A microporous metal-organic open framework containing uncoordinated carbonyl groups as postsynthetic modification sites for cation exchange and Tb3+ sensing
Jianwei Cao; Yanfei Gao; Yanqin Wang; Chunfang Du; Zhiliang Liu; Chem.Commun. 49 (2013) 6897–; doi:10.1039/c3cc43168a

data_7109550
_publ_section_title
;
 A microporous metal-organic open framework containing uncoordinated
 carbonyl groups as postsynthetic modification sites for cation exchange
 and Tb3+ sensing
;
_journal_name_full               Chem.Commun.
_journal_page_first              6897
_journal_paper_doi               10.1039/c3cc43168a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C54 H34 N2 O18 Zn3'
_chemical_formula_weight         1194.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.836(10)
_cell_angle_beta                 90.736(9)
_cell_angle_gamma                113.420(12)
_cell_formula_units_Z            1
_cell_length_a                   10.2304(13)
_cell_length_b                   10.5293(13)
_cell_length_c                   13.0853(14)
_cell_measurement_reflns_used    1170
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.3817
_cell_measurement_theta_min      2.5664
_cell_volume                     1264.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1044
_diffrn_reflns_av_sigmaI/netI    0.2099
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7884
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.490
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         1.346
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         4462
_refine_ls_number_restraints     371
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.1550
_refine_ls_R_factor_gt           0.0847
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0513P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.2144
_reflns_number_gt                2243
_reflns_number_total             4462
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc43168a.txt
_cod_data_source_block           liu20120101c
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7109550