Crystal structure and Hirshfeld surface analysis of bis(6,7,8,9-tetrahydro-11<i>H</i>-pyrido[2,1-<i>b</i>]quinazolin-5-ium) tetrachloridozincate
Tojiboev, Akmaljon; Okmanov, Rasul; Englert, Ulli; Wang, Ruimin; Pan, Fangfang; Turgunov, Kambarali; Tashkhodjaev, Bakhodir; Acta Crystallographica Section E 77 (2021) 629–633; doi:10.1107/S2056989021004989

data_2243836
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 bis(6,7,8,9-tetrahydro-11<i>H</i>-pyrido[2,1-<i>b</i>]quinazolin-5-ium)
 tetrachloridozincate
;
_journal_coeditor_code           JQ2006
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              629
_journal_page_last               633
_journal_paper_doi               10.1107/S2056989021004989
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '(C12 H15 N2)2 [Zn Cl4]'
_chemical_formula_moiety         '2(C12 H15 N2 +), Cl4 Zn 2-'
_chemical_formula_sum            'C24 H30 Cl4 N4 Zn'
_chemical_formula_weight         581.69
_chemical_name_systematic
;
Bis(6,7,8,9-tetrahydro-11<i>H</i>-pyrido[2,1-<i>b</i>]quinazolin-5-ium)
tetrachloridozincate
;
_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
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 95.642(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2910(13)
_cell_length_b                   15.682(2)
_cell_length_c                   17.275(2)
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      53.46
_cell_measurement_theta_min      2.37
_cell_volume                     2504.8(6)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8 gonimeter with APEX CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         'Incoatec microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            170944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         54.792
_diffrn_reflns_theta_min         1.758
_exptl_absorpt_coefficient_mu    1.429
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_refine_diff_density_max         1.293
_refine_diff_density_min         -0.536
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         31478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0465P)^2^+0.1208P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1236
_reflns_number_gt                21664
_reflns_number_total             31478
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jq2006sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2504.7(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243836
_shelx_estimated_absorpt_t_min   0.674
_shelx_estimated_absorpt_t_max   0.735
_shelx_hkl_checksum              13328
_shelx_res_checksum              90578
_cod_database_fobs_code 2243836