Bis(<i>O</i>-methyldithiocarbonato)cadmium(II)
Young Jr, Victor G.; Tiekink, Edward R. T.; Acta Crystallographica Section E 58 (2002) m537–m539; doi:10.1107/S1600536802015945

data_2201300
_publ_section_title
;
 Bis(<i>O</i>-methyldithiocarbonato)cadmium(II)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m537
_journal_page_last               m539
_journal_paper_doi               10.1107/S1600536802015945
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cd (S2 C2 H3 O)2 ]'
_chemical_formula_moiety         'C4 H6 Cd O2 S4'
_chemical_formula_sum            'C4 H6 Cd O2 S4'
_chemical_formula_weight         326.73
_chemical_name_common            'Cadmium methylxanthate'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 107.993(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.006(2)
_cell_length_b                   3.9728(3)
_cell_length_c                   12.5126(14)
_cell_measurement_reflns_used    2655
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      21.4
_cell_measurement_theta_min      2.7
_cell_volume                     898.58(16)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART-KAPPA (Bruker, 1998)'
_computing_data_reduction        'SHELXTL (Bruker, 2000)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Mosaic KappaCCD'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         'APS 15-ID-C synchrotron'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.56357
_diffrn_reflns_av_R_equivalents  0.084
_diffrn_reflns_av_sigmaI/netI    0.013
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6696
_diffrn_reflns_theta_full        21.4
_diffrn_reflns_theta_max         21.4
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.722
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.72
_refine_diff_density_min         -1.22
_refine_ls_extinction_coef       0.0301(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    'see experimental section'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         1031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.030
_refine_ls_R_factor_gt           0.030
_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^)+(0.0667P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.073
_refine_ls_wR_factor_ref         0.073
_reflns_number_gt                992
_reflns_number_total             1031
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6189.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        898.59(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2201300
_cod_database_fobs_code          2201300