Can we trust the experiment? Anisotropic displacement parameters in 1-(halomethyl)-3-nitrobenzene (halogen = Cl or Br)
Mroz, Damian; Wang, Ruimin; Englert, Ulli; Dronskowski, Richard; Acta Crystallographica Section C 76 (2020) –; doi:10.1107/S2053229620006221

data_2022126
_publ_section_title
;
 Can we trust the experiment? Anisotropic displacement parameters in
 1-(halomethyl)-3-nitrobenzene (halogen = Cl or Br)
;
_journal_coeditor_code           SK3749
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620006221
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C7 H6 Br N O2'
_chemical_formula_moiety         'C7 H6 Br N O2'
_chemical_formula_sum            'C7 H6 Br N O2'
_chemical_formula_weight         216.04
_chemical_name_systematic
;
1-(Bromomethyl)-3-nitrobenzene
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     other
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 112.56(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.152(9)
_cell_length_b                   4.470(3)
_cell_length_c                   15.070(11)
_cell_measurement_reflns_used    2817
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.2
_cell_measurement_theta_min      1.6
_cell_volume                     756.0(9)
_computing_cell_refinement
;
XDS (Kabsch <i>et al.</i>, 2010)
;
_computing_data_reduction
;
XDS (Kabsch <i>et al.</i>, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type
'kappa diffractometer (EH1) with Dectris CdTe area detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.61992
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18687
_diffrn_reflns_theta_full        21.836
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_min         1.583
_diffrn_source                   'beamline P24 at PETRA-III'
_exptl_absorpt_coefficient_mu    3.762
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_description       'block-shaped fragment'
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.905
_refine_diff_density_min         -1.293
_refine_ls_extinction_coef       0.024(3)
_refine_ls_extinction_expression Fc*=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         3233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0493P)^2^+0.4467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                3018
_reflns_number_total             3233
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3749sup1.cif
_cod_data_source_block           2b
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022126
_cod_database_fobs_code          2022126
_shelx_estimated_absorpt_t_min   0.705
_shelx_estimated_absorpt_t_max   0.864
_shelx_hkl_checksum              66398
_shelx_res_checksum              30107