Zeolitic Polyoxometalate-Based Metal-Organic Frameworks (Z-POMOFs): Computational Evaluation of Hypothetical Polymorphs and the Successful Targeted Synthesis of the Redox-Active Z-POMOF1
L. Marleny Rodriguez-Albelo; A. Rabdel Ruiz-Salvador; Alvaro Sampieri; Dewi W. Lewis; Ariel Gómez; Brigitte Nohra; Pierre Mialane; Jérôme Marrot; Francis Sécheresse; Caroline Mellot-Draznieks; Rosa Ngo Biboum; Bineta Keita; Louis Nadjo; Anne Dolbecq; Journal of the American Chemical Society 131 (2009) 16078–16087; doi:10.1021/ja905009e

data_4105290
_publ_section_title
;
 Zeolitic Polyoxometalate-Based Metal-Organic Frameworks (Z-POMOFs):
 Computational Evaluation of Hypothetical Polymorphs and the Successful
 Targeted Synthesis of the Redox-Active Z-POMOF1
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16078
_journal_page_last               16087
_journal_paper_doi               10.1021/ja905009e
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C32 H61 Mo6 N1.5 O25 P0.5 Zn2'
_chemical_formula_weight         1588.69
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.834(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.0956(11)
_cell_length_b                   27.0921(19)
_cell_length_c                   25.7271(18)
_cell_measurement_temperature    293(2)
_cell_volume                     10070.8(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0765
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            38595
_diffrn_reflns_theta_full        30.34
_diffrn_reflns_theta_max         30.34
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    2.476
_exptl_absorpt_correction_T_max  0.8656
_exptl_absorpt_correction_T_min  0.4375
_exptl_crystal_density_diffrn    2.096
_exptl_crystal_F_000             6264
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.298
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       0.000043(7)
_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   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         14675
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0553P)^2^+38.4375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1457
_reflns_number_gt                9920
_reflns_number_total             14675
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja905009e_si_002.cif
_cod_data_source_block           marlen3
_cod_original_formula_sum        'C32 H61 Mo6 N1.50 O25 P0.50 Zn2'
_cod_database_code               4105290