Platinum(II) 1,5-COD Oxo Complexes
Hui Shan; Alan James; Paul R. Sharp; Inorganic Chemistry 37 (1998) 5727–5732; doi:10.1021/ic980818+

data_4327698
_publ_contact_author
;
 Paul R. Sharp
 Department of Chemistry
 University of Missouri
 Columbia, MO  65211
;
_publ_contact_author_email       SharpP@missouri.edu
_publ_contact_author_fax         573-882-2754
_publ_contact_author_phone       573-882-7715
_publ_section_title
;
 Platinum(II) 1,5-COD Oxo Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5727
_journal_page_last               5732
_journal_paper_doi               10.1021/ic980818+
_journal_volume                  37
_journal_year                    1998
_chemical_formula_structural     '[(Ph3P)3PtAuPPh3]+ BF4- C4H8O'
_chemical_formula_sum            'C76 H68 Au B F4 O P4 Pt'
_chemical_formula_weight         1600.11
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 97.166(15)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   20.426(6)
_cell_length_b                   13.4980(11)
_cell_length_c                   24.703(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      10.00
_cell_volume                     6758(3)
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9619
_diffrn_reflns_theta_max         22.93
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.37
_exptl_absorpt_correction_T_max  0.9981
_exptl_absorpt_correction_T_min  0.5932
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3146.03
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.37
_refine_diff_density_min         -0.81
_refine_ls_goodness_of_fit_obs   1.35
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         6960
_refine_ls_R_factor_all          0.034
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.045
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0005F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.044
_refine_ls_wR_factor_obs         0.044
_reflns_number_observed          6960
_reflns_number_total             9357
_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_cod_data_source_file            ic9808182B_5.cif
_cod_data_source_block           '[(Ph3P)3PtAuPPh3]BF4_5'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0005F^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/(\s^2^(F)+0.0005F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Pt Au P4 B F4 C76 H68 O '
_cod_database_code               4327698