A ketone functionalized luminescent terbium metal-organic framework for sensing of small molecules
Zhiyong Guo; Xuezhi Song; Huaping Lei; Hailong Wang; Shengqun Su; Hui Xu; Guodong Qian; Hongjie Zhang; Banglin Chen; Chem.Commun. 51 (2015) 376–; doi:10.1039/C4CC06729K

data_7116353
_publ_section_title
;
 A ketone functionalized luminescent terbium metal-organic framework for
 sensing of small molecules
;
_journal_name_full               Chem.Commun.
_journal_page_first              376
_journal_paper_doi               10.1039/C4CC06729K
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C33 H23.50 N O10.75 Tb'
_chemical_formula_sum            'C33 H23.5 N O10.75 Tb'
_chemical_formula_weight         764.95
_chemical_melting_point          ?
_chemical_name_systematic        Tb-BCB
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            16
_cell_length_a                   8.487(5)
_cell_length_b                   34.829(5)
_cell_length_c                   52.441(5)
_cell_measurement_reflns_used    7310
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1.40
_cell_volume                     15501(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9.00cm
_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_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_av_sigmaI/netI    0.1137
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            20751
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.40
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.875
_exptl_absorpt_correction_T_max  0.8413
_exptl_absorpt_correction_T_min  0.7821
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pillar
_exptl_crystal_F_000             6072
_exptl_crystal_preparation       'Luminescent, Sorption'
_exptl_crystal_recrystallization_method Solvotherm
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.280
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_coef       0.00023(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         7310
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0848P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1688
_reflns_number_gt                4782
_reflns_number_total             7310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc06729k2.cif
_cod_data_source_block           f
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_sg_symbol_H-M      Fdd2
_cod_original_formula_sum        'C33 H23.50 N O10.75 Tb'
_cod_database_code               7116353