(Biphenyl-2,2'-diyl)[1,3-bis(diphenylphosphanyl)propane-κ^2^<i>P</i>,<i>P</i>']platinum(II)
Rillema, D. Paul; Moore, Curtis; Jehan, Ali; IUCrData 1 (2016) x161277–; doi:10.1107/S2414314616012773

data_1543902
_publ_section_title
;
 (Biphenyl-2,2'-diyl)[1,3-bis(diphenylphosphanyl)propane-\k^2^<i>P</i>,<i>P</i>']platinum(II)
;
_journal_coeditor_code           WM4022
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x161277
_journal_paper_doi               10.1107/S2414314616012773
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '[Pt (C12 H8) (C27 H26 P2)]'
_chemical_formula_moiety         'C39 H34 P2 Pt'
_chemical_formula_sum            'C39 H34 P2 Pt'
_chemical_formula_weight         759.69
_chemical_name_systematic
(Biphenyl-2,2'-diyl)[1,3-bis(diphenylphosphanyl)propane-\k^2^<i>P</i>,<i>P</i>']platinum(II)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4487(8)
_cell_length_b                   16.8817(13)
_cell_length_c                   17.3829(14)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.346
_cell_measurement_theta_min      2.274
_cell_volume                     3066.2(4)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEXII'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34318
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.356
_diffrn_reflns_theta_min         1.682
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.708
_exptl_absorpt_correction_T_max  0.0916
_exptl_absorpt_correction_T_min  0.0609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2013)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_description       Block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.129
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.315
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2339 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   -0.015(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0172
_refine_ls_R_factor_gt           0.0162
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0167P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0346
_refine_ls_wR_factor_ref         0.0349
_reflns_number_gt                5472
_reflns_number_total             5614
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4022sup1.cif
_cod_data_source_block           I
_cod_database_code               1543902
_shelx_estimated_absorpt_t_min   0.525
_shelx_estimated_absorpt_t_max   0.582
_shelx_hkl_checksum              17868
_shelx_res_checksum              83716
_cod_database_fobs_code 1543902