Nicotinic acid bromide: a simple organic salt optical-electrical ferroelastic with high <i>T</i><sub>c</sub>.
Li, Jie; Zhang, Tie; Lun, Meng-Meng; Su, Chang-Yuan; Zhang, Zhi-Xu; Huang, Pei-Zhi; Zhang, Yi; Teri, Gele; Fu, Da-Wei; Chemical communications (Cambridge, England) 59 (2023) 4644–4647; doi:10.1039/d3cc00776f

data_7131466
_publ_section_title
;
 Nicotinic acid bromide: a simple organic salt optical-electrical
 ferroelastic with high <i>T</i><sub>c</sub>.
;
_journal_issue                   31
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4644
_journal_page_last               4647
_journal_paper_doi               10.1039/d3cc00776f
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'Br, C6 H6 N O2'
_chemical_formula_sum            'C6 H6 Br N O2'
_chemical_formula_weight         204.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2023-03-21 deposited with the CCDC.	2023-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.036(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.4792(5)
_cell_length_b                   6.9912(7)
_cell_length_c                   7.5202(4)
_cell_measurement_reflns_used    1021
_cell_measurement_temperature    413
_cell_measurement_theta_max      29.5510
_cell_measurement_theta_min      2.7280
_cell_volume                     387.20(5)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      413
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0151
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1702
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.727
_diffrn_reflns_theta_min         2.751
_exptl_absorpt_coefficient_mu    5.247
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23639
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_description       block
_exptl_crystal_F_000             200
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         835
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0710P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1045
_reflns_Friedel_coverage         0.000
_reflns_number_gt                619
_reflns_number_total             835
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc00776f3.cif
_cod_data_source_block           111
_cod_depositor_comments
'Adding full bibliography for 7131465--7131468.cif.'
_cod_database_code               7131466
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.622
_shelx_estimated_absorpt_t_min   0.420
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O1A-H1 = O1-H1
 0.93 with sigma of 0.003
3. Uiso/Uaniso restraints and constraints
Uanis(O1) = Uanis(O1A)
Uanis(O2A) = Uanis(O2)
4. Rigid body (RIGU) restrains
 O1, O2, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O1A)=Sof(O2A)=0.5*(1-FVAR(2))
 Sof(O1)=Sof(O2)=0.5*FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1B), C2(H2), C3(H3), C5(H5)
;
_shelx_res_checksum              40851
_shelx_hkl_checksum              61041
_olex2_submission_special_instructions 'No special instructions were received'