The crystal structure of nitroterephthalic acid, C8H5NO6
Bourletidis How, Jeraldine Maire; Lemmerer, Andreas; Smith, Mark G.; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 875–876; doi:10.1515/ncrs-2023-0248

data_8107587
_publ_section_title
;
 The crystal structure of nitroterephthalic acid, C8H5NO6
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              875
_journal_page_last               876
_journal_paper_doi               10.1515/ncrs-2023-0248
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C8 H5 N O6'
_chemical_formula_sum            'C8 H5 N O6'
_chemical_formula_weight         211.13
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 100.726(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.8112(9)
_cell_length_b                   11.7614(8)
_cell_length_c                   11.1954(8)
_cell_measurement_reflns_used    4286
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.70
_cell_measurement_theta_min      2.82
_cell_measurement_wavelength     0.71073
_cell_volume                     1657.4(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2012) [1]'
_computing_data_collection       'APEX3 (Bruker, 2012) [1]'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker 2012) [1]'
_computing_molecular_graphics
'Ortep for Windows (Farrugia, 2012) and Mercury (Macrae et al., 2006) [4]'
_computing_publication_material
'WinGX publication routines (Farrugia, 2012) [5]'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015) [3]'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015) [2]'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture Photon CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25064
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.37
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016) [1]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.063
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+1.5377P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1247
_reflns_Friedel_coverage         0
_reflns_number_gt                1657
_reflns_number_total             2014
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0248_suppl.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8107587
_shelx_estimated_absorpt_t_min   0.96
_shelx_estimated_absorpt_t_max   0.991
_shelx_res_checksum              15363
_shelx_hkl_checksum              43509