R-Substituent induced structural diversity, synergistic effect and highly selective luminescence sensing for Fe3+ detection by post-synthetically modified Cd-MOFs
Liu, Qing; Tan, Jing-Yi; Zhang, Jian-Yong; Zhang, Na; Deng, Wei; CrystEngComm  (2020) –; doi:10.1039/D0CE00476F

data_7240573
_publ_section_title
;
 R-Substituent induced structural diversity, synergistic effect and highly
 selective luminescence sensing for Fe3+ detection by post-synthetically
 modified Cd-MOFs
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00476F
_journal_year                    2020
_chemical_formula_sum            'C26 H19 Cd N7 O8'
_chemical_formula_weight         669.88
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-12-19 deposited with the CCDC.	2020-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.622(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.1586(6)
_cell_length_b                   13.6399(6)
_cell_length_c                   24.0329(8)
_cell_measurement_reflns_used    3730
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      70.301
_cell_measurement_theta_min      4.256
_cell_volume                     5271.4(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10079
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.609
_diffrn_reflns_theta_min         3.696
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    7.208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_description       rod
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   1.000
_exptl_transmission_factor_min   0.0767
_platon_squeeze_details
;
;
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.00008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4956
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0427
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1447
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4310
_reflns_number_total             4956
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00476f2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7240573
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.266
_shelx_estimated_absorpt_t_max   0.596
_shelx_res_checksum              5683