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_7706246
_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            'K5 Mo O37 U10'
_chemical_formula_weight         3263.74
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 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                111.118(6)
_cell_angle_beta                 102.845(5)
_cell_angle_gamma                104.506(6)
_cell_formula_units_Z            1
_cell_length_a                   8.0728(5)
_cell_length_b                   11.0224(7)
_cell_length_c                   11.4744(6)
_cell_measurement_reflns_used    9809
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.576
_cell_measurement_theta_min      2.778
_cell_volume                     865.09(11)
_computing_structure_refinement  'SHELXL-2018/3 (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 0.999
_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  0.0314
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8096
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.778
_exptl_absorpt_coefficient_mu    47.677
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    6.265
_exptl_crystal_description       column
_exptl_crystal_F_000             1353
_refine_diff_density_max         5.400
_refine_diff_density_min         -2.674
_refine_diff_density_rms         0.496
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         5580
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0203P)^2^+15.1132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0827
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4831
_reflns_number_total             5580
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03367g2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_cell_volume        865.09(10)
_cod_database_code               7706246
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              2377