An Unprecedented Uranyl Phosphate Framework in the Structure of [(UO2)3(PO4)O(OH)(H2O)2](H2O)
Peter C. Burns; Cara M. Alexopoulos; Peter J. Hotchkiss; Andrew J. Locock; Inorganic Chemistry 43 (2004) 1816–1818; doi:10.1021/ic0348547

data_4310706
_publ_contact_author_address
;
Department of Civil Engineering and Geological Sciences
University of Notre Dame
Notre Dame, IN 46556
USA
;
_publ_contact_author_email       pburns@nd.edu
_publ_contact_author_fax         5746319236
_publ_contact_author_name        'Burns, Peter C.'
_publ_contact_author_phone       5746317852
_publ_section_title
;
 An Unprecedented Uranyl Phosphate Framework in the Structure of
 [(UO2)3(PO4)O(OH)(H2O)2](H2O)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1816
_journal_page_last               1818
_journal_paper_doi               10.1021/ic0348547
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'H7 O15 P U3'
_chemical_formula_weight         992.12
_space_group_IT_number           135
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4c 2ab'
_symmetry_space_group_name_H-M   'P 42/m b c'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2003-07-16
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.0153(14)
_cell_length_b                   14.0153(14)
_cell_length_c                   13.0833(18)
_cell_measurement_temperature    293(2)
_cell_volume                     2569.9(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37269
_diffrn_reflns_theta_full        34.54
_diffrn_reflns_theta_max         34.54
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    37.916
_exptl_absorpt_correction_T_max  0.6001
_exptl_absorpt_correction_T_min  0.3049
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    5.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             3344
_exptl_crystal_size_length       0.07
_exptl_crystal_size_max          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.336
_refine_diff_density_min         -2.813
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.751
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         2831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.751
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0130P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0538
_reflns_number_gt                1383
_reflns_number_total             2831
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0348547si20040113_060709.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4310706
_exptl_crystal__size_mid         0.021