Flux Synthesis, Structure, Properties, and Theoretical Magnetic Study of Uranium(IV)-Containing A2USi6O15 (A = K, Rb) with an Intriguing Green-to-Purple, Crystal-to-Crystal Structural Transition in the K Analogue.
Morrison, Gregory; Ramanantoanina, Harry; Urland, Werner; Smith, Mark D.; Zur Loye, Hans-Conrad; Inorganic chemistry 54 (2015) 5504–5511; doi:10.1021/acs.inorgchem.5b00556

data_4342857
_publ_section_title
;
 Flux Synthesis, Structure, Properties, and Theoretical Magnetic Study of
 Uranium(IV)-Containing A2USi6O15 (A = K, Rb) with an Intriguing
 Green-to-Purple, Crystal-to-Crystal Structural Transition in the K
 Analogue.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5504
_journal_page_last               5511
_journal_paper_doi               10.1021/acs.inorgchem.5b00556
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'O15 Rb2 Si6 U'
_chemical_formula_sum            'O15 Rb2 Si6 U'
_chemical_formula_weight         817.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_audit_creation_date             2015-05-01
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 96.8600(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.3902(8)
_cell_length_b                   7.1650(2)
_cell_length_c                   17.2715(6)
_cell_measurement_reflns_used    6511
_cell_measurement_temperature    295(1)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.74
_cell_volume                     2996.69(17)
_computing_cell_refinement       'SAINT+, 6.0; Bruker, 2000'
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_l_min       -22
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_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         28.299
_diffrn_reflns_theta_min         1.682
_exptl_absorpt_coefficient_mu    17.846
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.7126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.03 (Bruker,200?) was used for absorption correction.
R(int) was 0.0780 before and 0.0334 after correction.
The Ratio of minimum to maximum transmission is 0.7126.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.624
_exptl_crystal_description       polyhedron
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_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
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_refine_diff_density_min         -1.372
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       0.000417(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0355
_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^)+165.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0751
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3663
_reflns_number_total             3715
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00556_si_003.cif
_cod_data_source_block           mor1050a
_cod_depositor_comments
'Adding full bibliography for 4342855--4342857.cif.'
_cod_database_code               4342857
_olex2_refinement_description
;
;
_shelx_res_checksum              13347
_shelx_hkl_checksum              12623
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'