1,3-Bis(4′-carboxylatophenoxy)benzene and 3,5-bis(1-imidazoly)pyridine derived Zn(ii)/Cd(ii) coordination polymers: synthesis, structure and photocatalytic properties
Gong, Qin; Wang, Jun; Shi, Chuncheng; Liu, Qiang-Qiang; Lu, Lu; Singh, Amita; Kumar, Abhinav; CrystEngComm 23 (2021) 3981–3988; doi:10.1039/D1CE00498K

data_7242732
_publ_section_title
;
 1,3-Bis(4&#x2032;-carboxylatophenoxy)benzene and
 3,5-bis(1-imidazoly)pyridine derived Zn(ii)/Cd(ii) coordination polymers:
 synthesis, structure and photocatalytic properties
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              3981
_journal_page_last               3988
_journal_paper_doi               10.1039/D1CE00498K
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C51 H35 Cd2 N5 O13'
_chemical_formula_sum            'C51 H35 Cd2 N5 O13'
_chemical_formula_weight         1150.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-11-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-01-25 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                96.4670(10)
_cell_angle_beta                 94.2360(10)
_cell_angle_gamma                96.3730(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5809(4)
_cell_length_b                   14.2423(5)
_cell_length_c                   15.2337(5)
_cell_measurement_reflns_used    9103
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.05
_cell_volume                     2258.27(14)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47853
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.561
_diffrn_reflns_theta_min         2.906
_exptl_absorpt_coefficient_mu    1.017
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0713 before and 0.0456 after correction.
The Ratio of minimum to maximum transmission is 0.8492.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.381
_exptl_crystal_size_mid          0.292
_exptl_crystal_size_min          0.111
_refine_diff_density_max         0.447
_refine_diff_density_min         -1.396
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         10394
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0292
_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^)+(0.0341P)^2^+2.2364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0757
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8857
_reflns_number_total             10394
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00498k2.cif
_cod_data_source_block           ww
_cod_depositor_comments
'Adding full bibliography for 7242731--7242732.cif.'
_cod_database_code               7242732
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O1W-H1WB
 0.86 with sigma of 0.02
 O1W-H1WA
 0.86 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C18(H18), C19(H19), C23(H23), C24(H24), C26(H26), C27(H27),
  C29(H29), C30(H30), C31(H31), C33(H33), C35(H35), C36(H36), C38(H38),
 C39(H39), C41(H41), C42(H42), C43(H43), C45(H45), C47(H47), C49(H49), C50(H50),
  C51(H51), C48(H48)
;
_shelx_res_checksum              67824
_shelx_hkl_checksum              7196
_olex2_submission_special_instructions 'No special instructions were received'