A multifuctional Cd(II)-based metal−organic framework with amide groups exhibiting luminescent sensing towards multiple substances
Guo, Runzhong; Dong, Hao; Li, Peiyuan; Sun, Yi; Wang, Haiying; Liu, Hui-Yan; CrystEngComm  (2020) –; doi:10.1039/D0CE01061H

data_7241019
_publ_section_title
;
 A multifuctional Cd(II)-based metal&#x2212;organic framework with amide
 groups exhibiting luminescent sensing towards multiple substances
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01061H
_journal_year                    2020
_chemical_formula_sum            'C34 H14 Cd3 N2 O18'
_chemical_formula_weight         1075.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-07-17 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                68.753(4)
_cell_angle_beta                 73.032(5)
_cell_angle_gamma                83.923(5)
_cell_formula_units_Z            1
_cell_length_a                   9.9510(11)
_cell_length_b                   10.3190(12)
_cell_length_c                   12.6140(13)
_cell_measurement_reflns_used    3634
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.39
_cell_volume                     1154.7(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5752
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.017
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_min         2.118
_exptl_absorpt_coefficient_mu    1.435
_exptl_absorpt_correction_T_max  0.5908
_exptl_absorpt_correction_T_min  0.5646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.440
_exptl_crystal_size_min          0.410
_refine_diff_density_max         1.591
_refine_diff_density_min         -2.125
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4004
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.221
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1124P)^2^+2.5900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1811
_refine_ls_wR_factor_ref         0.1888
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3405
_reflns_number_total             4004
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01061h2.cif
_cod_data_source_block           1_sq
_cod_database_code               7241019
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.565
_shelx_estimated_absorpt_t_max   0.591
_shelx_res_checksum              81574
_shelx_fab_checksum              9941