Crystal growth, structural characterization, cation‒cation interaction classification, and optical properties of uranium(vi) containing oxychlorides, A4U5O16Cl2(A = K, Rb), Cs5U7O22Cl3, and AUO3Cl (A = Rb, Cs)
Read, Cory Michael; Yeon, Jeongho; Smith, Mark D.; zur Loye, Hans-Conrad; CrystEngComm 16 (2014) 7259–; doi:10.1039/C4CE00281D

data_7217419
_publ_section_title
;
 Crystal growth, structural characterization, cation--cation interaction
 classification, and optical properties of uranium(vi) containing
 oxychlorides, A4U5O16Cl2(A = K, Rb), Cs5U7O22Cl3, and AUO3Cl (A = Rb, Cs)
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              7259
_journal_paper_doi               10.1039/C4CE00281D
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'Cl O3 Rb U'
_chemical_formula_sum            'Cl O3 Rb U'
_chemical_formula_weight         406.95
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 104.602(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.3602(6)
_cell_length_b                   4.1127(3)
_cell_length_c                   8.5556(7)
_cell_measurement_reflns_used    1718
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.980
_cell_measurement_theta_min      2.460
_cell_volume                     250.62(3)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.631 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  various
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4675
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.031
_diffrn_reflns_theta_min         2.460
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    42.436
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    5.393
_exptl_crystal_description       needle
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         827
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0295P)^2^+3.3061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0699
_reflns_number_gt                774
_reflns_number_total             827
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce00281d2.cif
_cod_data_source_block           RbUO3Cl
_cod_database_code               7217419
_shelx_estimated_absorpt_t_min   0.101
_shelx_estimated_absorpt_t_max   0.484