4,4′-Bis(imidazolyl)biphenyl-appended Cd(ii) coordination polymer: a dual-functional material for antibiotic sensing and photodegradation
Wu, Yu; Li, Junlan; Xu, Jing; Muddassir, Mohd.; Kushwaha, Aparna; Daniel, Omoding; Kumar, Abhinav; Zou, Like; CrystEngComm 26 (2024) 3113–3122; doi:10.1039/D4CE00294F

data_7248604
_publ_section_title
;
 4,4&#x2032;-Bis(imidazolyl)biphenyl-appended Cd(ii) coordination polymer:
 a dual-functional material for antibiotic sensing and photodegradation
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              3113
_journal_page_last               3122
_journal_paper_doi               10.1039/D4CE00294F
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C40 H34 Cd1.5 N8 O4, Cl O4'
_chemical_formula_sum            'C40 H34 Cd1.5 Cl N8 O8'
_chemical_formula_weight         958.80
_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             2023-06-03
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_audit_update_record
;
2024-02-05 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.2020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.707(2)
_cell_length_b                   11.0408(7)
_cell_length_c                   21.7951(16)
_cell_measurement_reflns_used    3745
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.68
_cell_measurement_theta_min      2.46
_cell_volume                     8163.1(9)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_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  0.0526
_diffrn_reflns_av_unetI/netI     0.0733
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24279
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.581
_diffrn_reflns_theta_min         1.201
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6211
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0690 before and 0.0452 after correction.
The Ratio of minimum to maximum transmission is 0.8330.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_description       block
_exptl_crystal_F_000             3864
_refine_diff_density_max         0.928
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         9329
_refine_ls_number_restraints     608
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1230P)^2^+5.2768P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.2210
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5395
_reflns_number_total             9329
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00294f2.cif
_cod_data_source_block           2
_cod_depositor_comments          'Adding full bibliography for 7248604.cif.'
_cod_original_cell_volume        8163.0(10)
_cod_original_formula_sum        'C40 H34 Cd1.50 Cl N8 O8'
_cod_database_code               7248604
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C39, C40
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C40 \\sim C39: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
Uanis(O12) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(O9)
\\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O6) \\sim Ueq,
Uanis(O7) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Cl2(0.5) O9(0.5) O10(0.5) O11(0.5) O12(0.5) Cl1(0.5) O5(0.5)
 O6(0.5) O7(0.5) O8(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
  C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C30(H30), C29(H29),
 C32(H32), C33(H33), C35(H35), C36(H36)
5.b Fitted pentagon refined as free rotating group:
 C28(N8,C30,C29,N7)
5.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C40(H40A,H40B,H40C)
;
_shelx_res_checksum              95078
_olex2_submission_special_instructions 'No special instructions were received'