TIPA-ligand-based luminescent Cd(ii) organic frameworks as an outstanding sensor for detecting Fe3+ in an aqueous medium
Ni, Jian-Ling; Liang, Yu; Shao, Juan-Juan; Li, Jun-Feng; Li, Guang-Jun; Chen, Li-Zhuang; Wang, Fang-Ming; CrystEngComm 23 (2021) 5516–5521; doi:10.1039/D1CE00499A

data_7243385
_publ_section_title
;
 TIPA-ligand-based luminescent Cd(ii) organic frameworks as an outstanding
 sensor for detecting Fe3+ in an aqueous medium
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              5516
_journal_page_last               5521
_journal_paper_doi               10.1039/D1CE00499A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C84 H58 Cd2 N14 O10'
_chemical_formula_weight         1648.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-01-22 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.917(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.0232(11)
_cell_length_b                   18.0621(9)
_cell_length_c                   24.6633(16)
_cell_measurement_reflns_used    4487
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.557
_cell_measurement_theta_min      2.523
_cell_volume                     8027.8(8)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1265
_diffrn_reflns_av_unetI/netI     0.1225
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            70476
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.000
_exptl_absorpt_coefficient_mu    0.596
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       block
_exptl_crystal_F_000             3344
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         15562
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1374
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0669P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1701
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7935
_reflns_number_total             15562
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00499a2.cif
_cod_data_source_block           1_sq
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7243385
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              53751
_shelx_fab_checksum              42436