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_7247815
_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         'C15.5 H16 Cd N2 O7, H2 O'
_chemical_formula_sum            'C15.5 H18 Cd N2 O8'
_chemical_formula_weight         472.736
_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                 93.281(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.0328(1)
_cell_length_b                   17.1307(2)
_cell_length_c                   19.2872(2)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      4.59
_cell_volume                     3639.30(7)
_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 0.9970
_diffrn_measured_fraction_theta_max 0.9901
_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  0.0232
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.9970
_diffrn_reflns_Laue_measured_fraction_max 0.9901
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9890
_diffrn_reflns_point_group_measured_fraction_full 0.9970
_diffrn_reflns_point_group_measured_fraction_max 0.9901
_diffrn_reflns_theta_full        67.6786
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_min         4.59
_exptl_absorpt_coefficient_mu    10.041
_exptl_absorpt_correction_T_max  0.448
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1905.373
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.5969
_refine_diff_density_min         -0.7295
_refine_diff_density_rms         0.0674
_refine_ls_d_res_high            0.8300
_refine_ls_d_res_low             9.6278
_refine_ls_extinction_coef       0.000145(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0708
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    40
_refine_ls_number_parameters     346
_refine_ls_number_reflns         3310
_refine_ls_number_restraints     231
_refine_ls_restrained_S_all      1.0314
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+1.9761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0637
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                3151
_reflns_number_total             3310
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3ce00899a2.cif
_cod_data_source_block           Cd_CP_2
_cod_database_code               7247815
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H3Wa,H3Wb} of O3W, {H1Wa,H1Wb} of O1W, All C(H,H) groups,
  All N(H) groups
 At 1.5 times of:
  {H2Wa,H2Wb} of O2W
2. Restrained distances
 O2W-H2Wa = O2W-H2Wb
 0.85 with sigma of 0.02
 H2Wa-H2Wb
 1.34 with sigma of 0.04
 N1-C1 \\sim N1A-C1A
 with sigma of 0.02
 C1-H1 \\sim C1A-H1A
 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
 C2-H2a \\sim C2A-H2Ab
 with sigma of 0.02
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 N2-H2 \\sim N2A-H2Aa
 with sigma of 0.02
 C3-H3 \\sim C3A-H3A
 with sigma of 0.02
 N2-C6 \\sim N2A-C6A
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 N1-H1 \\sim N1A-H1A
 with sigma of 0.04
 N1-C2 \\sim N1A-C2A
 with sigma of 0.04
 C1-H2a \\sim C1A-H2Ab
 with sigma of 0.04
 C1-C3 \\sim C1A-C3A
 with sigma of 0.04
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C1-C5 \\sim C1A-C5A
 with sigma of 0.04
 H1-C2 \\sim H1A-C2A
 with sigma of 0.04
 C4-C6 \\sim C4A-C6A
 with sigma of 0.02
 O5-C6 \\sim O5A-C6A
 with sigma of 0.02
 C2-H3 \\sim C2A-H3A
 with sigma of 0.04
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C5-H5 \\sim C5A-H5A
 with sigma of 0.02
 H2a-C3 \\sim H2Ab-C3A
 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
 N1-C4 \\sim N1A-C4A
 with sigma of 0.04
 N1-H5 \\sim N1A-H5A
 with sigma of 0.04
 H3-C4 \\sim H3A-C4A
 with sigma of 0.04
 N2-C4 \\sim N2A-C4A
 with sigma of 0.04
 N2-O5 \\sim N2A-O5A
 with sigma of 0.04
 H2-C6 \\sim H2Aa-C6A
 with sigma of 0.04
 C4-O5 \\sim C4A-O5A
 with sigma of 0.04
 C4-H5 \\sim C4A-H5A
 with sigma of 0.04
 C5-C6 \\sim C5A-C6A
 with sigma of 0.04
 Cd1-H2Wa \\sim Cd1-H2Wb
 with sigma of 0.02
 Cd1-N1A \\sim Cd1-N1
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C3A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C1A) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C7, N1, C1, C5, C2, C4, C3, C6, N2, O5, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7A, N2A, C6A, C4A, O5A, 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) N2(0.5) H2(0.5) C2(0.5) H2a(0.5) C3(0.5)
 H3(0.5) C4(0.5) O5(0.5) C5(0.5) H5(0.5) C6(0.5) C7(0.5) H7a(0.5) H7b(0.5)
 C8(0.5) H8a(0.5) H8b(0.5) N2A(0.5) H2Aa(0.5) N1A(0.5) C1A(0.5) H1A(0.5)
 C5A(0.5) H5A(0.5) C2A(0.5) H2Ab(0.5) C4A(0.5) C3A(0.5) H3A(0.5) C6A(0.5)
 O5A(0.5) C7A(0.5) H7Aa(0.5) H7Ab(0.5)
6.a Riding coordinates:
 O1W(H1Wa,H1Wb), O3W(H3Wa,H3Wb), C7(H7a,H7b), C8(H8a,H8b), C7A(H7Aa,H7Ab)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), N2(H2), C2(H2a), C3(H3), C5(H5), C11(H11), C14(H14), C15(H15),
 C16(H16), N2A(H2Aa), C1A(H1A), C5A(H5A), C2A(H2Ab), C3A(H3A)
;
_olex2_submission_special_instructions 'No special instructions were received'