1,3-Diphenyl-1<i>H</i>-pyrazol-5-yl 4-chlorobenzoate
Li, Jiang-Sheng; Duan, Xue-Min; Huang, Peng-Mian; Zeng, Tao; Fan, Mei-Lian; Acta Crystallographica Section E 61 (2005) o3862–o3863; doi:10.1107/S1600536805033982

data_2207258
_publ_section_title
;
 1,3-Diphenyl-1<i>H</i>-pyrazol-5-yl 4-chlorobenzoate
;
_journal_coeditor_code           HK6045
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3862
_journal_page_last               o3863
_journal_paper_doi               10.1107/S1600536805033982
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C22 H15 Cl N2 O2'
_chemical_formula_moiety         'C22 H15 Cl N2 O2'
_chemical_formula_sum            'C22 H15 Cl N2 O2'
_chemical_formula_weight         374.81
_chemical_melting_point          399.4(5)
_chemical_name_systematic
;
1,3-diphenyl-1H-pyrazol-5-yl 4-chlorobenzoate
;
_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
_cell_angle_alpha                80.890(5)
_cell_angle_beta                 75.500(6)
_cell_angle_gamma                72.550(6)
_cell_formula_units_Z            2
_cell_length_a                   7.934(3)
_cell_length_b                   10.607(4)
_cell_length_c                   11.752(4)
_cell_measurement_reflns_used    1612
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.88
_cell_measurement_theta_min      2.58
_cell_volume                     909.7(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART, (Bruker, 1997)'
_computing_data_reduction        SAINT
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4664
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.131
_refine_diff_density_min         -0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0452P)^2^+0.2055P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1123
_reflns_number_gt                2173
_reflns_number_total             3195
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk6045.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_chemical_melting_point' value '398.8-399.9' was changed to
'399.4(5)' - the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '398.8-399.9' was changed to
'399.4(5)' - the average value was taken and precision was
estimated.

'_symmetry_cell_setting' value 'Triclinic' changed to
'triclinic' 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        909.6(6)
_cod_database_code               2207258
_cod_database_fobs_code          2207258