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_4342855
_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         'K2 O15 Si6 U'
_chemical_formula_sum            'K2 O15 Si6 U'
_chemical_formula_weight         724.77
_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             2015-04-30
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_b                   7.0916(2)
_cell_length_c                   17.0588(6)
_cell_measurement_reflns_used    5029
_cell_measurement_temperature    295(1)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      3.00
_cell_volume                     2911.87(16)
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_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0211
_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 0.999
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_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.692
_exptl_absorpt_coefficient_mu    12.294
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.6529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.03 (Bruker,200?) was used for absorption correction.
R(int) was 0.0935 before and 0.0306 after correction.
The Ratio of minimum to maximum transmission is 0.6529.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.306
_exptl_crystal_description       polyhedra
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_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
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_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       0.000162(13)
_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'
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3627
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+80.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0574
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3611
_reflns_number_total             3627
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00556_si_002.cif
_cod_data_source_block           mor1016b
_cod_depositor_comments
'Adding full bibliography for 4342855--4342857.cif.'
_cod_original_cell_volume        2911.86(16)
_cod_database_code               4342855
_olex2_refinement_description
;
;
_shelx_res_checksum              11588
_shelx_hkl_checksum              8018
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'