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_2022123
_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 Cl N O2'
_chemical_formula_moiety         'C7 H6 Cl N O2'
_chemical_formula_sum            'C7 H6 Cl N O2'
_chemical_formula_weight         171.58
_chemical_name_systematic
;
1-(Chloromethyl)-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                 112.464(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7867(11)
_cell_length_b                   4.4744(4)
_cell_length_c                   15.0453(14)
_cell_measurement_reflns_used    8126
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.47
_cell_measurement_theta_min      2.78
_cell_volume                     733.26(12)
_computing_cell_refinement
;
RECIPE in X-AREA (Stoe & Cie, 2017)
;
_computing_data_collection
;
PILATUS in X-AREA (Stoe & Cie, 2017)
;
_computing_data_reduction
;
INTEGRATE and LANA in X-AREA (Stoe & Cie, 2017)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe STADIVARI'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            34338
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.996
_diffrn_reflns_theta_min         2.810
_diffrn_source                   'Genix Mo'
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[<i>LANA</i> (Blessing, 1995; Koziskova <i>et al.</i>, 2016)
in <i>X-AREA</i> (Stoe & Cie, 2017)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       plate
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         3231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0295
_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^)+(0.0462P)^2^+0.0937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                2604
_reflns_number_total             3231
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3749sup1.cif
_cod_data_source_block           1a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022123
_cod_database_fobs_code          2022123
_shelx_estimated_absorpt_t_min   0.882
_shelx_estimated_absorpt_t_max   0.982
_shelx_hkl_checksum              86201
_shelx_res_checksum              97586