Multifunctional Metal-Organic Frameworks with Fluorescent Sensing and Selective Adsorption Properties.
Li, Yu-Ling; Zhao, Yue; Wang, Peng; Kang, Yan-Shang; Liu, Qing; Zhang, Xiu-Du; Sun, Wei-Yin; Inorganic chemistry 55 (2016) 11821–11830; doi:10.1021/acs.inorgchem.6b01869

data_4349034
_publ_section_title
;
 Multifunctional Metal-Organic Frameworks with Fluorescent Sensing and
 Selective Adsorption Properties.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11821
_journal_page_last               11830
_journal_paper_doi               10.1021/acs.inorgchem.6b01869
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C100 H110 Cd3 N16 O26'
_chemical_formula_sum            'C100 H110 Cd3 N16 O26'
_chemical_formula_weight         2289.23
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                91.644(5)
_cell_angle_beta                 101.974(5)
_cell_angle_gamma                93.755(5)
_cell_formula_units_Z            1
_cell_length_a                   8.945(5)
_cell_length_b                   14.856(5)
_cell_length_c                   19.861(5)
_cell_measurement_reflns_used    6368
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.33
_cell_volume                     2573.9(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0265
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14521
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.049
_exptl_absorpt_coefficient_mu    0.696
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       flaky
_exptl_crystal_F_000             1174
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         9017
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0558P)^2^+0.9779P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.1080
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7511
_reflns_number_total             9017
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01869_si_002.cif
_cod_data_source_block           2
_cod_database_code               4349034
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.829
_shelx_estimated_absorpt_t_max   0.862
_shelx_res_checksum              21078
_shelx_hkl_checksum              22439