Linear-Chain Structure of Bis(<i>O</i>,<i>O</i>'-dimethyldithiophosphato)cadmium(II)
Ito, T.; Otake, M.; Acta Crystallographica Section C 52 (1996) 3024–3025; doi:10.1107/S0108270196010463

data_2005811
_publ_section_title
;
 Linear-Chain Structure of
 Bis(<i>O</i>,<i>O</i>'-dimethyldithiophosphato)cadmium(II)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3024
_journal_page_last               3025
_journal_paper_doi               10.1107/S0108270196010463
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cd (C2 H6 O2 P1 S2)2]'
_chemical_formula_moiety         'C4 H12 Cd1 O4 P2 S4'
_chemical_formula_structural     Cd[S2P(OCH3)2]2
_chemical_formula_sum            'C4 H12 Cd O4 P2 S4'
_chemical_formula_weight         426.72
_chemical_name_common            'Cadmium dimethyl dithiophosphate'
_chemical_name_systematic
;
Bis(O,O'-dimethyl dithiophosphato)Cadmium(II)
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_type_scat_source           'IntTabIV, Tables 2.2A and 2.3.1'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.282(4)
_cell_length_b                   17.837(5)
_cell_length_c                   8.488(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      25
_cell_measurement_theta_min      24
_cell_volume                     1405.3(10)
_computing_cell_refinement       CONTROL
_computing_data_collection
'CONTROL (Molecular Structure Corporation, 1988)'
_computing_data_reduction        TEXSAN
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'DEC VAX3200 Station'
_computing_structure_refinement  TEXSAN
_computing_structure_solution    DIRDIF
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Rigaku AFC-5S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3590
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         5
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.336
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type
'\y scans (TEXSAN; Molecular Structure Corporation, 1985)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.375
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1338
_refine_ls_R_factor_obs          0.0365
_refine_ls_shift/esd_max         0.0110
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0545
_reflns_number_observed          1338
_reflns_number_total             3515
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            oa1003.cif
_cod_data_source_block           I
_cod_original_cell_volume        1405.2(9)
_cod_original_sg_symbol_Hall     'P 21/c 21/c 2/n'
_cod_original_formula_sum        'C4 H12 Cd1 O4 P2 S4'
_cod_database_code               2005811