Crystallographic and spectroscopic characterization of 4-nitro-2-(trifluoromethyl)benzoic acid and 4-nitro-3-(trifluoromethyl)benzoic acid
Diehl III, George L.; Je, Lisa; Tanski, Joseph M.; Acta Crystallographica Section E 75 (2019) 524–528; doi:10.1107/S2056989019003979

data_2242882
_publ_section_title
;
 Crystallographic and spectroscopic characterization of
 4-nitro-2-(trifluoromethyl)benzoic acid and
 4-nitro-3-(trifluoromethyl)benzoic acid
;
_journal_coeditor_code           PK2616
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              524
_journal_page_last               528
_journal_paper_doi               10.1107/S2056989019003979
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C8 H4 F3 N O4'
_chemical_formula_moiety         'C8 H4 F3 N O4'
_chemical_formula_sum            'C8 H4 F3 N O4'
_chemical_formula_weight         235.12
_chemical_name_systematic
;
4-Nitro-3-(trifluoromethyl)benzoic acid
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 107.685(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8986(8)
_cell_length_b                   17.240(2)
_cell_length_c                   7.6912(9)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    125.(2)
_cell_measurement_theta_max      30.5228
_cell_measurement_theta_min      2.3625
_cell_volume                     871.50(18)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008b)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008b), <i>OLEX2</i> (Dolomanov <i>et al.</i>,
2009) and Mercury
(Macrae <i>et al.</i>,  2008)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      125(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4385
_diffrn_reflns_theta_full        30.53
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Sheldrick, 2008a)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.355
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2873
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0909P)^2^+0.0920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1499
_reflns_number_gt                2116
_reflns_number_total             2665
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2616sup1.cif
_cod_data_source_block           II
_cod_database_code               2242882
_cod_database_fobs_code          2242882
_shelx_hkl_checksum              35210
_shelx_res_checksum              5221