<i>cis</i>-{<i>trans</i>-1,2-Bis[2-(diphenylphosphino)benzamido]cyclohexane-κ^2^<i>P,P</i>'}dichloroplatinum(II) chloroform trisolvate
Burger, Sylvain; Therrien, Bruno; Süss-Fink, Georg; Acta Crystallographica Section E 60 (2004) m1163–m1165; doi:10.1107/S1600536804017209

data_2204062
_publ_section_title
;<i>cis</i>-{<i>trans</i>-1,2-Bis[2-(diphenylphosphino)benzamido]cyclohexane-\k^2^<i>P,P</i>'}dichloroplatinum(II)
 chloroform trisolvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1163
_journal_page_last               m1165
_journal_paper_doi               10.1107/S1600536804017209
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Pt (C44 H40 Cl2 N2 O2 P2)], 3C H Cl3'
_chemical_formula_moiety         'C44 H40 Cl2 N2 O2 P2 Pt, 3C H Cl3'
_chemical_formula_sum            'C47 H43 Cl11 N2 O2 P2 Pt'
_chemical_formula_weight         1314.81
_chemical_name_systematic
;
cis-{trans-1,2-bis[2-(diphenylphosphino)benzamido]cyclohexane-
\k^2^P,P'}dichloroplatinum(II) chloroform trisolvate
;
_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'
_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                 108.638(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.3200(9)
_cell_length_b                   11.1284(4)
_cell_length_c                   25.6676(12)
_cell_measurement_reflns_used    58409
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      24.94
_cell_volume                     5229.1(4)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2000)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2000)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1335
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            45476
_diffrn_reflns_theta_full        24.91
_diffrn_reflns_theta_max         24.91
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    3.347
_exptl_absorpt_correction_T_max  0.692
_exptl_absorpt_correction_T_min  0.324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing et al., 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'needle plate'
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.898
_refine_diff_density_min         -1.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         9068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0454P)^2^+9.7597P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                7600
_reflns_number_total             9068
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6337.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (4
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5229.2(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2204062
_cod_database_fobs_code          2204062