Targeted Crystal Growth of Uranium Gallophosphates Via the Systematic Exploration of the UF4-GaPO4-ACl (A = Cs, Rb) Phase Space
Juillerat, Christian A.; Klepov, Vladislav; Smith, Mark D.; Zur Loye, Hans-Conrad; CrystEngComm  (2020) –; doi:10.1039/D0CE00343C

data_7240279
_publ_section_title
;
 Targeted Crystal Growth of Uranium Gallophosphates Via the Systematic
 Exploration of the UF4-GaPO4-ACl (A = Cs, Rb) Phase Space
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00343C
_journal_year                    2020
_chemical_formula_moiety         'O28 P4 Rb6 U5'
_chemical_formula_sum            'O28 P4 Rb6 U5'
_chemical_formula_weight         2274.85
_chemical_name_systematic        Rb6(UO2)5O2(PO4)4
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-02-18 deposited with the CCDC.	2020-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                75.857(4)
_cell_angle_beta                 72.834(4)
_cell_angle_gamma                86.974(4)
_cell_formula_units_Z            1
_cell_length_a                   7.3052(8)
_cell_length_b                   9.0828(10)
_cell_length_c                   11.7254(13)
_cell_measurement_reflns_used    9416
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      37.883
_cell_measurement_theta_min      2.919
_cell_volume                     720.65(14)
_computing_cell_refinement       'SAINT Version 8.38a (Bruker, 2016)'
_computing_data_collection       'Bruker APEX3 v2016.5-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT Version 8.38a (Bruker, 2016)'
_computing_molecular_graphics    various
_computing_publication_material  various
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      301(2)
_diffrn_detector_area_resol_mean 10.4
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            52660
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.883
_diffrn_reflns_theta_min         2.313
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    38.389
_exptl_absorpt_correction_T_max  0.0625
_exptl_absorpt_correction_T_min  0.0087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2016/2 (Bruker, 2016)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    5.242
_exptl_crystal_description       plate
_exptl_crystal_F_000             966
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'From the Melt'
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.800
_refine_diff_density_min         -2.897
_refine_diff_density_rms         0.386
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         7778
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+2.8536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0746
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7150
_reflns_number_total             7778
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00343c2.cif
_cod_data_source_block           Rb6U5P4O28
_cod_database_code               7240279
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.064
_shelx_estimated_absorpt_t_max   0.309
_shelx_res_checksum              10533