3-(4-Chlorophenyl)-5-(4-methylphenyl)-1-phenyl-2-pyrazoline
Huan-Mei Guo; Fang-Fang Jian; Pu-Su Zhao; Ben-Yu Huang; Cui-Hua Lin; Acta Crystallographica Section E 63 (2007) o2622–o2622; doi:10.1107/S1600536807018867

data_2213184
_publ_section_title
;
 3-(4-Chlorophenyl)-5-(4-methylphenyl)-1-phenyl-2-pyrazoline
;
_journal_coeditor_code           BT2344
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2622
_journal_page_last               o2622
_journal_paper_doi               10.1107/S1600536807018867
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C22 H19 Cl N2'
_chemical_formula_moiety         'C22 H19 Cl N2'
_chemical_formula_sum            'C22 H19 Cl N2'
_chemical_formula_weight         346.84
_chemical_name_systematic
;
3-(4-Chlorophenyl)-5-(4-methylphenyl)-1-phenyl-2-pyrazoline
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.557(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.614(11)
_cell_length_b                   5.698(3)
_cell_length_c                   14.232(6)
_cell_measurement_reflns_used    1354
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      20.70
_cell_measurement_theta_min      2.38
_cell_volume                     1902.4(16)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0836
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5424
_diffrn_reflns_theta_full        26.47
_diffrn_reflns_theta_max         26.47
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  0.9599
_exptl_absorpt_correction_T_min  0.9294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.216
_refine_ls_abs_structure_details 'Flack (1983), 1575 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.03(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3715
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0683P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1450
_reflns_number_gt                2190
_reflns_number_total             3715
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2344.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1902.6(15)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               2213184
_cod_database_fobs_code          2213184