Chlorotris(triphenylphosphine)platinum(II) perchlorate dichloromethane disolvate
Ling Zhang; Si-Ling Wu; Qian-Yong Cao; Jing-Hua Liu; Acta Crystallographica Section E 62 (2006) m345–m346; doi:10.1107/S1600536806001826

data_2208191
_publ_section_title
;
 Chlorotris(triphenylphosphine)platinum(II) perchlorate dichloromethane
 disolvate
;
_journal_coeditor_code           WK6073
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m345
_journal_page_last               m346
_journal_paper_doi               10.1107/S1600536806001826
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Pt Cl (C18 H15 P)3] (Cl O4), 2C1 H2 Cl2'
_chemical_formula_moiety         'C54 H45 Cl1 P3 Pt +, Cl O4 -, 2C1 H2 Cl2'
_chemical_formula_sum            'C56 H49 Cl6 O4 P3 Pt'
_chemical_formula_weight         1201.73
_chemical_name_systematic
;Chlorotris(triphenylphosphine)platinum(II) perchlorate 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                 104.848(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.889(5)
_cell_length_b                   12.323(3)
_cell_length_c                   26.217(9)
_cell_measurement_reflns_used    992
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      24.74
_cell_measurement_theta_min      2.92
_cell_volume                     5586(3)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      303(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0717
_diffrn_reflns_av_sigmaI/netI    0.1019
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            28838
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    2.831
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.462
_refine_diff_density_min         -1.028
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         11417
_refine_ls_number_restraints     164
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0887P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1801
_reflns_number_gt                7366
_reflns_number_total             11417
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wk6073.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/c'
_cod_database_code               2208191
_cod_database_fobs_code          2208191