Crystal growth of novel 3D skeleton uranyl germanium complexes: influence of synthetic conditions on crystal structures.
Li, Haijian; Kegler, Philip; Alekseev, Evgeny V.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 2244–2257; doi:10.1039/c9dt04750f

data_7703363
_publ_section_title
;
 Crystal growth of novel 3D skeleton uranyl germanium complexes: influence
 of synthetic conditions on crystal structures.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2244
_journal_page_last               2257
_journal_paper_doi               10.1039/c9dt04750f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'Ge4 O20.5 Rb6 U3'
_chemical_formula_weight         1845.27
_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-2018/1
_audit_update_record
;
2019-12-05 deposited with the CCDC.	2020-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                70.179(6)
_cell_angle_beta                 89.046(5)
_cell_angle_gamma                86.240(5)
_cell_formula_units_Z            1
_cell_length_a                   7.4797(4)
_cell_length_b                   9.9013(6)
_cell_length_c                   10.1327(7)
_cell_measurement_reflns_used    2364
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.0070
_cell_measurement_theta_min      2.7410
_cell_volume                     704.43(8)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9834
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.920
_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_unetI/netI     0.1422
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_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            6856
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.430
_diffrn_reflns_theta_min         2.729
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    31.754
_exptl_absorpt_correction_T_max  0.002
_exptl_absorpt_correction_T_min  0.001
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.350
_exptl_crystal_description       column
_exptl_crystal_F_000             790
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         8.313
_refine_diff_density_min         -2.956
_refine_diff_density_rms         0.643
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         6856
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0591
_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^)+(0.0713P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1480
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3648
_reflns_number_total             6856
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04750f2.cif
_cod_data_source_block           Rb6(UO2)3(Ge2O7)2(H2O)0.5
_cod_depositor_comments
'Adding full bibliography for 7703362--7703366.cif.'
_cod_original_formula_sum        'Ge4 O20.50 Rb6 U3'
_cod_database_code               7703363
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.028
_shelx_estimated_absorpt_t_max   0.061
_shelx_res_checksum              3845