Extreme condition high temperature and high pressure studies of the K-U-Mo-O system.
Murphy, Gabriel L.; Kegler, Philip; Klinkenberg, Martina; Wang, Shuao; Alekseev, Evgeny V.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 15843–15853; doi:10.1039/d0dt03367g

data_7706245
_publ_section_title
;
 Extreme condition high temperature and high pressure studies of the
 K-U-Mo-O system.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15843
_journal_page_last               15853
_journal_paper_doi               10.1039/d0dt03367g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'K0.8 Mo1.6 O6.4 U0.4'
_chemical_formula_weight         382.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-15 deposited with the CCDC.	2020-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.912(6)
_cell_angle_gamma                90
_cell_formula_units_Z            5
_cell_length_a                   9.0775(5)
_cell_length_b                   4.9444(2)
_cell_length_c                   15.2017(10)
_cell_measurement_reflns_used    7249
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.392
_cell_measurement_theta_min      2.801
_cell_volume                     652.79(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9834
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6853
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.392
_diffrn_reflns_theta_min         2.801
_exptl_absorpt_coefficient_mu    16.826
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.864
_exptl_crystal_description       column
_exptl_crystal_F_000             852
_refine_diff_density_max         1.775
_refine_diff_density_min         -3.342
_refine_diff_density_rms         0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0343P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0784
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1599
_reflns_number_total             2189
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03367g2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'K0.80 Mo1.60 O6.40 U0.40'
_cod_database_code               7706245
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              78329