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_4327694
_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
'{(1,5-COD)Pt(\m-OAuPPh3)]2}+2 (BF4-)2 (CHCl3)4'
_chemical_formula_sum            'C28 H29 Au B Cl6 F4 O P Pt'
_chemical_formula_weight         1104.08
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.580(20)
_cell_angle_beta                 102.860(20)
_cell_angle_gamma                111.630(20)
_cell_formula_units_Z            2
_cell_length_a                   9.187(4)
_cell_length_b                   12.149(3)
_cell_length_c                   17.680(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      9.00
_cell_volume                     1719.8(11)
_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      183(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  0.019
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5382
_diffrn_reflns_theta_max         22.92
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    16.86
_exptl_absorpt_correction_T_max  0.9996
_exptl_absorpt_correction_T_min  0.3557
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    2.132
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1033.87
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.07
_refine_diff_density_min         -1.77
_refine_ls_goodness_of_fit_obs   1.98
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         3963
_refine_ls_R_factor_all          0.024
_refine_ls_R_factor_obs          0.024
_refine_ls_shift/esd_max         0.001
_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         0.055
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          3963
_reflns_number_total             4771
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_data_source_file            ic9808182B_1.cif
_cod_data_source_block           '[(1,5-COD)Pt(u-OAuPPh3)]2(BF4)2_1'
_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_cell_volume        1719.8(10)
_cod_original_formula_sum        'Pt Au P B F4 C28 H29 O Cl6 '
_cod_database_code               4327694