Structural and theoretical analysis of 2-chloro-4-nitroaniline and 2-methyl-6-nitroaniline salts
Medviediev, Volodymyr; Daszkiewicz, Marek; Acta Crystallographica Section C 77 (2021) 125–136; doi:10.1107/S2053229621001455

data_2022325
_publ_section_title
;
 Structural and theoretical analysis of 2-chloro-4-nitroaniline and
 2-methyl-6-nitroaniline salts
;
_journal_coeditor_code           DV3005
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              125
_journal_page_last               136
_journal_paper_doi               10.1107/S2053229621001455
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C6 H6 Cl N2 O2 +, Br -'
_chemical_formula_moiety         'C6 H6 Cl N2 O2 +, Br -'
_chemical_formula_sum            'C6 H6 Br Cl N2 O2'
_chemical_formula_weight         253.49
_chemical_name_systematic
;
2-Chloro-4-nitroanilinium bromide
;
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
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Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
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_cell_length_b                   7.90017(17)
_cell_length_c                   20.2729(4)
_cell_measurement_reflns_used    7548
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      27.3650
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_cell_volume                     916.35(3)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
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DIAMOND (Brandenburg & Putz, 2008) and OLEX2 (Dolomanov <i>et al.</i>,
2009)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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SHELXL2018 (Sheldrick, 2015b)
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SHELXS97 (Sheldrick, 2008)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Xcalibur Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_limit_h_max       8
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_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
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_diffrn_reflns_theta_max         29.994
_diffrn_reflns_theta_min         2.767
_diffrn_source                   'fine-focus sealed X-ray tube'
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;
{CrysAlis PRO (Rigaku OD, 2015), based on expressions derived by
Clark & Reid (1995)]
;
_exptl_crystal_colour            'clear yellowish colourless'
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_exptl_crystal_size_max          0.358
_exptl_crystal_size_mid          0.261
_exptl_crystal_size_min          0.216
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.697
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 881 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.008(4)
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0322P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0623
_reflns_number_gt                2340
_reflns_number_total             2669
_reflns_threshold_expression     'I > 2\s(I)'
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'Adding full bibliography for 2022325--2022329.cif.'
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