Structure of uranium(VI) oxide dihydrate, UO~3~·2H~2~O; synthetic <i>meta</i>-schoepite (UO~2~)~4~O(OH)~6~·5H~2~O
Weller, Mark T.; Light, Mark E.; Gelbrich, Thomas; Acta Crystallographica Section B 56 (2000) 577–583; doi:10.1107/S0108768199016559

data_2102096
_publ_section_title
;
 Structure of uranium(VI) oxide dihydrate, UO~3~&#x00B7;2H~2~O;
 synthetic <i>meta</i>-schoepite (UO~2~)~4~O(OH)~6~&#x00B7;5H~2~O
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              577
_journal_page_last               583
_journal_paper_doi               10.1107/S0108768199016559
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'H16 O20 U4'
_chemical_formula_weight         1288.25
_chemical_name_common            meta-schoepite
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.6861(4)
_cell_length_b                   13.9799(3)
_cell_length_c                   16.7063(5)
_cell_measurement_reflns_used    16680
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.75
_cell_measurement_theta_min      2.01
_cell_volume                     3429.97(16)
_computing_cell_refinement
;
DENZO (Otwinowski and Minor, 1997) and COLLECT (Hooft, 1998)
;
_computing_data_collection
;
DENZO (Otwinowski and Minor, 1997) COLLECT (Hooft, 1998)
;
_computing_data_reduction
;
DENZO (Otwinowski and Minor, 1997) and COLLECT (Hooft, 1998)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean '9.091 pixels/mm'
_diffrn_measured_fraction_theta_full .990
_diffrn_measured_fraction_theta_max .990
_diffrn_measurement_device_type  'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method       '\y and \q scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0904
_diffrn_reflns_av_sigmaI/netI    .0806
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16680
_diffrn_reflns_theta_full        25.75
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    37.752
_exptl_absorpt_correction_T_max  .7780
_exptl_absorpt_correction_T_min  .5189
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SORTAV (Blessing 1995, 1997)'
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.989
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             4352
_exptl_crystal_size_max          .025
_exptl_crystal_size_mid          .020
_exptl_crystal_size_min          .007
_refine_diff_density_max         2.978
_refine_diff_density_min         -2.839
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .951
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         3255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .951
_refine_ls_R_factor_all          .0906
_refine_ls_R_factor_gt           .0482
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1035
_reflns_number_gt                2106
_reflns_number_total             3255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cf0009.cif
_cod_data_source_block           s92
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2102096
_cod_database_fobs_code          2102096