1-Bromo-2,6-bis[(pyrazol-1-yl)methyl]benzene
Canty, Allan J.; Honeyman, R.Thomas; Skelton, Brian W.; White, Allan H.; Acta Crystallographica Section C 60 (2004) o98–o99; doi:10.1107/S0108270103027525

data_2013896
_publ_section_title
;
 1-Bromo-2,6-bis[(pyrazol-1-yl)methyl]benzene
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o98
_journal_page_last               o99
_journal_paper_doi               10.1107/S0108270103027525
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C14 H13 Br1 N4'
_chemical_formula_moiety         'C14 H13 Br1 N4'
_chemical_formula_sum            'C14 H13 Br N4'
_chemical_formula_weight         317.19
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                111.24(4)
_cell_angle_beta                 100.94(4)
_cell_angle_gamma                105.74(4)
_cell_formula_units_Z            2
_cell_length_a                   10.758(6)
_cell_length_b                   8.951(5)
_cell_length_c                   8.425(5)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      14.3
_cell_measurement_theta_min      12.2
_cell_volume                     689.3(8)
_computing_cell_refinement       'Syntex software'
_computing_data_collection       'Syntex software'
_computing_data_reduction
;
Xtal3.5 (Hall et al., 1995)
;
_computing_molecular_graphics    Xtal3.5
_computing_publication_material  'BONDLA and CIFIO in Xtal3.5'
_computing_structure_refinement  'CRYLSQ in Xtal3.5'
_computing_structure_solution    Xtal3.5
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max .92
_diffrn_measurement_device_type
;
  Syntex P21 diffractometer
;
_diffrn_measurement_method       '2\q-\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_sigmaI/netI    0
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2231
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.1
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         8
_exptl_absorpt_coefficient_mu    2.97
_exptl_absorpt_correction_T_max  .72
_exptl_absorpt_correction_T_min  .41
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
  XTAL absorb
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             320
_exptl_crystal_size_max          .67
_exptl_crystal_size_mid          .32
_exptl_crystal_size_min          .12
_refine_diff_density_max         .767
_refine_diff_density_min         -.501
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.098
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .077
_refine_ls_R_factor_gt           .040
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .00009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w = 1/(\s^2^(F^2^) + 2.5F^2^ + .002F^4^)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .155
_refine_ls_wR_factor_ref         .155
_reflns_number_gt                1304
_reflns_number_total             2231
_reflns_threshold_expression     'I > 2.00 \s(I)'
_cod_data_source_file            ta1429.cif
_cod_data_source_block           II
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_original_formula_sum        'C14 H13 Br1 N4'
_cod_database_code               2013896
_cod_database_fobs_code          2013896