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_7247814
_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         'C31 H24 Cd2 N4 O10, 0.5(H4 O2)'
_chemical_formula_sum            'C31 H26 Cd2 N4 O11'
_chemical_formula_weight         855.395
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_Int_Tables_number      13
_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                90
_cell_angle_beta                 95.428(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3061(1)
_cell_length_b                   8.9312(1)
_cell_length_c                   16.6010(3)
_cell_measurement_reflns_used    7085
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.04
_cell_measurement_theta_min      4.31
_cell_volume                     1521.20(4)
_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 0.9772
_diffrn_measured_fraction_theta_max 0.9745
_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  0.0191
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.9772
_diffrn_reflns_Laue_measured_fraction_max 0.9745
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7085
_diffrn_reflns_point_group_measured_fraction_full 0.9772
_diffrn_reflns_point_group_measured_fraction_max 0.9745
_diffrn_reflns_theta_full        67.6786
_diffrn_reflns_theta_max         68.04
_diffrn_reflns_theta_min         4.31
_exptl_absorpt_coefficient_mu    11.810
_exptl_absorpt_correction_T_max  0.273
_exptl_absorpt_correction_T_min  0.213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             852.162
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.3643
_refine_diff_density_min         -0.8604
_refine_diff_density_rms         0.0868
_refine_ls_d_res_high            0.8312
_refine_ls_d_res_low             10.2599
_refine_ls_goodness_of_fit_ref   1.0483
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    26
_refine_ls_number_parameters     224
_refine_ls_number_reflns         2712
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.0476
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+1.1255P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0613
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                2559
_reflns_number_total             2712
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3ce00899a2.cif
_cod_data_source_block           Cd_CP_1
_cod_database_code               7247814
_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,H) groups
2. Restrained distances
 O1W-H1Wa = O1W-H1Wb
 0.85 with sigma of 0.02
 H1Wa-H1Wb
 1.34 with sigma of 0.04
3. Others
 Fixed Sof: H8a(0.5) H8b(0.5) H1Wb(0.5) H1Wa(0.5) H1Wa(0.5) H1Wb(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C8(H8a,H8b)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), N2(H2a), C3(H3), C5(H5), C11(H11), C13(H13), C14(H14), C15(H15)
;
_olex2_submission_special_instructions 'No special instructions were received'