3-[3-(4-Bromophenyl)-1-phenylpyrazol-5-yl]-2<i>H</i>-1-benzopyran-2-one
Singh, S. K.; Kumar, N.; Malhotra, S.; Bisht, K. S.; Parmar, V. S.; Errington, W.; Acta Crystallographica Section C 51 (1995) 2406–2407; doi:10.1107/S0108270195007438

data_2004105
_publ_section_title
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 3-[3-(4-Bromophenyl)-1-phenylpyrazol-5-yl]-2<i>H</i>-1-benzopyran-2-one
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2406
_journal_page_last               2407
_journal_paper_doi               10.1107/S0108270195007438
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C24 H15 Br N2 O2'
_chemical_formula_sum            'C24 H15 Br N2 O2'
_chemical_formula_weight         443.29
_chemical_name_systematic
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 3-[3'-(4-bromophenyl)-1'-phenylpyrazol-5'-yl] 2H-1-benzopyran-2-one
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.42(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.031(18)
_cell_length_b                   14.474(18)
_cell_length_c                   6.002(5)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      8
_cell_measurement_theta_min      5
_cell_volume                     1914(3)
_computing_cell_refinement       'Siemens P3R3 system'
_computing_data_collection       'Siemens P3R3 system'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    SHELXTL-Plus
_diffrn_ambient_temperature      220(2)
_diffrn_measurement_device       'Siemens P3R3'
_diffrn_measurement_method       \w-2\q
_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  0.0732
_diffrn_reflns_av_sigmaI/netI    0.0868
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2458
_diffrn_reflns_theta_max         22.55
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.171
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.862
_refine_diff_density_min         -1.210
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.062
_refine_ls_goodness_of_fit_obs   1.062
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         1304
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.061
_refine_ls_restrained_S_obs      1.072
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_obs          0.0832
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1019P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1623
_refine_ls_wR_factor_obs         0.1623
_reflns_number_observed          1037
_reflns_number_total             1308
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1011.cif
_cod_data_source_block           sbr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1019P)^2^] 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^)+(0.1019P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2004105