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_7240575
_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 H18 Cd N6 O5.5'
_chemical_formula_weight         614.86
_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   mixed
_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                 95.290(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.6834(5)
_cell_length_b                   13.4629(4)
_cell_length_c                   23.9857(9)
_cell_measurement_reflns_used    4539
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      70.4710
_cell_measurement_theta_min      4.3370
_cell_volume                     5042.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            9893
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.978
_diffrn_reflns_theta_min         3.701
_exptl_absorpt_coefficient_mu    7.386
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.54373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_description       block
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.809
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         4788
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.809
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0718P)^2^+22.9587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0997
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4063
_reflns_number_total             4788
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00476f2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C26 H18 Cd N6 O5.50'
_cod_database_code               7240575
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.334
_shelx_estimated_absorpt_t_max   0.497
_shelx_res_checksum              32141