Crystal structure and Hirshfeld surface analysis of two iHOFs based on CH...NC hydrogen bonding.
Qin, Qiaoqi; Liu, Jiamin; Luan, Xinyu; Xu, Jianqiao; Jiang, Long; Acta crystallographica. Section C, Structural chemistry 80 (2024) –; doi:10.1107/S2053229624005850

data_2312553
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of two iHOFs based on
 CH...NC hydrogen bonding.
;
_journal_coeditor_code           JX3084
_journal_issue                   8
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624005850
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C14 H10 N3 +, Br -'
_chemical_formula_moiety         'C14 H10 N3 +, Br -'
_chemical_formula_sum            'C14 H10 Br N3'
_chemical_formula_weight         300.16
_chemical_name_systematic
;
4-Cyano-<i>N</i>-(4-cyanobenzyl)pyridinium bromide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7734(4)
_cell_length_b                   7.0554(3)
_cell_length_c                   19.7544(10)
_cell_measurement_reflns_used    6776
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      59.421
_cell_measurement_theta_min      3.893
_cell_volume                     1222.79(10)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
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SAINT (Bruker, 2016)
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_computing_molecular_graphics
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
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OLEX2 (Dolomanov <i>et al.</i>,  2009) and
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_structure_refinement
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SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15238
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         59.421
_diffrn_reflns_theta_min         3.894
_diffrn_source                   MetalJet
_diffrn_source_current           3.57
_diffrn_source_power             0.24947160000000
_diffrn_source_voltage           69.88
_exptl_absorpt_coefficient_mu    2.936
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.586
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0282
_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^)+(0.0252P)^2^+1.2992P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0687
_reflns_number_gt                1245
_reflns_number_total             1461
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jx3084sup1.cif
_cod_data_source_block           iHOFI
_cod_database_code               2312553
_shelx_estimated_absorpt_t_min   0.758
_shelx_estimated_absorpt_t_max   0.867
_shelx_hkl_checksum              93697
_shelx_res_checksum              32633
_cod_database_fobs_code 2312553