The crystal structure of uranyl-oxide mineral schoepite, [(UO2)4O (OH)6]( H2O)6, revisited
Jakub Plasil; Journal of GeoSciences 63 (2018) 65–73; doi:10.3190/jgeosci.252

data_1566252
_publ_section_title
;
 The crystal structure of uranyl-oxide mineral schoepite, [(UO2)4O (OH)6](
 H2O)6, revisited
;
_journal_name_full               'Journal of GeoSciences'
_journal_page_first              65
_journal_page_last               73
_journal_paper_doi               10.3190/jgeosci.252
_journal_volume                  63
_journal_year                    2018
_chemical_absolute_configuration .
_chemical_formula_sum            'H36 O21 U4'
_chemical_formula_weight         1324.4
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.7810(5)
_cell_length_b                   14.7044(4)
_cell_length_c                   14.2985(5)
_cell_measurement_reflns_used    13376
_cell_measurement_temperature    296.57(19)
_cell_measurement_theta_max      29.42
_cell_measurement_theta_min      3.66
_cell_volume                     3528.22(19)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_diffrn_ambient_temperature      296.57
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4054
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.94
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            47279
_diffrn_reflns_theta_full        28.79
_diffrn_reflns_theta_max         29.63
_diffrn_reflns_theta_min         3.34
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    36.711
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.9865
_exptl_crystal_F_000             4288
_exptl_crystal_size_max          0.072
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.027
_refine_diff_density_max         2.19
_refine_diff_density_min         -2.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.38
_refine_ls_goodness_of_fit_ref   1.31
_refine_ls_number_constraints    0
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4662
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.0270
_refine_ls_shift/su_mean         0.0024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0658
_reflns_number_gt                3354
_reflns_number_total             4662
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            jgeosci.252_schoepite.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P -2xab;-2ybc;-2zac'
_cod_database_code               1566252