Design and synthesis of two functional coordination polymers based on the 1,1′-bis(3-carboxybenzyl)-4,4′-bipyridinium ligand
Chen, Jiali; Fu, Yuying; Liu, Qiaoyun; Shen, Shoujie; Liu, Jinjian; CrystEngComm 26 (2024) 5518–5524; doi:10.1039/D4CE00732H

data_7249372
_publ_section_title
;
 Design and synthesis of two functional coordination polymers based on the
 1,1&#x2032;-bis(3-carboxybenzyl)-4,4&#x2032;-bipyridinium ligand
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              5518
_journal_page_last               5524
_journal_paper_doi               10.1039/D4CE00732H
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C21 H14 N O6 Zn'
_chemical_formula_sum            'C21 H14 N O6 Zn'
_chemical_formula_weight         441.70
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-01-09 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 127.242(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.1367(18)
_cell_length_b                   11.0593(11)
_cell_length_c                   21.1107(18)
_cell_measurement_reflns_used    7260
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.375
_cell_measurement_theta_min      2.237
_cell_volume                     3742.6(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  '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  0.0789
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26521
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.499
_diffrn_reflns_theta_min         2.147
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.352
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       block
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.0577
_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^)+(0.0495P)^2^+5.2375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1320
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2902
_reflns_number_total             4736
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00732h2.cif
_cod_data_source_block           mo_2024010812_0m
_cod_depositor_comments
'Adding full bibliography for 7249372--7249373.cif.'
_cod_database_code               7249372
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.774
_shelx_estimated_absorpt_t_min   0.774
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C22(H22), C6(H6), C2(H2), C3(H3), C17(H17), C18(H18), C9(H9),
 C4(H4), C12(H12), C10(H10), C11(H11)
;
_shelx_res_checksum              48806
_shelx_hkl_checksum              41005
_olex2_submission_special_instructions 'No special instructions were received'