Pyrazinamide-IBr: An Organic-Inorganic Hybrid Crystal Exhibiting Giant Optical Anisotropy
Duan, Meng-Fan; Mao, Jiang-Gao; Yang, Bing-Ping; Dalton Transactions  (2026) –; doi:10.1039/D6DT00414H

data_7720703
_publ_section_title
;
 Pyrazinamide-IBr: an organic-inorganic hybrid crystal exhibiting giant
 optical anisotropy.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6002
_journal_page_last               6007
_journal_paper_doi               10.1039/d6dt00414h
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C5 H5 Br I N3 O'
_chemical_formula_sum            'C5 H5 Br I N3 O'
_chemical_formula_weight         329.93
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2qr04n
_audit_creation_date             2026-01-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2026-01-21 deposited with the CCDC.	2026-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                78.114(6)
_cell_angle_beta                 82.770(6)
_cell_angle_gamma                81.684(6)
_cell_formula_units_Z            2
_cell_length_a                   5.0035(3)
_cell_length_b                   7.5923(5)
_cell_length_c                   11.9383(9)
_cell_measurement_reflns_used    1660
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      28.3730
_cell_measurement_theta_min      2.9370
_cell_volume                     436.96(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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.849
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0938
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3870
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.438
_diffrn_reflns_theta_min         2.762
_exptl_absorpt_coefficient_mu    8.185
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.508
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             304
_refine_diff_density_max         1.125
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0680
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1579
_reflns_number_total             2058
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00414h2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7720703.cif.'
_cod_database_code               7720703
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C2(H2)
2.b X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
;
_shelx_res_checksum              49285
_shelx_hkl_checksum              46553
_olex2_submission_special_instructions 'No special instructions were received'