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_7240570
_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 H21 Cd N6 O7.5'
_chemical_formula_weight         649.89
_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                 141.282(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.2258(13)
_cell_length_b                   13.1165(6)
_cell_length_c                   27.3081(15)
_cell_measurement_reflns_used    4484
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.042
_cell_measurement_theta_min      3.193
_cell_volume                     5203.5(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0406
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            10727
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.001
_diffrn_reflns_theta_max         25.001
_diffrn_reflns_theta_min         2.900
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.95439
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_description       rod
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         4584
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0292P)^2^+7.5206P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0829
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3655
_reflns_number_total             4584
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00476f2.cif
_cod_data_source_block           3
_cod_original_cell_volume        5203.5(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C26 H21 Cd N6 O7.50'
_cod_database_code               7240570
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.841
_shelx_estimated_absorpt_t_max   0.931
_shelx_res_checksum              71856