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_7240278
_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         '0.13(Cs5.88 Ga16 O56 U8), 0.16(Cs8)'
_chemical_formula_sum            'Cs2 Ga2 O7 U'
_chemical_formula_weight         755.62
_chemical_name_systematic        Cs2UO2Ga2O5
_space_group_crystal_system      tetragonal
_space_group_IT_number           141
_space_group_name_Hall           '-I 4bd 2'
_space_group_name_H-M_alt        'I 41/a m d :2'
_atom_sites_solution_primary     dual
_audit_creation_date             2019-04-17
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-18 deposited with the CCDC.	2020-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.41690(10)
_cell_length_b                   7.41690(10)
_cell_length_c                   31.9700(7)
_cell_measurement_reflns_used    9671
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      36.34
_cell_measurement_theta_min      2.82
_cell_volume                     1758.68(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      302.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0088
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            61580
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.353
_diffrn_reflns_theta_min         2.548
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    32.620
_exptl_absorpt_correction_T_max  0.1661
_exptl_absorpt_correction_T_min  0.0997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0911 before and 0.0520 after correction.
The Ratio of minimum to maximum transmission is 0.6002.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    5.708
_exptl_crystal_description       shard
_exptl_crystal_F_000             2561
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'From the Melt'
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.481
_refine_diff_density_min         -1.450
_refine_diff_density_rms         0.213
_refine_ls_extinction_coef       0.00022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.326
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1204
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.340
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0210
_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^)+(0.0062P)^2^+32.4069P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0499
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1184
_reflns_number_total             1204
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00343c2.cif
_cod_data_source_block           Cs2UO2Ga2O5
_cod_original_cell_volume        1758.68(6)
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               7240278
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.562
_shelx_estimated_absorpt_t_min   0.245
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(Cs2) \\sim Ueq: with sigma of 0.006 and sigma for terminal atoms of 0.01
2. Others
 Fixed Sof: Cs1(0.3169) Cs2(0.065) Cs3(0.02227) Cs4(0.026) Cs5(0.02042)
 Cs6(0.025) Cs7(0.025)
;
_shelx_res_checksum              31853
_olex2_submission_original_sample_id CAJ1166D
_olex2_submission_special_instructions 'No special instructions were received'