A multifunctional lanthanide metal-organic framework supported by Keggin type polyoxometalates.
Zhu, Wen-Hua; Zeng, Min; Wang, Juan; Li, Chen-Yang; Tian, Li-Hong; Yin, Jia-Cheng; Liu, Yu-Kun; Dalton transactions (Cambridge, England : 2003) 45 (2016) 10141–10145; doi:10.1039/c6dt00428h

data_7039321
_publ_section_title
;
 A multifunctional lanthanide metal-organic framework supported by Keggin
 type polyoxometalates.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10141
_journal_page_last               10145
_journal_paper_doi               10.1039/c6dt00428h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
;
2(C42 H26 N6 Nd4 O28), O38 Si W12, 0.8(H4 O2), 4(H0.80 O0.40), 2(H O0.50), 5.8(H2 O)
;
_chemical_formula_sum            'C84 H72 N12 Nd8 O104 Si W12'
_chemical_formula_weight         6301.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-12 deposited with the CCDC.
2016-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.547(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.353(2)
_cell_length_b                   30.453(3)
_cell_length_c                   17.511(2)
_cell_measurement_reflns_used    4791
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.47
_cell_measurement_theta_min      2.13
_cell_volume                     8050.3(15)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'f/ and w/ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0061
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41641
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.449
_diffrn_reflns_theta_min         1.337
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    11.173
_exptl_absorpt_correction_T_max  0.55
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5748
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.817
_refine_diff_density_min         -2.358
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         18633
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.08P)^2^+1.88P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1269
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13873
_reflns_number_total             18633
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt00428h2.cif
_cod_data_source_block           2
_cod_depositor_comments          'Adding full bibliography for 7039321.cif.'
_cod_database_code               7039321
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              42338