Fabrication of 5-R-isophthalic acid-modulated cadmium–organic coordination polymers and selectivity for the efficient detection of multiple analytes
Li, Wen-Ze; Sheng, Yu-Shu; Zhang, Xiao-Sa; Liu, Yu; Li, Jing; Luan, Jian; CrystEngComm 25 (2023) 6067–6079; doi:10.1039/D3CE00899A

data_7247816
_publ_section_title
;
 Fabrication of 5-R-isophthalic acid-modulated cadmium--organic
 coordination polymers and selectivity for the efficient detection of
 multiple analytes
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              6067
_journal_page_last               6079
_journal_paper_doi               10.1039/D3CE00899A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C23 H20 Cd N4 O7, 1.5(H2 O)'
_chemical_formula_sum            'C23 H23 Cd N4 O8.5'
_chemical_formula_weight         603.872
_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'
_symmetry_Int_Tables_number      15
_audit_creation_date             2023-10-02
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2023.09.29 svn.re1ec1418 for OlexSys, GUI svn.r6697)
;
_audit_update_record
;
2023-10-02 deposited with the CCDC.	2023-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.530(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.3243(2)
_cell_length_b                   10.2895(1)
_cell_length_c                   17.8117(2)
_cell_measurement_reflns_used    13484
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.15
_cell_measurement_theta_min      3.36
_cell_volume                     4824.99(8)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.9828
_diffrn_measured_fraction_theta_max 0.9785
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 0.9828
_diffrn_reflns_Laue_measured_fraction_max 0.9785
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13484
_diffrn_reflns_point_group_measured_fraction_full 0.9828
_diffrn_reflns_point_group_measured_fraction_max 0.9785
_diffrn_reflns_theta_full        67.6786
_diffrn_reflns_theta_max         68.15
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    7.768
_exptl_absorpt_correction_T_max  0.459
_exptl_absorpt_correction_T_min  0.417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2451.256
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.0890
_refine_diff_density_min         -1.3558
_refine_diff_density_rms         0.1743
_refine_ls_d_res_high            0.8305
_refine_ls_d_res_low             13.1634
_refine_ls_extinction_coef       0.000083(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   0.9176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    72
_refine_ls_number_parameters     531
_refine_ls_number_reflns         4324
_refine_ls_number_restraints     428
_refine_ls_restrained_S_all      0.8698
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+235.3824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1449
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              31
_reflns_limit_h_min              -32
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                4274
_reflns_number_total             4324
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3ce00899a2.cif
_cod_data_source_block           Cd_CP_4
_cod_database_code               7247816
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 N1-C1 \\sim N1A-C1A
 with sigma of 0.02
 N2-C11 \\sim N2A-C11A
 with sigma of 0.02
 N2-C15 \\sim N2A-C15A
 with sigma of 0.02
 N1-C5 \\sim N1A-C5A
 with sigma of 0.02
 C1-C2 \\sim C1A-C2A
 with sigma of 0.02
 N2-C12 \\sim N2A-C12A
 with sigma of 0.04
 N2-C14 \\sim N2A-C14A
 with sigma of 0.04
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 N3-C6 \\sim N3A-C6A
 with sigma of 0.02
 N3-C7 \\sim N3A-C7A
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 N4-C9 \\sim N4A-C9A
 with sigma of 0.02
 N4-C10 \\sim N4A-C10A
 with sigma of 0.02
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C4-C6 \\sim C4A-C6A
 with sigma of 0.02
 O6-C6 \\sim O6A-C6A
 with sigma of 0.02
 C7-C8 \\sim C7A-C8A
 with sigma of 0.02
 O7-C10 \\sim O7A-C10A
 with sigma of 0.02
 C8-C9 \\sim C8A-C9A
 with sigma of 0.02
 C10-C14 \\sim C10A-C14A
 with sigma of 0.02
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 C12-C13 \\sim C12A-C13A
 with sigma of 0.02
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C14-C15 \\sim C14A-C15A
 with sigma of 0.02
 N1-C2 \\sim N1A-C2A
 with sigma of 0.04
 N1-C4 \\sim N1A-C4A
 with sigma of 0.04
 C1-C3 \\sim C1A-C3A
 with sigma of 0.04
 C1-C5 \\sim C1A-C5A
 with sigma of 0.04
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 N3-C4 \\sim N3A-C4A
 with sigma of 0.04
 N3-O6 \\sim N3A-O6A
 with sigma of 0.04
 N3-C8 \\sim N3A-C8A
 with sigma of 0.04
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 C3-C6 \\sim C3A-C6A
 with sigma of 0.04
 N4-O7 \\sim N4A-O7A
 with sigma of 0.04
 N4-C8 \\sim N4A-C8A
 with sigma of 0.04
 N4-C14 \\sim N4A-C14A
 with sigma of 0.04
 C4-O6 \\sim C4A-O6A
 with sigma of 0.04
 C5-C6 \\sim C5A-C6A
 with sigma of 0.04
 C6-C7 \\sim C6A-C7A
 with sigma of 0.04
 C7-C9 \\sim C7A-C9A
 with sigma of 0.04
 O7-C14 \\sim O7A-C14A
 with sigma of 0.04
 C9-C10 \\sim C9A-C10A
 with sigma of 0.04
 C10-C13 \\sim C10A-C13A
 with sigma of 0.04
 C10-C15 \\sim C10A-C15A
 with sigma of 0.04
 C11-C13 \\sim C11A-C13A
 with sigma of 0.04
 C11-C15 \\sim C11A-C15A
 with sigma of 0.04
 C12-C14 \\sim C12A-C14A
 with sigma of 0.04
 C13-C15 \\sim C13A-C15A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq, Uanis(N1A) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N2A)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N1) \\sim Ueq, Uanis(N1A) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 C5, N1, C1, C2, C4, C3, C6, N3, O6, C7, C8, C9, N4, C10, O7, C14, C13, C15,
 C12, N2, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C4A, C10A, N4A, O7A, C14A, C9A, C13A, C15A, C8A, C12A, N2A, C7A, C11A, N3A,
 C6A, O6A, C5A, C3A, N1A, C2A, C1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: N1(0.5) C1(0.5) H1(0.5) O1W(0.6) H1Wa(0.6) H1Wb(0.6) N2(0.5)
 C2(0.5) H2(0.5) O2W(0.9) H2Wa(0.9) H2Wb(0.9) N3(0.5) H3(0.5) C3(0.5) H3a(0.5)
 N4(0.5) H4(0.5) C4(0.5) C5(0.5) H5a(0.5) O6(0.5) C6(0.5) C7(0.5) H7a(0.5)
 H7b(0.5) O7(0.5) C8(0.5) H8a(0.5) H8b(0.5) C9(0.5) H9a(0.5) H9b(0.5) C10(0.5)
 C11(0.5) H11(0.5) C12(0.5) H12(0.5) C13(0.5) H13(0.5) C14(0.5) C15(0.5)
 H15(0.5) C10A(0.5) N1A(0.5) C1A(0.5) H1A(0.5) C5A(0.5) H5Aa(0.5) C2A(0.5)
 H2A(0.5) C4A(0.5) C3A(0.5) H3Aa(0.5) C6A(0.5) N3A(0.5) H3Ab(0.5) O6A(0.5)
 C7A(0.5) H7Aa(0.5) H7Ab(0.5) C8A(0.5) H8Aa(0.5) H8Ab(0.5) C9A(0.5) H9Aa(0.5)
 H9Ab(0.5) N4A(0.5) H4A(0.5) O7A(0.5) C14A(0.5) C13A(0.5) H13A(0.5) C15A(0.5)
 H15A(0.5) C12A(0.5) H12A(0.5) N2A(0.5) C11A(0.5) H11A(0.5)
6.a Free rotating group:
 O1W(H1Wa,H1Wb), O2W(H2Wa,H2Wb)
6.b Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C8(H8a,H8b), C9(H9a,H9b), C7A(H7Aa,H7Ab), C8A(H8Aa,H8Ab),
 C9A(H9Aa,H9Ab)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), N3(H3), C3(H3a), N4(H4), C5(H5a), C11(H11), C12(H12),
 C13(H13), C15(H15), C18(H18), C19(H19), C23(H23), C1A(H1A), C5A(H5Aa),
 C2A(H2A), C3A(H3Aa), N3A(H3Ab), N4A(H4A), C13A(H13A), C15A(H15A), C12A(H12A),
 C11A(H11A)
6.d Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'