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_2022304
_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], C H Cl3'
_chemical_formula_moiety         'C24 H20 Cl4 N12 Zn2, C H Cl3'
_chemical_formula_sum            'C50 H42 Cl14 N24 Zn4'
_chemical_formula_weight         1736.85
_chemical_name_systematic
'Bis(\m-4-{2-[(pyridin-3-yl)methyl]-2<i>H</i>-tetrazol-5-yl}pyridine)bis[dichloridozinc(II)] chloroform monosolvate'
_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   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 105.834(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.414(9)
_cell_length_b                   18.504(12)
_cell_length_c                   14.674(10)
_cell_measurement_reflns_used    6740
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.954
_cell_measurement_theta_min      2.86
_cell_volume                     3504(4)
_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 0.991
_diffrn_measured_fraction_theta_max 0.988
_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  0.0275
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15365
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.814
_exptl_absorpt_coefficient_mu    1.941
_exptl_absorpt_correction_T_max  0.4958
_exptl_absorpt_correction_T_min  0.4751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.420
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.424
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         6801
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0522P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0953
_reflns_number_gt                4796
_reflns_number_total             6801
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            op3008sup1.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2022304
_shelx_estimated_absorpt_t_min   0.475
_shelx_estimated_absorpt_t_max   0.496
_shelx_hkl_checksum              50712
_shelx_res_checksum              44853
_cod_database_fobs_code 2022304