1,2-Bis[(3,5-diphenyl-1<i>H</i>-pyrazol-1-yl)methyl]benzene
Spencer, Lara C.; Guzei, Ilia A.; Segapelo, Tebogo V.; Darkwa, James; Acta Crystallographica Section E 68 (2012) o2584–; doi:10.1107/S1600536812032801

data_2236048
_publ_section_title
;
 1,2-Bis[(3,5-diphenyl-1<i>H</i>-pyrazol-1-yl)methyl]benzene
;
_journal_coeditor_code           ZQ2175
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2584
_journal_paper_doi               10.1107/S1600536812032801
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C38 H30 N4'
_chemical_formula_moiety         'C38 H30 N4'
_chemical_formula_sum            'C38 H30 N4'
_chemical_formula_weight         542.66
_chemical_name_systematic
;
1,2-Bis[(3,5-diphenyl-1<i>H</i>-pyrazol-1-yl)methyl]benzene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 110.1020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5338(2)
_cell_length_b                   13.6779(2)
_cell_length_c                   15.0051(2)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.0347
_cell_measurement_theta_min      3.2380
_cell_volume                     2801.18(7)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), publCIF (Westrip, 2010) and
<i>ModiCIFer</i> (Guzei,
2007)
;
_computing_structure_refinement
'SHELXTL (Sheldrick, 2008) and <i>FCF_filter</i> (Guzei, 2007)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '0.50\% \w and 0.5 \% \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            44869
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         71.77
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0515P)^2^+0.8417P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                4496
_reflns_number_total             5337
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zq2175.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236048
_cod_database_fobs_code          2236048