A pseudo-trigonal bipyramidally coordinated Pt atom in dicarbonylbis(octacarbonyl-μ-dicyclohexylphosphidodirhenio)platinum(II)
Haupt, Hans-Jürgen; Flörke, Ulrich; Klose, Stefanie; Acta Crystallographica Section C 57 (2001) 810–811; doi:10.1107/S0108270101007399

data_2012096
_publ_section_title
;
 A pseudo-trigonal bipyramidally coordinated Pt atom in
 dicarbonylbis(octacarbonyl-\m-dicyclohexylphosphidodirhenio)platinum(II)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              810
_journal_page_last               811
_journal_paper_doi               10.1107/S0108270101007399
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[PtRe4 (CO)18 (C12 H22 P)2 ]'
_chemical_formula_moiety         'C42 H44 O18 P2 Pt Re4'
_chemical_formula_sum            'C42 H44 O18 P2 Pt Re4'
_chemical_formula_weight         1838.60
_chemical_name_systematic
;
 bis-(octacarbonyl-\m-dicyclohexylphosphido-dirhenium)-
 dicarbonyl-platinum
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.42(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.561(2)
_cell_length_b                   16.728(3)
_cell_length_c                   17.408(6)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      13.228
_cell_measurement_theta_min      7.513
_cell_volume                     4994(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1995a)'
_computing_data_reduction        'SHELXTL (Siemens, 1995b)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0591
_diffrn_reflns_av_sigmaI/netI    .1662
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10719
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 397
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.584
_exptl_absorpt_correction_T_max  .532
_exptl_absorpt_correction_T_min  .264
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.445
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .04
_refine_diff_density_max         1.332
_refine_diff_density_min         -1.088
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   .974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         10342
_refine_ls_number_restraints     984
_refine_ls_restrained_S_all      .932
_refine_ls_R_factor_all          .1606
_refine_ls_R_factor_gt           .0592
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0419P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1698
_reflns_number_gt                4254
_reflns_number_total             10342
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1465.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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012096
_cod_database_fobs_code          2012096