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_2007646
_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 Cl2 N4 S2'
_chemical_formula_iupac          '[Cd Cl2 (C H4 N2 S)2]'
_chemical_formula_moiety         'Cd Cl2.2(S C N2 H4)'
_chemical_formula_structural     'Cd Cl2 (S C (N H2)2)2'
_chemical_formula_sum            'C2 H8 Cd Cl2 N4 S2'
_chemical_formula_weight         335.54
_chemical_name_common            'bis(thiourea)cadmium chloride'
_chemical_name_systematic
;
 Bis(thiourea)cadmium Chloride
;
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_audit_creation_method           PARSTCIF
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   13.148(5)
_cell_length_b                   5.8340(10)
_cell_length_c                   6.501(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.74
_cell_measurement_theta_min      11.82
_cell_volume                     498.7(3)
_computing_cell_refinement       'local programs'
_computing_data_collection       'local programs'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    'Xtal GX (Hall & Boulay, 1995)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       '\w-2\q scan technique'
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4176
_diffrn_reflns_theta_max         35.0
_diffrn_reflns_theta_min         3.5
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.091
_exptl_absorpt_correction_T_max  0.556
_exptl_absorpt_correction_T_min  0.443
_exptl_absorpt_correction_type   'psi-scan  (North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.235
_exptl_crystal_density_meas      2.320
_exptl_crystal_density_method    'flotation (Nardelli et al., 1956)'
_exptl_crystal_description       prism
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.059
_refine_diff_density_min         -2.135
_refine_ls_abs_structure_details 'Flack (1983) parameter = 0.02(2)'
_refine_ls_extinction_coef       0.127(4)
_refine_ls_extinction_method     SHELXL93_(Sheldrick,_1993)
_refine_ls_goodness_of_fit_all   1.053
_refine_ls_goodness_of_fit_obs   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1198
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.053
_refine_ls_restrained_S_obs      1.008
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_obs          .0177
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0682P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0428
_refine_ls_wR_factor_obs         .0397
_reflns_number_observed          1127
_reflns_number_total             1198
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            na1330.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0682P)^2^] 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^)+(0.0682P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P mn21'
_cod_original_formula_sum        'C2 H8 Cd1 Cl2 N4 S2'
_cod_database_code               2007646