[Ferrocene-1,1'-diylbis(diphenylphosphine-<i>P</i>)](toluene-3,4-dithiolato)platinum(II) dichloromethane solvate
Bacsa, John; Darkwa, James; Maisela, Letladi L.; Acta Crystallographica Section E 57 (2001) m109–m110; doi:10.1107/S1600536801002264

data_2200206
_publ_section_title
;[Ferrocene-1,1'-diylbis(diphenylphosphine-<i>P</i>)](toluene-3,4-dithiolato)platinum(II)
 dichloromethane solvate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m109
_journal_page_last               m110
_journal_paper_doi               10.1107/S1600536801002264
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Pt (C34 H28 Fe P2) (C7 H6 S2)], C H2 Cl2'
_chemical_formula_moiety         'C41 H34 Fe P2 Pt S2, C H2 Cl2'
_chemical_formula_sum            'C42 H36 Cl2 Fe P2 Pt S2'
_chemical_formula_weight         988.61
_chemical_name_common            ferrocenediylphosphinoplatinum
_chemical_name_systematic
;
[Ferrocene-1,1'-diylbis(diphenylphosphine-P)](3,4-toluenethio)platinum(II)
dichloromethane solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.5500(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5390(10)
_cell_length_b                   14.5500(10)
_cell_length_c                   17.8500(10)
_cell_measurement_reflns_used    4233
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     3764.1(4)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor,1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        SCALEPACK
_computing_molecular_graphics    'PLATON (Spek, 1997)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full .960
_diffrn_measured_fraction_theta_max .960
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w scans with \q offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0748
_diffrn_reflns_av_sigmaI/netI    .1042
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20154
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.467
_exptl_absorpt_correction_T_max  .489
_exptl_absorpt_correction_T_min  .264
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          .37
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .16
_refine_diff_density_max         1.431
_refine_diff_density_min         -1.927
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         8290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          .0873
_refine_ls_R_factor_gt           .0507
_refine_ls_shift/su_max          .004
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0476P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1106
_reflns_number_gt                5735
_reflns_number_total             8290
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6026.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_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200206
_cod_database_fobs_code          2200206