A Novel Open Framework Uranyl Molybdate: Synthesis and Structure of (NH4)4[(UO2)5(MoO4)7](H2O)5
Sergey V. Krivovichev; Christopher L. Cahill; Peter C. Burns; Inorganic Chemistry 42 (2003) 2459–2464; doi:10.1021/ic020516e

data_4313418
_publ_contact_author
;
        Cahill, Christopher L.
        Department of Chemistry
        The George Washington University
        Washington, DC 20052
        United States of America
;
_publ_contact_author_email       cahill@gwu.edu
_publ_contact_author_fax         '219 994-5873'
_publ_contact_author_phone       '202 994-6959'
_publ_section_title
;
 A Novel Open Framework Uranyl Molybdate: Synthesis and Structure of
 (NH4)4[(UO2)5(MoO4)7](H2O)5
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2459
_journal_page_last               2464
_journal_paper_doi               10.1021/ic020516e
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'H26 Mo7 N4 O43 U5'
_chemical_formula_weight         2631.98
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   11.4067(5)
_cell_length_b                   11.4067(5)
_cell_length_c                   70.659(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.44
_cell_measurement_theta_min      1.44
_cell_volume                     7961.9(7)
_computing_cell_refinement       'SAINT (Bruker-AXS)'
_computing_data_collection       'SMART V5.05 (Bruker-AXS)'
_computing_data_reduction        'SAINT (Bruker-AXS)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       omega-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  0.0903
_diffrn_reflns_av_sigmaI/netI    0.1542
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       111
_diffrn_reflns_limit_l_min       -111
_diffrn_reflns_number            88722
_diffrn_reflns_theta_full        34.44
_diffrn_reflns_theta_max         34.44
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    16.880
_exptl_absorpt_correction_T_max  0.185
_exptl_absorpt_correction_T_min  0.144
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'XPREP (Bruker-AXS)'
_exptl_crystal_colour            green-yellow
_exptl_crystal_density_diffrn    3.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal-bipyramid
_exptl_crystal_F_000             6912
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.548
_refine_diff_density_min         -2.758
_refine_diff_density_rms         0.563
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         21776
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.142
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                12592
_reflns_number_total             21776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020516e.cif
_cod_data_source_block           new1
_cod_database_code               4313418