The Highly Connected MOFs Constructed from Nonanuclear and Trinuclear Lanthanide-Carboxylate Clusters: Selective Gas Adsorption and Luminescent pH Sensing.
Li, Yun-Jian; Wang, Yu-Ling; Liu, Qing-Yan; Inorganic chemistry 56 (2017) 2159–2164; doi:10.1021/acs.inorgchem.6b02811

data_4345351
_publ_section_title
;
 The Highly Connected MOFs Constructed from Nonanuclear and Trinuclear
 Lanthanide-Carboxylate Clusters: Selective Gas Adsorption and Luminescent
 pH Sensing.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2159
_journal_page_last               2164
_journal_paper_doi               10.1021/acs.inorgchem.6b02811
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C171 H147 N3 O66 Tb12'
_chemical_formula_weight         5206.95
_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_Hall           'P -6c -2c'
_space_group_name_H-M_alt        'P -6 2 c'
_symmetry_space_group_name_Hall  'P -6c -2c'
_symmetry_space_group_name_H-M   'P -6 2 c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   22.5682(6)
_cell_length_b                   22.5682(6)
_cell_length_c                   28.9654(8)
_cell_measurement_reflns_used    20863
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8810
_cell_measurement_theta_min      3.6780
_cell_volume                     12776.3(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            91172
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.331
_diffrn_reflns_theta_min         3.343
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.335
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             5004
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.139
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details
;
 Flack x determined using 3588 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.018(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         11050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0699P)^2^+1.9948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1137
_reflns_Friedel_coverage         0.800
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.887
_reflns_number_gt                9339
_reflns_number_total             11050
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02811_si_003.cif
_cod_data_source_block           Tb
_cod_original_cell_volume        12776.3(8)
_cod_database_code               4345351
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.710
_shelx_estimated_absorpt_t_max   0.776
_shelx_res_checksum              20367
_shelx_hkl_checksum              43723