Metal‒Organic Frameworks with Tb4 Clusters as Nodes: Luminescent Detection of Chromium(VI) and Chemical Fixation of CO2
Dong, Jie; Xu, Hang; Hou, Sheng-Li; Wu, Zhi-Lei; Zhao, Bin; Inorganic Chemistry  (2017) –; doi:10.1021/acs.inorgchem.7b00323

data_4345863
_publ_section_title
;
 Metal--Organic Frameworks with Tb4 Clusters as Nodes: Luminescent
 Detection of Chromium(VI) and Chemical Fixation of CO2
;
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.7b00323
_journal_year                    2017
_chemical_formula_moiety         '0.25(C300 Mn8 N48 O180 Tb32)'
_chemical_formula_sum            'C75 Mn2 N12 O45 Tb8'
_chemical_formula_weight         3170.11
_space_group_crystal_system      cubic
_space_group_IT_number           199
_space_group_name_Hall           'I 2b 2c 3'
_space_group_name_H-M_alt        'I 21 3'
_symmetry_space_group_name_Hall  'I 2b 2c 3'
_symmetry_space_group_name_H-M   'I 21 3'
_audit_creation_date             2016-12-27
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.964(3)
_cell_length_b                   23.964(3)
_cell_length_c                   23.964(3)
_cell_measurement_reflns_used    17704
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0507
_cell_measurement_theta_min      1.2015
_cell_volume                     13762(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23428
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.202
_exptl_absorpt_coefficient_mu    4.296
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       block
_exptl_crystal_F_000             5856
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   0.655
_exptl_transmission_factor_min   0.373
_refine_diff_density_max         2.921
_refine_diff_density_min         -1.763
_refine_diff_density_rms         0.287
_refine_ls_abs_structure_details
;
 Flack x determined using 1527 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         4039
_refine_ls_number_restraints     128
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.1002
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2682
_refine_ls_wR_factor_ref         0.2720
_reflns_Friedel_coverage         0.858
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3833
_reflns_number_total             4039
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic7b00323_si_002.cif
_cod_data_source_block           2
_cod_original_cell_volume        13763(5)
_cod_database_code               4345863
_shelx_estimated_absorpt_t_max   0.673
_shelx_estimated_absorpt_t_min   0.359
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9846(11) 0.0154(11)
2. Restrained distances
 O7A-C1AA \\sim C1AA-O7B
 with sigma of 0.02
3. Rigid bond restraints
 C18, O1
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0001
4. Uiso/Uaniso restraints and constraints
N10 \\sim C13 \\sim C17 \\sim C21 \\sim C23 \\sim C12: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C4 \\sim C3 \\sim C41 \\sim C1 \\sim C5 \\sim N9: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C13 \\sim C17 \\sim C21 \\sim C23 \\sim C12 \\sim N10: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
Uanis(O3A) \\sim Ueq, Uanis(O3B) \\sim Ueq, Uanis(O1A) \\sim Ueq, Uanis(O1B)
\\sim Ueq: with sigma of 0.0005 and sigma for terminal atoms of 0.0005
Uanis(C0AA) \\sim Ueq, Uanis(O1B) \\sim Ueq: with sigma of 0.0005 and sigma for
terminal atoms of 0.0005
Uanis(O7B) \\sim Ueq, Uanis(O7A) \\sim Ueq, Uanis(C1AA) \\sim Ueq: with sigma
of 0.0005 and sigma for terminal atoms of 0.0005
Uanis(O1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(O3A) = Uanis(O3B)
Uanis(O1B) = Uanis(O1A)
Uanis(O7A) = Uanis(O7B)
5. Others
 Sof(O1B)=Sof(O3B)=1-FVAR(1)
 Sof(O3A)=Sof(O1A)=FVAR(1)
 Sof(O7B)=1-FVAR(2)
 Sof(O7A)=FVAR(2)
 Fixed Sof: O14(0.16667)
6.a Fitted hexagon refined as free rotating group:
 C4(C3,C41,C1,C5,N9)
;
_shelx_fab_checksum              93723
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'