Crystal structure and Hirshfeld surface analysis of 8-azaniumylquinolinium tetrachloridozincate(II)
Umirova, Gulnora A.; Turaev, Khayit Kh.; Alimnazarov, Bekmurod Kh.; Kasimov, Sherzod A.; Djalilov, Abdulakhat T.; Ibragimov, Bakhtiyar T.; Ashurov, Jamshid M.; Acta Crystallographica Section E Crystallographic Communications 79 (2023) 856–861; doi:10.1107/S2056989023007466

data_2022849
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 8-azaniumylquinolinium tetrachloridozincate(II)
;
_journal_coeditor_code           WM5692
_journal_issue                   9
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              856
_journal_page_last               861
_journal_paper_doi               10.1107/S2056989023007466
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '(C9 H10 N2) [Zn Cl4]'
_chemical_formula_moiety         'C9 H10 N2 2+, Zn Cl4 2-'
_chemical_formula_sum            'C9 H10 Cl4 N2 Zn'
_chemical_formula_weight         353.36
_chemical_name_systematic
;
8-Azaniumylquinolinium tetrachloridozincate(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.8635(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.52646(6)
_cell_length_b                   13.40703(12)
_cell_length_c                   12.65801(11)
_cell_measurement_reflns_used    8253
_cell_measurement_temperature    566.15
_cell_measurement_theta_max      71.3480
_cell_measurement_theta_min      3.3170
_cell_volume                     1275.693(19)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      566.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy single source diffractometer with a HyPix3000 detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11239
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.436
_diffrn_reflns_theta_min         4.808
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    10.163
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2020)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.278
_refine_ls_extinction_coef       0.00359(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2474
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0231
_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^)+(0.0362P)^2^+0.3283P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0647
_reflns_number_gt                2341
_reflns_number_total             2474
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5692sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1275.692(19)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2022849
_shelx_estimated_absorpt_t_min   0.194
_shelx_estimated_absorpt_t_max   0.311
_shelx_hkl_checksum              49149
_shelx_res_checksum              89165
_cod_database_fobs_code 2022849