Syntheses and structures of three macrocyclic supramolecular complexes and one Zn^II^-containing coordination polymer generated from a semi-rigid multidentate N-containing ligand
Niu, Xiang-Long; Wei, Lin; Liu, Jian-Cheng; Jia, Wan-He; Ma, Jian-Ping; Wang, Lei; Wang, Jian-Cheng; Dong, Yu-Bin; Acta Crystallographica Section C 77 (2021) 29–39; doi:10.1107/S2053229620016083

data_2022303
_publ_section_title
;
 Syntheses and structures of three macrocyclic supramolecular complexes
 and one Zn^II^-containing coordination polymer generated from a
 semi-rigid multidentate N-containing ligand
;
_journal_coeditor_code           OP3008
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              29
_journal_page_last               39
_journal_paper_doi               10.1107/S2053229620016083
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Zn2 Cl4 (C12 H10 N6)2], 2C H2 Cl2'
_chemical_formula_moiety         'C24 H20 Cl4 N12 Zn2, 2(C H2 Cl2)'
_chemical_formula_sum            'C26 H24 Cl8 N12 Zn2'
_chemical_formula_weight         918.95
_chemical_name_systematic
'Bis(\m-4-{2-[(pyridin-3-yl)methyl]-2<i>H</i>-tetrazol-5-yl}pyridine)bis[dichloridozinc(II)] dichloromethane disolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 116.856(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.503(4)
_cell_length_b                   8.8791(11)
_cell_length_c                   15.4063(17)
_cell_measurement_reflns_used    4389
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.121
_cell_measurement_theta_min      2.649
_cell_volume                     3722.6(8)
_computing_cell_refinement
;
APEX2 (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9723
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.413
_exptl_absorpt_coefficient_mu    1.901
_exptl_absorpt_correction_T_max  0.5558
_exptl_absorpt_correction_T_min  0.5023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.350
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.730
_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     238
_refine_ls_number_reflns         3651
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0830P)^2^+1.8947P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                2797
_reflns_number_total             3651
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            op3008sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2022303
_shelx_estimated_absorpt_t_min   0.502
_shelx_estimated_absorpt_t_max   0.556
_shelx_hkl_checksum              73
_shelx_res_checksum              76560
_cod_database_fobs_code 2022303