[3-(4-Bromophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]acetonitrile
Malhotra, Sanjay; Parmar, Virinder S.; Errington, William; Acta Crystallographica Section C 53 (1997) 1885–1887; doi:10.1107/S0108270197011384

data_2006771
_publ_section_title
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 [3-(4-Bromophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]acetonitrile
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1885
_journal_page_last               1887
_journal_paper_doi               10.1107/S0108270197011384
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C18 H14 Br N3 O'
_chemical_formula_weight         368.23
_chemical_name_systematic
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 [3-(4-Bromophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]acetonitrile
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.742(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.896(2)
_cell_length_b                   4.1678(4)
_cell_length_c                   28.487(2)
_cell_measurement_reflns_used    4117
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.64
_cell_measurement_theta_min      1.62
_cell_volume                     3141.5(4)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994a)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL/PC (Siemens, 1994b)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.401
_diffrn_measured_fraction_theta_max 0.401
_diffrn_measurement_device_type  'Siemens SMART CCD area'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            9246
_diffrn_reflns_theta_full        28.64
_diffrn_reflns_theta_max         28.64
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    2.625
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.081
_refine_ls_R_factor_gt           0.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0269P)^2^+8.5584P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.112
_reflns_number_gt                2691
_reflns_number_total             3688
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1183.cif
_cod_data_source_block           smp1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0269P)^2^+8.5584P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0269P)^2^+8.5584P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3141.4(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2006771
_cod_database_fobs_code          2006771