[μ-1,1'-Bis(diphenylphosphino)ferrocene-<i>P,P</i>']bis[bis(<i>N,N</i>-diethyldithiocarbamato-<i>S,S</i>')cadmium(II)]
Dee, Cathleen M.; Tiekink, Edward R. T.; Acta Crystallographica Section E 58 (2002) m136–m138; doi:10.1107/S1600536802003604

data_2201203
_publ_section_title
'[\m-1,1'-Bis(diphenylphosphino)ferrocene-<i>P,P</i>']bis[bis(<i>N,N</i>-diethyldithiocarbamato-<i>S,S</i>')cadmium(II)]'
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m136
_journal_page_last               m138
_journal_paper_doi               10.1107/S1600536802003604
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C54 H68 Cd2 Fe N4 P2 S8'
_chemical_formula_sum            'C54 H68 Cd2 Fe N4 P2 S8'
_chemical_formula_weight         1372.19
_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                 98.4820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6641(6)
_cell_length_b                   13.1396(5)
_cell_length_c                   27.8664(11)
_cell_measurement_reflns_used    24873
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      1.5
_cell_volume                     6034.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_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    'DIRDIF92 PATTY (Beurskens et al., 1992)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker AXS SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.035
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            24873
_diffrn_reflns_theta_full        30.1
_diffrn_reflns_theta_max         30.1
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.304
_exptl_absorpt_correction_T_max  0.741
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.95
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         8787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.95
_refine_ls_R_factor_all          0.041
_refine_ls_R_factor_gt           0.031
_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^)+(0.0404P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.071
_refine_ls_wR_factor_ref         0.074
_reflns_number_gt                7066
_reflns_number_total             8787
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww6010.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2201203
_cod_database_fobs_code          2201203