Hydrothermal Synthesis, Crystal Structure, and Solid-State NMR Spectroscopy of a New Indium Silicate: K2In(OH)(Si4O10)
Ling-I Hung; Sue-Lein Wang; Hsien-Ming Kao; Kwang-Hwa Lii; Inorganic Chemistry 42 (2003) 4057–4061; doi:10.1021/ic020718a

data_4313787
_publ_section_title
;
 Hydrothermal Synthesis, Crystal Structure, and Solid-State NMR
 Spectroscopy of a New Indium Silicate: K2In(OH)(Si4O10)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4057
_journal_page_last               4061
_journal_paper_doi               10.1021/ic020718a
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         K2In(OH)(Si4O10)
_chemical_formula_sum            'H In K2 O11 Si4'
_chemical_formula_weight         482.39
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_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                 112.201(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4097(14)
_cell_length_b                   8.3733(10)
_cell_length_c                   11.6107(14)
_cell_measurement_temperature    293(2)
_cell_volume                     1027.0(2)
_computing_molecular_graphics
'SHELXLL version 5.1 (Sheldrick, 1998) and DIAMOND version 2.1e'
_computing_structure_refinement  'SHELXLL version 5.1 (Sheldrick, 1998)'
_computing_structure_solution    'SHELXTL version 5.1 (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Siemens Smart CCD'
_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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6600
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    3.633
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   'empirical based on symmetry equivalents'
_exptl_absorpt_process_details   'SADABS program (Sheldrick, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.441
_refine_diff_density_min         -1.232
_refine_diff_density_rms         0.255
_refine_ls_extinction_coef       0.0027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.320
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.320
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0231P)^2^+21.9984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                2442
_reflns_number_total             2647
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020718a.cif
_cod_data_source_block           insiam
_cod_database_code               4313787