1-(3,5-Dichlorophenyl)-3-trifluoromethyl-1<i>H</i>-pyrazol-5-yl 2-chlorobenzoate
Fan, Mei-Lian; Tao, Li; Sun, Cheng-Gao; Huang, Cai-Juan; Chao, Zi-Sheng; Acta Crystallographica Section E 62 (2006) o505–o507; doi:10.1107/S1600536806000237

data_2207969
_publ_section_title
;
 1-(3,5-Dichlorophenyl)-3-trifluoromethyl-1<i>H</i>-pyrazol-5-yl
 2-chlorobenzoate
;
_journal_coeditor_code           BH6056
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o505
_journal_page_last               o507
_journal_paper_doi               10.1107/S1600536806000237
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C17 H8 Cl3 F3 N2 O2'
_chemical_formula_moiety         'C17 H8 Cl3 F3 N2 O2'
_chemical_formula_sum            'C17 H8 Cl3 F3 N2 O2'
_chemical_formula_weight         435.60
_chemical_melting_point          .386E-305
_chemical_name_systematic
;
1-(3,5-Dichlorophenyl)-3-trifluoromethyl-1H-pyrazol-5-yl 2-chlorobenzoate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.512(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.060(3)
_cell_length_b                   19.531(6)
_cell_length_c                   21.868(7)
_cell_measurement_reflns_used    3881
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.50
_cell_measurement_theta_min      2.28
_cell_volume                     3442(2)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19365
_diffrn_reflns_theta_full        26.56
_diffrn_reflns_theta_max         26.56
_diffrn_reflns_theta_min         1.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7086
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.051P)^2^+0.9811P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1245
_reflns_number_gt                3882
_reflns_number_total             7086
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh6056.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        3442.2(19)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2207969
_cod_database_fobs_code          2207969