Crystal structure of 4-bromo-2-(1H-pyrazol-3-yl)phenol, C9H7BrN2O
Jaćimović, Željko K.; Kosović, Milica; Novaković, Sladjana B.; Bogdanović, Goran A.; Giester, Gerald; Kastratović, Vlatko; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 507–509; doi:10.1515/ncrs-2016-0392

data_8106587
_publ_section_title
;
 Crystal structure of 4-bromo-2-(1H-pyrazol-3-yl)phenol, C9H7BrN2O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              507
_journal_page_last               509
_journal_paper_doi               10.1515/ncrs-2016-0392
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C9 H7 Br N2 O'
_chemical_formula_sum            'C9 H7 Br N2 O'
_chemical_formula_weight         239.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 107.99(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.255(3)
_cell_length_b                   4.4119(9)
_cell_length_c                   25.923(5)
_cell_measurement_reflns_used    1912
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      2.07
_cell_volume                     1768.2(7)
_computing_cell_refinement       'Bruker APEX3 software suite [22]'
_computing_data_collection       'Bruker APEX3 software suite [22]'
_computing_data_reduction        'Bruker APEX3 software suite [22]'
_computing_structure_refinement  'SHELXL-2014 [23]'
_computing_structure_solution    'Bruker APEX3 software suite [22]'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker ApexII diffractometer'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            12745
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.044
_diffrn_reflns_theta_min         1.652
_diffrn_source                   'Incoatec Microfocus Source'
_exptl_absorpt_coefficient_mu    4.606
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.4994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_description       prism
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0344P)^2^+4.1373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0960
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1893
_reflns_number_total             2507
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2016-0392_suppl.cif
_cod_data_source_block           pz_11
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8106587
_shelxl_version_number           2014/6
_shelx_res_checksum              60913
_shelx_hkl_checksum              18213