μ-Hydroxo diplatinum(II) complex containing bridging cyclometallated 1,3-bis(diphenylphosphino)propane as the tetrafluoroborate salt
Bennett, M. A.; Berry, D. E.; Beveridge, K. A.; Browning, J.; Russow, M. P.; Acta Crystallographica Section C 49 (1993) 1320–1322; doi:10.1107/S0108270193000010

data_2001520
_publ_section_title
;
 \m-Hydroxo diplatinum(II) complex containing bridging cyclometallated
 1,3-bis(diphenylphosphino)propane as the tetrafluoroborate salt
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1320
_journal_page_last               1322
_journal_paper_doi               10.1107/S0108270193000010
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety
'C54 H51 O1 P4 Pt2 1+, B1 F4 1-, 2(C1 H2 Cl2)'
_chemical_formula_structural     '(Pt(C6H4)(C6H5)P(CH2)3P(C6H5))2OH+ BF4-'
_chemical_formula_sum            'C56 H55 B Cl4 F4 O P4 Pt2'
_chemical_formula_weight         1486.74
_chemical_name_systematic
;iucr:
bis-\m-(2-{[(diphenylphosphino)propyl](phenyl)phosphino}phenyl)-
1\kC^1^:2\k^2^P,P';1\k^2^P,P':2\kC^1^-\m-hydroxo-diplatinum(II)
tetrafluoroborate
 bis(dichloromethane)
 solvate
author:
\mHydroxy-bis(1-(diphenylphosphino)-3-(\m-ortho-phenyl,
 phenylphosphino)propane
platinum(II)) tetrafluoroborate disolvate
 (solvent=dichloromethane).
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 112.390(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   25.008(4)
_cell_length_b                   14.045(2)
_cell_length_c                   17.378(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      24
_cell_measurement_theta_min      12
_cell_volume                     5643.7(16)
_computing_cell_refinement       Nonius
_computing_data_collection       Nonius
_computing_data_reduction        'NEWCRYS2 (Bushnell, 1988)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  shelx76
_computing_structure_solution    'shelx76 (Sheldrick, 1976)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  none
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9461
_diffrn_reflns_reduction_process 'Lorentz polarization, absorption, scaling'
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.357
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   'EMPABS (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.75
_exptl_crystal_density_meas      1.74
_exptl_crystal_density_method    flotation
_exptl_crystal_description       block
_exptl_crystal_F_000             2828
_exptl_crystal_size_max          1.02
_exptl_crystal_size_mid          0.67
_exptl_crystal_size_min          0.65
_refine_diff_density_max         2.79
_refine_diff_density_min         -1.82
_refine_ls_goodness_of_fit_obs   1.8532
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           diagonal
_refine_ls_number_constraints    10
_refine_ls_number_parameters     320
_refine_ls_number_reflns         6803
_refine_ls_number_restraints     3\s
_refine_ls_R_factor_obs          .0597
_refine_ls_shift/esd_max         .027
_refine_ls_shift/esd_mean        .006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0619
_reflns_number_observed          6803
_reflns_number_total             9193
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            cd1032.cif
_cod_data_source_block           BBB
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-10-20

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.001F^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) +
0.001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5643.6
_cod_original_sg_symbol_H-M      P2~1~/a
_cod_database_code               2001520