Two 3D metal−organic frameworks as multi-functional materials to detect Fe3+ ions and nitroaromatic explosives and to encapsulate Ln3+ ions for white-light emission
Ma, Bing; Xu, Jianing; Qi, Hui; Sun, Jing; Chai, Juan; Jia, Jia; Jing, Shubo; Fan, Yong; Wang, Li; Journal of Solid State Chemistry 258 (2018) 42–48; doi:10.1016/j.jssc.2017.09.020

data_1561215
_publ_section_title
;
 Two 3D metal&#x2212;organic frameworks as multi-functional materials to
 detect Fe3+ ions and nitroaromatic explosives and to encapsulate Ln3+
 ions for white-light emission
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              42
_journal_page_last               48
_journal_paper_doi               10.1016/j.jssc.2017.09.020
_journal_volume                  258
_journal_year                    2018
_chemical_formula_sum            'C44 H24 Cd3 N8 O14'
_chemical_formula_weight         1225.91
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 112.169(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.671(3)
_cell_length_b                   13.7799(16)
_cell_length_c                   15.689(2)
_cell_measurement_reflns_used    41967
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.36
_cell_volume                     5740.2(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41967
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    1.174
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.755
_refine_diff_density_min         -1.310
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5115
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0759P)^2^+20.2014P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1308
_reflns_number_gt                4347
_reflns_number_total             5115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2018-258-42.cif
_cod_data_source_block           m
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1561215