Crystal structure of vyacheslavite, U(PO4)(OH), solved from natural nanocrystal: a precession electron diffraction tomography (PEDT) study and DFT calculations
Steciuk, Gwladys; Ghazisaeed, Seyedayat; Kiefer, Boris; Plášil, Jakub; RSC Advances 9 (2019) 19657–; doi:10.1039/C9RA03694F

data_7232933
_publ_section_title
;
 Crystal structure of vyacheslavite, U(PO4)(OH), solved from natural
 nanocrystal: a precession electron diffraction tomography (PEDT) study
 and DFT calculations
;
_journal_issue                   34
_journal_name_full               'RSC Advances'
_journal_page_first              19657
_journal_paper_doi               10.1039/C9RA03694F
_journal_volume                  9
_journal_year                    2019
_chemical_formula_structural     'H1 O5 P1 U1'
_chemical_formula_sum            'H O5 P U'
_chemical_formula_weight         350.01
_chemical_name_common            vyacheslavite
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_audit_update_record
;
2019-06-03 deposited with the CCDC.    2019-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.9632
_cell_length_b                   9.0671
_cell_length_c                   12.2695
_cell_measurement_temperature    293
_cell_volume                     774.648
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measured_fraction_theta_max 0.96
_diffrn_radiation_probe          electron
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0335
_diffrn_reflns_av_unetI/netI     0.1164
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11591
_diffrn_reflns_theta_full        1.34
_diffrn_reflns_theta_max         1.34
_diffrn_reflns_theta_min         0.16
_exptl_absorpt_coefficient_mu    0
_exptl_crystal_density_diffrn    6.0022
_exptl_crystal_F_000             1176
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    0.00
_refine_ls_goodness_of_fit_ref   2.01
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2078
_refine_ls_R_factor_gt           0.0953
_refine_ls_shift/su_max          0.0350
_refine_ls_shift/su_mean         0.0014
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                1927
_reflns_number_total             4402
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c9ra03694f2.cif
_cod_data_source_block           I
_cod_original_cell_volume        774.6475
_cod_original_sg_symbol_Hall     '-C -2x;-2ybc;-2zbc'
_cod_original_formula_sum        'H1 O5 P1 U1'
_cod_database_code               7232933