Bis[5-(anthracen-9-ylmethyl)-1,5,9-triazacyclododecan-1-ium] tetrachloridozincate
Ichimaru, Yoshimi; Kato, Koichi; Jin, Wanchun; Kurihara, Masaaki; Kurosaki, Hiromasa; IUCrData 10 (2025) x250356–; doi:10.1107/S2414314625003566

data_1574635
_publ_section_title
;
 Bis[5-(anthracen-9-ylmethyl)-1,5,9-triazacyclododecan-1-ium]
 tetrachloridozincate
;
_journal_coeditor_code           BX4034
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x250356
_journal_paper_doi               10.1107/S2414314625003566
_journal_volume                  10
_journal_year                    2025
_chemical_formula_iupac          '(C24 H32 N3)2 [Zn Cl4]'
_chemical_formula_moiety         '2(C24 H32 N3 +), Cl4 Zn 2-'
_chemical_formula_sum            'C48 H64 Cl4 N6 Zn'
_chemical_formula_weight         932.22
_chemical_name_systematic
;
Bis[5-(anthracen-9-ylmethyl)-1,5,9-triazacyclododecan-1-ium]
tetrachloridozincate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.4070(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0683(2)
_cell_length_b                   18.4885(2)
_cell_length_c                   17.7569(2)
_cell_measurement_reflns_used    30005
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      68.1530
_cell_measurement_theta_min      2.4910
_cell_volume                     4610.44(10)
_computing_cell_refinement
;
CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-i'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1187
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47324
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.267
_diffrn_reflns_theta_min         3.147
_exptl_absorpt_coefficient_mu    3.179
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.858
_refine_diff_density_min         -1.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         8409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0947P)^2^+1.0170P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                7651
_reflns_number_total             8409
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bx4034.cif
_cod_data_source_block           I
_cod_database_code               1574635
_shelx_estimated_absorpt_t_min   0.218
_shelx_estimated_absorpt_t_max   0.386
_shelx_hkl_checksum              26657
_shelx_res_checksum              29424