Structural characterization and solvent vapor sorption of two solvent-dependent Zn(ii) supramolecular architectures based on a flexible tripodal thioether-based pyridyl ligand and a dicarboxylate-based ligand
Wang, Chih-Chieh; Chung, Yu-Chen; Liu, Chuan-Yien; Lee, Gene-Hsiang; Chien, Su-Ying; Chen, Bo-Hao; Chuang, Yu-Chun; CrystEngComm 25 (2023) 290–298; doi:10.1039/D2CE01440H

data_7245876
_publ_section_title
;
 Structural characterization and solvent vapor sorption of two
 solvent-dependent Zn(ii) supramolecular architectures based on a flexible
 tripodal thioether-based pyridyl ligand and a dicarboxylate-based ligand
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              290
_journal_page_last               298
_journal_paper_doi               10.1039/D2CE01440H
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C39 H45 N3 O9 S3 Zn'
_chemical_formula_weight         861.33
_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           SHELXL-2018/3
_audit_update_record
;
2022-10-11 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.8495(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4499(7)
_cell_length_b                   25.8927(11)
_cell_length_c                   9.3733(4)
_cell_measurement_reflns_used    27382
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      2.31
_cell_volume                     3992.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            33842
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.002
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.7767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       needle
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.479
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.062
_refine_diff_density_max         2.109
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         9173
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0964
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1273P)^2^+14.8904P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2575
_refine_ls_wR_factor_ref         0.2677
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7679
_reflns_number_total             9173
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01440h2.cif
_cod_data_source_block           ic21282
_cod_depositor_comments
'Adding full bibliography for 7245875--7245876.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7245876
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.692
_shelx_estimated_absorpt_t_max   0.950
_shelx_res_checksum              24178
_shelx_hkl_checksum              64414