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_7240280
_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         'Cl0.95 O30 P5 Rb5.93 U5'
_chemical_formula_sum            'Cl0.95 O30 P5 Rb5.93 U5'
_chemical_formula_weight         2365.06
_chemical_name_systematic        Rb5.93Cl0.93[UO2)5(PO4)5]
_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                64.755(16)
_cell_angle_beta                 72.369(16)
_cell_angle_gamma                89.511(16)
_cell_formula_units_Z            2
_cell_length_a                   9.548(4)
_cell_length_b                   13.488(5)
_cell_length_c                   14.898(6)
_cell_measurement_reflns_used    8937
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      28.218
_cell_measurement_theta_min      2.260
_cell_volume                     1637.6(12)
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      301(2)
_diffrn_detector_area_resol_mean 10.4
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_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  0.0882
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            74700
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.437
_diffrn_reflns_theta_min         2.260
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    33.813
_exptl_absorpt_correction_T_max  0.2627
_exptl_absorpt_correction_T_min  0.1786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2016/2 (Bruker, 2016)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.796
_exptl_crystal_description       plate
_exptl_crystal_F_000             2021
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'From the Melt'
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.772
_refine_diff_density_min         -3.161
_refine_diff_density_rms         0.340
_refine_ls_extinction_coef       0.00019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         8125
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0162P)^2^+61.8101P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0960
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6452
_reflns_number_total             8125
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00343c2.cif
_cod_data_source_block           caj1183c2b
_cod_original_cell_volume        1637.7(11)
_cod_database_code               7240280
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.345
_shelx_estimated_absorpt_t_max   0.551
_shelx_res_checksum              13112