[1,1'-Bis(diphenylphosphanyl)ferrocene-κ^2^<i>P</i>,<i>P</i>']dichloridocadmium(II) dichloromethane disolvate
Zhu, Chengchen; Yang, Liguo; Li, Dacheng; Acta Crystallographica Section E 66 (2010) m1586–; doi:10.1107/S1600536810046635

data_2228541
_publ_section_title
;
 [1,1'-Bis(diphenylphosphanyl)ferrocene-\k^2^<i>P</i>,<i>P</i>']dichloridocadmium(II)
 dichloromethane disolvate
;
_journal_coeditor_code           RZ2517
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1586
_journal_paper_doi               10.1107/S1600536810046635
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd Fe (C17 H14 P)2 Cl2], 2C H2 Cl2'
_chemical_formula_moiety         'C34 H28 Cd Cl2 Fe P2, 2(C H2 Cl2)'
_chemical_formula_sum            'C36 H32 Cd Cl6 Fe P2'
_chemical_formula_weight         907.51
_chemical_name_systematic
;
[1,1'-Bis(diphenylphosphanyl)ferrocene-
\k^2^<i>P</i>,<i>P</i>']dichloridocadmium(II) dichloromethane disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                90.00
_cell_angle_beta                 93.3490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8114(10)
_cell_length_b                   23.594(2)
_cell_length_c                   17.6058(16)
_cell_measurement_reflns_used    3906
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.8785
_cell_measurement_theta_min      2.249
_cell_volume                     4068.6(7)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1023
_diffrn_reflns_av_sigmaI/netI    0.1066
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20307
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    1.376
_exptl_absorpt_correction_T_max  0.7249
_exptl_absorpt_correction_T_min  0.6160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.705
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0290P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.1060
_reflns_number_gt                3982
_reflns_number_total             7133
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz2517.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228541
_cod_database_fobs_code          2228541