High-Pressure Investigation of 2,4,6-Trinitro-3-bromoanisole (TNBA): Structural Determination and Piezochromism
Childs, Christian M.; Steele, Brad A.; Grivickas, Paulius; Zhang, Dongzhou; Crowhurst, Jonathan; Kuo, I-Feng W.; Bastea, Sorin; Clarke, Samantha M.; The Journal of Physical Chemistry C 126 (2022) 1176–1187; doi:10.1021/acs.jpcc.1c08804

data_1566305
_publ_section_title
;
 High-Pressure Investigation of 2,4,6-Trinitro-3-bromoanisole (TNBA):
 Structural Determination and Piezochromism
;
_journal_issue                   2
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              1176
_journal_page_last               1187
_journal_paper_doi               10.1021/acs.jpcc.1c08804
_journal_volume                  126
_journal_year                    2022
_chemical_formula_moiety         'C7 H4 Br N3 O7'
_chemical_formula_sum            'C7 H4 Br N3 O7'
_chemical_formula_weight         322.029
_chemical_name_systematic        '2,4,6-Trinitro-3-Bromo Anisole (TNBA)'
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     dual
_audit_creation_date             2021-12-12
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_cell_angle_alpha                90
_cell_angle_beta                 115.048(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5476(6)
_cell_length_b                   9.0500(4)
_cell_length_c                   11.9209(4)
_cell_measurement_temperature    273.15
_cell_volume                     1030.90(9)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.5578
_diffrn_measured_fraction_theta_max 0.4946
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.43409
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_Laue_measured_fraction_full 0.5578
_diffrn_reflns_Laue_measured_fraction_max 0.4946
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2059
_diffrn_reflns_point_group_measured_fraction_full 0.5578
_diffrn_reflns_point_group_measured_fraction_max 0.4946
_diffrn_reflns_theta_full        15.0970
_diffrn_reflns_theta_max         15.78
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.064
_exptl_absorpt_correction_T_max  0.7338
_exptl_absorpt_correction_T_min  0.5858
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.075
_exptl_crystal_F_000             633.396
_refine_diff_density_max         0.9645
_refine_diff_density_min         -0.8656
_refine_diff_density_rms         0.2241
_refine_ls_d_res_high            0.7981
_refine_ls_d_res_low             6.9365
_refine_ls_goodness_of_fit_ref   1.2772
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    6
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.2772
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2189
_refine_ls_wR_factor_ref         0.3090
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                777
_reflns_number_total             1050
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            jp1c08804_si_001.cif
_cod_data_source_block           julyp1_0m
_cod_database_code               1566305
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6)
2.b Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c)
;
_olex2_submission_original_sample_id '2,4,6-Trinitro-3-Bromo Anisole (TNBA)'
_olex2_submission_special_instructions 'No special instructions were received'