Hydrothermal Crystal Growth and Structure Determination of Double Hydroxides LiSb(OH)6, BaSn(OH)6, and SrSn(OH)6.
Mizoguchi, Hiroshi; Bhuvanesh, Nattamai S. P.; Kim, Young-Il; Ohara, Satoshi; Woodward, Patrick M.; Inorganic chemistry 53 (2014) 10570–10577; doi:10.1021/ic5016252

data_4341552
_publ_section_title
;
 Hydrothermal Crystal Growth and Structure Determination of Double
 Hydroxides LiSb(OH)6, BaSn(OH)6, and SrSn(OH)6.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10570
_journal_page_last               10577
_journal_paper_doi               10.1021/ic5016252
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'H6 Li O6 Sb'
_chemical_formula_weight         230.74
_space_group_IT_number           162
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2'
_symmetry_space_group_name_H-M   'P -3 1 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                120.00
_cell_formula_units_Z            2
_cell_length_a                   5.3812(3)
_cell_length_b                   5.3812(3)
_cell_length_c                   9.8195(7)
_cell_measurement_temperature    298(2)
_cell_volume                     246.25(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2164
_diffrn_reflns_theta_full        29.86
_diffrn_reflns_theta_max         29.86
_diffrn_reflns_theta_min         4.37
_exptl_absorpt_coefficient_mu    5.540
_exptl_absorpt_correction_T_max  0.7692
_exptl_absorpt_correction_T_min  0.4037
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.112
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Hexagonal Plate'
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+1.2173P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0473
_reflns_number_gt                247
_reflns_number_total             262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5016252_si_002.cif
_cod_data_source_block           lisb
_cod_original_sg_symbol_H-M      P-31m
_cod_database_code               4341552