A simple topological identification method for highly (3,12)-connected 3D MOFs showing anion exchange and luminescent propertie
Qing-Yuan Yang; Kang Li; Jian Luo; Mei Pan; Cheng-Yong Su; Chem.Commun. 47 (2011) 4234–; doi:10.1039/c0cc05464j

data_7106187
_publ_section_title
;
 A simple topological identification method for highly (3,12)-connected 3D
 MOFs showing anion exchange and luminescent propertie
;
_journal_name_full               Chem.Commun.
_journal_page_first              4234
_journal_paper_doi               10.1039/c0cc05464j
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C63 H76 F9 Gd N6 O22 S3'
_chemical_formula_weight         1693.73
_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                118.509(5)
_cell_angle_beta                 103.354(4)
_cell_angle_gamma                96.640(5)
_cell_formula_units_Z            2
_cell_length_a                   14.9365(8)
_cell_length_b                   17.1361(10)
_cell_length_c                   17.3016(8)
_cell_measurement_reflns_used    14277
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2.94
_cell_volume                     3651.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  Germini
_diffrn_measurement_method       '\w scan'
_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.1100
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22845
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_T_max  0.8985
_exptl_absorpt_correction_T_min  0.7350
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1730
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.471
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         14269
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.068
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0705P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1460
_reflns_number_gt                10447
_reflns_number_total             14269
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc05464j.txt
_cod_data_source_block           2
_cod_original_cell_volume        3651.7(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7106187