Structures of the cadmium halide complexes [{CdCl~2~(dmso)(MeOH)}~<i>n~</i>] and [{CdBr~2~(dmso)(MeOH)}~<i>n~</i>] with coordinated dimethyl sulfoxide and methanol
Nieuwenhuyzen, M.; Robinson, W. T.; Wilkins, C. J.; Acta Crystallographica Section C 49 (1993) 1173–1175; doi:10.1107/S0108270192012150

data_2001626
_publ_section_title
;
 Structures of the cadmium halide complexes
 [{CdCl~2~(dmso)(MeOH)}~<i>n~</i>] and
 [{CdBr~2~(dmso)(MeOH)}~<i>n~</i>] with coordinated dimethyl sulfoxide
 and methanol
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1173
_journal_page_last               1175
_journal_paper_doi               10.1107/S0108270192012150
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C3 H10 Br2 Cd O2 S'
_chemical_formula_weight         382.4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 121.38(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.520(6)
_cell_length_b                   10.692(4)
_cell_length_c                   14.124(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    170
_cell_measurement_theta_max      18
_cell_measurement_theta_min      7
_cell_volume                     1872.0(13)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  '0.0867 (see below)'
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3590
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        +-2.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.92
_exptl_absorpt_correction_T_max  0.772
_exptl_absorpt_correction_T_min  0.218
_exptl_absorpt_correction_type   'empirical (\y scans)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.714
_exptl_crystal_description       'cut (broken) from diamond-shaped block'
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.46
_refine_diff_density_max         1.92
_refine_diff_density_min         -3.63
_refine_ls_goodness_of_fit_obs   1.83
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1764
_refine_ls_R_factor_obs          .0563
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+gF^2^] where  g = 0.0006'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0727
_reflns_number_observed          1764
_reflns_number_total             2156
_reflns_observed_criterion       F>6\s(F)
_cod_data_source_file            mu1030.cif
_cod_data_source_block           mu1030_structure_2_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+gF^2^] where g =
0.0006' 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^(F)+gF^2^] where g = 0.0006'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1872.0(1.2)
_cod_original_formula_sum        'C3 H10 Br2 Cd1 O2 S1'
_cod_database_code               2001626