<i>trans</i>-Bis(carbazol-3-ylethynyl)bis(tri-<i>n</i>-butylphosphine)platinum(II)
Khan, Muhammad S.; Al-Saadi, Rahma K. M.; Male, Louise; Raithby, Paul R.; Bjernemose, Jens; Acta Crystallographica Section E 59 (2003) m774–m776; doi:10.1107/S1600536803017872

data_2202992
_publ_section_title
<i>trans</i>-Bis(carbazol-3-ylethynyl)bis(tri-<i>n</i>-butylphosphine)platinum(II)
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m774
_journal_page_last               m776
_journal_paper_doi               10.1107/S1600536803017872
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Pt (C12 H27 P)2 (C14 H8 N)2]'
_chemical_formula_moiety         'C52 H70 N2 P2 Pt'
_chemical_formula_sum            'C52 H70 N2 P2 Pt'
_chemical_formula_weight         980.13
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.2380(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.28600(10)
_cell_length_b                   19.4330(3)
_cell_length_c                   13.6980(2)
_cell_measurement_reflns_used    25483
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     2395.94(6)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997)'
_computing_data_reduction
'HKL DENZO (Otwinowski & Minor, 1997) and SCALEPACK'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997), X-SEED (Barbour, 1999) and
POV-Ray for Windows (Cason, 1999)
;
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35095
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.03
_exptl_absorpt_correction_T_max  0.683
_exptl_absorpt_correction_T_min  0.538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.695
_refine_diff_density_min         -1.323
_refine_ls_extinction_coef       0.0016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         4221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc  w= 1/[\s^2^(Fo^2^)+(0.0312P)^2^+0.9277P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0615
_reflns_number_gt                3270
_reflns_number_total             4221
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww6109.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2202992
_cod_database_fobs_code          2202992