A novel sheet topology in the structure of kamitugaite, PbAl [(UO2)5 (PO4)2.38 (AsO4)0.62 O2 (OH)2] (H2O)11.5
Plášil, Jakub; Journal of Geosciences 62 (2017) 253–260; doi:10.3190/jgeosci.246

data_1566253
_publ_section_title
;
 A novel sheet topology in the structure of kamitugaite,
 PbAl [(UO2)5 (PO4)2.38 (AsO4)0.62 O2 (OH)2] (H2O)11.5
;
_journal_coden_ASTM              JGOEBM
_journal_name_full               'Journal of Geosciences'
_journal_page_first              253
_journal_page_last               260
_journal_paper_doi               10.3190/jgeosci.246
_journal_volume                  62
_journal_year                    2017
_chemical_absolute_configuration .
_chemical_formula_sum            'Al As0.617 H24 O37.5 P2.383 Pb U5'
_chemical_formula_weight         2168.53
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.585(7)
_cell_angle_beta                 85.349(8)
_cell_angle_gamma                84.251(7)
_cell_formula_units_Z            2
_cell_length_a                   9.0296(8)
_cell_length_b                   10.9557(8)
_cell_length_c                   15.8249(15)
_cell_measurement_reflns_used    3246
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.85
_cell_measurement_theta_min      3.73
_cell_volume                     1552.5(2)
_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      295
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4054
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.8
_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  0.0762
_diffrn_reflns_av_unetI/netI     0.1164
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11435
_diffrn_reflns_theta_full        26.62
_diffrn_reflns_theta_max         29.58
_diffrn_reflns_theta_min         3.42
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    32.324
_exptl_absorpt_correction_T_max  0.0459
_exptl_absorpt_correction_T_min  0.0219
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   Jana2006
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.6389
_exptl_crystal_description       prism
_exptl_crystal_F_000             1822
_exptl_crystal_size_max          0.054
_exptl_crystal_size_mid          0.014
_exptl_crystal_size_min          0.008
_refine_diff_density_max         12.25
_refine_diff_density_min         -6.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.81
_refine_ls_goodness_of_fit_ref   1.48
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    8
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4721
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1511
_refine_ls_R_factor_gt           0.1074
_refine_ls_shift/su_max          0.0331
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0081000002I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.2538
_refine_ls_wR_factor_ref         0.2751
_reflns_number_gt                2697
_reflns_number_total             4721
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            jgeosci.246_kamitugaite.cif
_cod_data_source_block           global
_cod_original_formula_sum        'Al1 As0.617 H24 O37.5 P2.383 Pb1 U5'
_cod_database_code               1566253