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_7247817
_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         'C33 H34 Cd2 N4 O13, 2(H2 O)'
_chemical_formula_sum            'C33 H38 Cd2 N4 O15'
_chemical_formula_weight         955.511
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2023-09-29
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2023.09.29 svn.re1ec1418 for OlexSys, GUI svn.r6697)
;
_audit_update_record
;
2023-09-30 deposited with the CCDC.	2023-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                97.263(2)
_cell_angle_beta                 94.133(1)
_cell_angle_gamma                119.439(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0583(2)
_cell_length_b                   10.1823(2)
_cell_length_c                   20.6673(3)
_cell_measurement_reflns_used    16944
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.24
_cell_measurement_theta_min      2.18
_cell_volume                     1806.38(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 0.9685
_diffrn_measured_fraction_theta_max 0.9616
_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  0.0379
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.9685
_diffrn_reflns_Laue_measured_fraction_max 0.9616
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16944
_diffrn_reflns_point_group_measured_fraction_full 0.9685
_diffrn_reflns_point_group_measured_fraction_max 0.9616
_diffrn_reflns_theta_full        67.6786
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    10.101
_exptl_absorpt_correction_T_max  0.220
_exptl_absorpt_correction_T_min  0.203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             964.658
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.8308
_refine_diff_density_min         -0.8557
_refine_diff_density_rms         0.0989
_refine_ls_d_res_high            0.8300
_refine_ls_d_res_low             20.2526
_refine_ls_extinction_coef       0.00061(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0450
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    64
_refine_ls_number_parameters     491
_refine_ls_number_reflns         6366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0450
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          -0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0572P)^2^+0.8757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0924
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                5909
_reflns_number_total             6366
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3ce00899a2.cif
_cod_data_source_block           Cd_CP_3
_cod_database_code               7247817
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H1Wa,H1Wb} of O1W, {H2Wa,H2Wb} of O2W, {H3Wa,H3Wb} of O3W,
   {H5Wa,H5Wb} of O5W, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H4Wa,H4Wb} of O4W
2.a Riding coordinates:
 O1W(H1Wa,H1Wb), O2W(H2Wa,H2Wb), O3W(H3Wa,H3Wb), O5W(H5Wa,H5Wb)
2.b Free rotating group:
 O4W(H4Wa,H4Wb)
2.c Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C8(H8a,H8b), C9(H9a,H9b)
2.d Me refined with riding coordinates:
 C24(H24a,H24b,H24c), C33(H33a,H33b,H33c)
2.e Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), C1(H1), C2(H2), C3(H3a), C5(H5), C11(H11), C12(H12), C13(H13),
  C14(H14), C18(H18), C20(H20), C22(H22), C26(H26), C28(H28), C31(H31)
3. First, the hydrogen atoms on a water molecule do not all have to have acceptor atoms. Second, it is normal for checkcif to differ from the actual analytical results. We do our best to find the receptors for H3WA, O3W_H3WA_O5, D_A = 3.870, D_H_A = 98.52.
4. Likely Affected by the Beamstop is due to the fact that there is disorder in the lattice water molecules, which causes the hydrogen of the water to be unable to determine the direction.
;
_olex2_submission_special_instructions 'No special instructions were received'