius CAD-4 diffractometer'
_diffrn_measurement_method       '\w-2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1896
_diffrn_reflns_theta_full        31.97
_diffrn_reflns_theta_max         31.97
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        3.9
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.956
_exptl_absorpt_correction_T_max  0.139
_exptl_absorpt_correction_T_min  0.027
_exptl_absorpt_correction_type   'XABS2 (Parkin et al., 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.429
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.198
_refine_diff_density_max         2.086
_refine_diff_density_min         -1.777
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0921P)^2^+4.8853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1910
_reflns_number_gt                1079
_reflns_number_total             1896
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1330.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0921P)^2^+4.8853P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0921P)^2^+4.8853P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1059(2)
_cod_original_sg_symbol_H-M      'P nam'
_cod_original_formula_sum        'C2 H8 Cd1 Br2 N4 S2'
_cod_database_code               2007647