Construction of (3,6)-connected Polyoxometalate-Based Metal-Organic Frameworks (POMOFs) from Triangular Carboxylate and Dimerized Zn4-ε-Keggin
Dong, Bao-Xia; Hua-Bo, Chen; Wu, Yi-Chen; Zhao, Juan; Teng, Yun-Lei; Liu, Wen-long; Li, Zong-Wei; Dalton Trans.  (2017) –; doi:10.1039/C7DT03452K

data_7044311
_publ_section_title
;
 Construction of (3,6)-connected Polyoxometalate-Based Metal-Organic
 Frameworks (POMOFs) from Triangular Carboxylate and Dimerized
 Zn4-\e-Keggin
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03452K
_journal_year                    2017
_chemical_formula_sum            'C69 H125 Mo12 N3 O46 P Zn4'
_chemical_formula_weight         3176.45
_chemical_name_common            YZU-105
_chemical_name_systematic        '[TBA]3[H3PMo12O40][Zn4L1] '
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-05-10 deposited with the CCDC.
2017-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.481(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.3103(15)
_cell_length_b                   28.272(3)
_cell_length_c                   23.888(2)
_cell_measurement_reflns_used    24065
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.00
_cell_volume                     10447.3(17)
_computing_data_collection       'Bruker APEX2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            114225
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    2.384
_exptl_absorpt_correction_T_max  0.478
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.019
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             6268
_exptl_crystal_recrystallization_method 'hydrothermal synthesis'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.31
_refine_diff_density_max         1.315
_refine_diff_density_min         -1.846
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.00034(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    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1201
_refine_ls_number_reflns         24065
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0503P)^2^+35.0452P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                20272
_reflns_number_total             24065
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt03452k2.cif
_cod_data_source_block           ds
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        10447.4(17)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7044311