Redetermination of the crystal structure of 3-bromonitrobenzene at 200 K, C6H4BrNO2 – temperature effects on cell constants
Manana, Pholani; Hosten, Eric C.; Betz, Richard; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 1131–1133; doi:10.1515/ncrs-2021-0226

data_8104546
_publ_section_title
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 Redetermination of the crystal structure of 3-bromonitrobenzene at
 200&#x00A0;K, C6H4BrNO2&#x00A0;-- temperature effects on cell constants
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_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1131
_journal_page_last               1133
_journal_paper_doi               10.1515/ncrs-2021-0226
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C6 H4 Br N O2'
_chemical_formula_sum            'C6 H4 Br N O2'
_chemical_formula_weight         202.01
_chemical_name_common            <i>meta</i>-bromonitrobenzene
_chemical_name_systematic        3-bromonitrobenzene
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     SHELXS
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.3992(17)
_cell_length_b                   5.9311(4)
_cell_length_c                   5.2923(4)
_cell_measurement_reflns_used    1966
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      2.86
_cell_volume                     671.70(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3459
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.303
_diffrn_reflns_theta_min         1.903
_exptl_absorpt_coefficient_mu    6.048
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5179
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;                                                              
SADABS [6]                                         
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_description       rod
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.504
_exptl_crystal_size_mid          0.259
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details
;                                                                          
Flack, H. D. (1983)                                                        
<i>Acta Cryst.</i> A<b>39</b>, 882--892.    				    
;
_refine_ls_abs_structure_Flack   0.026(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1595
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.027200P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0708
_reflns_Friedel_coverage         0.730
_reflns_Friedel_fraction_full    0.954
_reflns_Friedel_fraction_max     0.897
_reflns_number_gt                1364
_reflns_number_total             1595
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0226_suppl.cif
_cod_data_source_block           1
_cod_database_code               8104546
_shelx_estimated_absorpt_t_min   0.100
_shelx_estimated_absorpt_t_max   0.485
_iucr_geom_bonds_special_details
;                                                              
<i>C<i>~g~(1) is the centroid of carbon atoms C1--C6.               
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