2-Diphenylphosphanyl-1-methyl-1<i>H</i>-benzimidazole
Jenkins, Darkus E.; Assefa, Zerihun; Acta Crystallographica Section E 69 (2013) o1364–; doi:10.1107/S1600536813020588

data_2238384
_publ_section_title
;
 2-Diphenylphosphanyl-1-methyl-1<i>H</i>-benzimidazole
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1364
_journal_paper_doi               10.1107/S1600536813020588
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C20 H18 N2 P'
_chemical_formula_moiety         'C20 H18 N2 P'
_chemical_formula_sum            'C20 H18 N2 P'
_chemical_formula_weight         317.33
_chemical_name_systematic
;
2-Diphenylphosphanyl-1-methyl-1<i>H</i>-benzimidazole
;
_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                74.215(7)
_cell_angle_beta                 67.172(7)
_cell_angle_gamma                70.346(7)
_cell_formula_units_Z            2
_cell_length_a                   9.574(2)
_cell_length_b                   9.904(3)
_cell_length_c                   10.513(3)
_cell_measurement_reflns_used    3787
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.04
_cell_measurement_theta_min      2.21
_cell_volume                     853.7(4)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'SMART Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'JMol (Hanson, 2010)'
_computing_publication_material  'publcif (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART X2S'
_diffrn_measurement_method       automatic
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8036
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.13
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  0.9920
_exptl_absorpt_correction_T_min  0.9235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             334
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2973
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0576P)^2^+0.2237P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                2497
_reflns_number_total             2973
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kp2457.cif
_cod_data_source_block           I
_cod_original_cell_volume        853.6(4)
_cod_database_code               2238384
_cod_database_fobs_code          2238384