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_7217416
_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         '0.5(Cl4 K8 O32 U10)'
_chemical_formula_sum            'Cl2 K4 O16 U5'
_chemical_formula_weight         1673.45
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-11-21
_audit_creation_method
;
  Olex2 1.1
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.7690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.9574(4)
_cell_length_b                   6.9766(3)
_cell_length_c                   14.3920(6)
_cell_measurement_reflns_used    6952
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      36.129
_cell_measurement_theta_min      2.895
_cell_volume                     962.17(7)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_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_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30949
_diffrn_reflns_theta_full        35.23
_diffrn_reflns_theta_max         35.23
_diffrn_reflns_theta_min         2.23
_diffrn_source                   'sealed tube'
_diffrn_source_current           37.0
_diffrn_source_power             1.739
_diffrn_source_target            Mo
_diffrn_source_voltage           47.0
_exptl_absorpt_coefficient_mu    43.148
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.139428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    5.776
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.759
_refine_diff_density_min         -2.218
_refine_diff_density_rms         0.374
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         4308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0263P)^2^+0.6790P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                3703
_reflns_number_total             4308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00281d2.cif
_cod_data_source_block           K4U5O16Cl2
_cod_database_code               7217416