3-(4-Bromophenyl)-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde
Elkady, Mahmoud; Keck, Peter R. W. E. F.; Schollmeyer, Dieter; Laufer, Stefan; Acta Crystallographica Section E 68 (2012) o3397–; doi:10.1107/S1600536812046752

data_2236819
_publ_section_title
;
 3-(4-Bromophenyl)-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde
;
_journal_coeditor_code           BT6856
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3397
_journal_paper_doi               10.1107/S1600536812046752
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H11 Br N2 O'
_chemical_formula_moiety         'C16 H11 Br N2 O'
_chemical_formula_sum            'C16 H11 Br N2 O'
_chemical_formula_weight         327.18
_chemical_name_systematic
;
3-(4-Bromophenyl)-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde
;
_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                113.497(5)
_cell_angle_beta                 92.753(6)
_cell_angle_gamma                93.753(6)
_cell_formula_units_Z            4
_cell_length_a                   9.6716(8)
_cell_length_b                   11.4617(9)
_cell_length_c                   13.8257(10)
_cell_measurement_reflns_used    5561
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      2.74
_cell_volume                     1397.9(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2010)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2010)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2010)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14312
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    2.937
_exptl_absorpt_correction_T_max  0.65979
_exptl_absorpt_correction_T_min  0.47723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.733
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.1390
_refine_ls_R_factor_gt           0.0519
_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^)+(0.0707P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1217
_refine_ls_wR_factor_ref         0.1582
_reflns_number_gt                2856
_reflns_number_total             6740
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6856.cif
_cod_data_source_block           I
_cod_original_cell_volume        1397.91(19)
_cod_database_code               2236819
_cod_database_fobs_code          2236819