(2,5-Diphenylpent-4-yn-1-en-3-ylidene)triphenylphosphorane
Wang, Aichen; Wang, Qibao; Li, Xiaoyan; Acta Crystallographica Section E 64 (2008) o68–o68; doi:10.1107/S1600536807062034

data_2217198
_publ_section_title
;
 (2,5-Diphenylpent-4-yn-1-en-3-ylidene)triphenylphosphorane
;
_journal_coeditor_code           LW2053
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o68
_journal_page_last               o68
_journal_paper_doi               10.1107/S1600536807062034
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C35 H27 P'
_chemical_formula_moiety         'C35 H27 P'
_chemical_formula_sum            'C35 H27 P'
_chemical_formula_weight         478.54
_chemical_name_systematic
;
(2,5-Diphenylpent-4-yn-1-en-3-ylidene)triphenylphosphorane
;
_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           SHELXL-97
_cell_angle_alpha                116.00(3)
_cell_angle_beta                 97.24(3)
_cell_angle_gamma                108.47(3)
_cell_formula_units_Z            2
_cell_length_a                   11.439(2)
_cell_length_b                   11.609(2)
_cell_length_c                   11.913(2)
_cell_measurement_reflns_used    5612
_cell_measurement_temperature    383(2)
_cell_measurement_theta_max      23.23
_cell_measurement_theta_min      2.21
_cell_volume                     1281.9(7)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction
'SAINT (Bruker, 2001) and SHELXTL (Sheldrick, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      383(2)
_diffrn_measured_fraction_theta_full 1.97
_diffrn_measured_fraction_theta_max 1.97
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       '\w scans'
_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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9166
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0.015
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  0.9721
_exptl_absorpt_correction_T_min  0.9659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            'Purple red'
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         4661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1329
_reflns_number_gt                4077
_reflns_number_total             4661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lw2053.cif
_cod_data_source_block           I
_cod_original_cell_volume        1281.9(4)
_cod_database_code               2217198
_cod_database_fobs_code          2217198