(4-Bromo-3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)(2,6-difluorophenyl)methanone
Mei, Xiang-Dong; Liang, Yan-Hui; Wang, Zhong-Yue; Acta Crystallographica Section E 66 (2010) o115–; doi:10.1107/S1600536809052532

data_2224642
_publ_section_title
;
 (4-Bromo-3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)(2,6-difluorophenyl)methanone
;
_journal_coeditor_code           HB5260
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o115
_journal_paper_doi               10.1107/S1600536809052532
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C12 H9 Br F2 N2 O'
_chemical_formula_moiety         'C12 H9 Br F2 N2 O'
_chemical_formula_sum            'C12 H9 Br F2 N2 O'
_chemical_formula_weight         315.12
_chemical_name_systematic
;
(4-Bromo-3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)(2,6-difluorophenyl)methanone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 91.533(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.116(3)
_cell_length_b                   29.304(10)
_cell_length_c                   11.674(4)
_cell_measurement_reflns_used    768
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.17
_cell_volume                     2433.5(16)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELX97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15188
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    3.392
_exptl_absorpt_correction_T_max  0.596
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.079
_refine_diff_density_min         -0.466
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.268
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.268
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0402P)^2^+7.5951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1582
_reflns_number_gt                3819
_reflns_number_total             4276
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5260.cif
_cod_data_source_block           I
_cod_original_cell_volume        2433.5(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224642
_cod_database_fobs_code          2224642