K5(UO2)2[Si4O12(OH)]: A Uranyl Silicate Containing Chains of Four Silicate Tetrahedra Linked by SiO...HOSi Hydrogen Bonds
Chih-Shan Chen; Hsien-Ming Kao; Kwang-Hwa Lii; Inorganic Chemistry 44 (2005) 935–940; doi:10.1021/ic0487880

data_4308591
_publ_section_title
;
K5(UO2)2[Si4O12(OH)]: A Uranyl Silicate Containing Chains of Four
Silicate Tetrahedra Linked by SiO...HOSi Hydrogen Bonds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              935
_journal_page_last               940
_journal_paper_doi               10.1021/ic0487880
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         K5(UO2)2[Si4O12(OH)]
_chemical_formula_sum            'H K5 O17 Si4 U2'
_chemical_formula_weight         1056.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           57
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.1274(7)
_cell_length_b                   12.2635(7)
_cell_length_c                   22.2328(12)
_cell_measurement_temperature    293(2)
_cell_volume                     3579.2(3)
_computing_molecular_graphics    Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens Smart CCD'
_diffrn_measurement_method       'omega scans with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25632
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    19.589
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_type
;
SADABS program (All reflections with I>5sigma are used to 
create an absorption curve by trying to make equivalent 
reflections have the same intensity.)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.923
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         5.236
_refine_diff_density_min         -2.282
_refine_diff_density_rms         0.368
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4579
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0518P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                3256
_reflns_number_total             4579
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0487880si20041111_082250.cif
_cod_data_source_block           ku7
_cod_database_code               4308591