Nollmotzite, Mg[U^V^(U^VI^O~2~)~2~O~4~F~3~]·4H~2~O, the first natural uranium oxide containing fluorine
Plášil, Jakub; Kampf, Anthony R.; Škoda, Radek; Čejka, Jiří; Acta Crystallographica Section B 74 (2018) –; doi:10.1107/S2052520618007321

data_2108260
_publ_section_title
;
 Nollmotzite, Mg[U^V^(U^VI^O~2~)~2~O~4~F~3~]&#x00B7;4H~2~O, the first
 natural uranium oxide containing fluorine
;
_journal_coeditor_code           LO5026SUP1
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520618007321
_journal_volume                  74
_journal_year                    2018
_chemical_formula_sum            'Cu0.184 F3 H8 Mg0.816 O12 U3'
_chemical_formula_weight         1002.7
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      8
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 98.087(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.1015(12)
_cell_length_b                   11.7489(17)
_cell_length_c                   8.1954(14)
_cell_measurement_reflns_used    695
_cell_measurement_temperature    295.9(7)
_cell_measurement_theta_max      27.77
_cell_measurement_theta_min      4.28
_cell_volume                     676.98(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      295.9
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2027
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measured_fraction_theta_max 0.79
_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  0.0441
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3100
_diffrn_reflns_theta_full        21.28
_diffrn_reflns_theta_max         29.34
_diffrn_reflns_theta_min         3.38
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    36.201
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.622
_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            violet
_exptl_crystal_density_diffrn    4.9188
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.072
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.009
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_refine_diff_density_min         -2.25
_refine_ls_abs_structure_details
'  566 of Friedel pairs used in the refinement'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.09
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_matrix_type           full
_refine_ls_number_constraints    11
_refine_ls_number_parameters     56
_refine_ls_number_reflns         2022
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.0302
_refine_ls_shift/su_mean         0.0076
_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          0.0757
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                1527
_reflns_number_total             2022
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            lo5026sup1.cif
_cod_data_source_block           I
_cod_database_code               2108260
_cod_database_fobs_code 2108260