Bis(<i>cis</i>-1,4-diphenyl-1,4-diphosphacyclohexane-κ^2^<i>P</i>,<i>P</i>')platinum(II) bis(tetrafluoridoborate)
Morey, Tara S.; Miller, Susie M.; Helm, Monte L.; Acta Crystallographica Section E 63 (2007) m1983–m1983; doi:10.1107/S1600536807030115

data_2214380
_publ_section_title
;Bis(<i>cis</i>-1,4-diphenyl-1,4-diphosphacyclohexane-\k^2^<i>P</i>,<i>P</i>')platinum(II)
 bis(tetrafluoridoborate)
;
_journal_coeditor_code           RK2020
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1983
_journal_page_last               m1983
_journal_paper_doi               10.1107/S1600536807030115
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pt (C16 H18 P2)2] (B F4)2'
_chemical_formula_moiety         'C32 H36 P4 Pt 2+, 2(B F4 -)'
_chemical_formula_sum            'C32 H36 B2 F8 P4 Pt'
_chemical_formula_weight         913.20
_chemical_name_common            Pt(dpdpc)2(BF4)2
_chemical_name_systematic
;
Bis(<i>cis</i>-1,4-diphenyl-1,4-diphosphacyclohexane-\k^2^P,P')platinum(II)
bis(tetrafluoridoborate)
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.83270(15)
_cell_length_b                   10.83270(15)
_cell_length_c                   29.1244(6)
_cell_measurement_reflns_used    8065
_cell_measurement_temperature    373(2)
_cell_measurement_theta_max      33.16
_cell_measurement_theta_min      2.34
_cell_volume                     3417.67(10)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      373(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            41078
_diffrn_reflns_theta_full        33.17
_diffrn_reflns_theta_max         33.17
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    4.360
_exptl_absorpt_correction_T_max  0.647
_exptl_absorpt_correction_T_min  0.281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.870
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.007(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         6509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0180
_refine_ls_R_factor_gt           0.0156
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0084P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0321
_refine_ls_wR_factor_ref         0.0326
_reflns_number_gt                6151
_reflns_number_total             6509
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2020.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2214380
_cod_database_fobs_code          2214380