<i>trans</i>-(μ-5,5'-Diethynyl-2,2'-bipyridine)bis[phenylbis(triethylphosphine)platinum(II)]
Khan, Muhammad S.; Al-Suti, Mohammed K.; Ahrens, Birte; Raithby, Paul R.; Teat, Simon J.; Acta Crystallographica Section E 60 (2004) m735–m737; doi:10.1107/S1600536804010359

data_2203748
_publ_section_title
<i>trans</i>-(\m-5,5'-Diethynyl-2,2'-bipyridine)bis[phenylbis(triethylphosphine)platinum(II)]
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m735
_journal_page_last               m737
_journal_paper_doi               10.1107/S1600536804010359
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Pt2 (C6 H5)2 (C14 H6 N2) (C6 H15 P)4]'
_chemical_formula_moiety         'C50 H76 N2 P4 Pt2'
_chemical_formula_sum            'C50 H76 N2 P4 Pt2'
_chemical_formula_weight         1219.19
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                92.130(2)
_cell_angle_beta                 90.032(2)
_cell_angle_gamma                94.958(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2651(7)
_cell_length_b                   16.6840(14)
_cell_length_c                   16.8258(14)
_cell_measurement_reflns_used    25942
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.3
_cell_measurement_theta_min      21.7
_cell_volume                     2589.4(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'Bruker AXS SMART 1K CCD'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Daresbury SRS, Station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6941
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25942
_diffrn_reflns_theta_full        29.31
_diffrn_reflns_theta_max         29.31
_diffrn_reflns_theta_min         1.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.554
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.633
_refine_diff_density_min         -1.858
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         13587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.04P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                11103
_reflns_number_total             13587
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6135.cif
_cod_data_source_block           I
_cod_database_code               2203748
_cod_database_fobs_code          2203748