Cubic and rhombohedral heterobimetallic networks constructed from uranium, transition metals, and phosphonoacetate: new methods for constructing porous materials
Andrea Alsobrook; Brad Hauser; Joseph Hupp; Evgeny V.Alekseev; Wulf Depmeier; Thomas Albrecht-Schmitt; Chem.Commun. 46 (2010) 9167–; doi:10.1039/c0cc03507f

data_7105730
_publ_section_title
;
 Cubic and rhombohedral heterobimetallic networks constructed from
 uranium, transition metals, and phosphonoacetate: new methods for
 constructing porous materials
;
_journal_name_full               Chem.Commun.
_journal_page_first              9167
_journal_paper_doi               10.1039/c0cc03507f
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         Cd2[(UO2)6(PO3CH2CO2)3O3(OH)(H2O)2]*16H2O
_chemical_formula_sum            'C6 H42 Cd2 O49 P3 U6'
_chemical_formula_weight         2644.29
_chemical_name_systematic
;
?
;
_space_group_IT_number           204
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   26.404(2)
_cell_length_b                   26.404(2)
_cell_length_c                   26.404(2)
_cell_measurement_reflns_used    3204
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      1.89
_cell_volume                     18408(2)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER APEX'
_diffrn_measurement_method       '0.3 /w exposure'
_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  0.0757
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            109885
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         na
_exptl_absorpt_coefficient_mu    22.172
_exptl_absorpt_correction_T_max  0.405
_exptl_absorpt_correction_T_min  0.349
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELXPREP
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.817
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             18608
_exptl_crystal_size_max          0.04928
_exptl_crystal_size_mid          0.04724
_exptl_crystal_size_min          0.04077
_refine_diff_density_max         2.669
_refine_diff_density_min         -2.567
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0194P)^2^+472.6401P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0565
_reflns_number_gt                3204
_reflns_number_total             3759
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC03507F.TXT
_cod_data_source_block           Cd2[(UO2)6(PO3CH2CO2)3O3(OH)(H2O)2]*16H2O
_cod_original_cell_volume        18407(3)
_cod_database_code               7105730