Cesium Hydroperoxostannate: First Complete Structural Characterization of a Homoleptic Hydroperoxocomplex
Andrei V. Churakov; Sergey Sladkevich; Ovadia Lev; Tatiana A. Tripol'skaya; Petr V. Prikhodchenko; Inorganic Chemistry 49 (2010) 4762–4764; doi:10.1021/ic100554u

data_4315682
_publ_section_title
;
 Cesium Hydroperoxostannate: First Complete Structural Characterization of
 a Homoleptic Hydroperoxocomplex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4762
_journal_page_last               4764
_journal_paper_doi               10.1021/ic100554u
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'H6 O12 Sn, 2(Cs)'
_chemical_formula_sum            'Cs2 H6 O12 Sn'
_chemical_formula_weight         582.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   difmap
_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            1
_cell_length_a                   7.5575(4)
_cell_length_b                   7.5575(4)
_cell_length_c                   5.1050(6)
_cell_measurement_reflns_used    1725
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.984
_cell_measurement_theta_min      3.112
_cell_volume                     252.51(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       \w
_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  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0119
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2302
_diffrn_reflns_theta_full        28.97
_diffrn_reflns_theta_max         28.97
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.688
_exptl_absorpt_correction_T_max  0.8298
_exptl_absorpt_correction_T_min  0.1326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             262
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0128
_refine_ls_R_factor_gt           0.0120
_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^)+(0.0136P)^2^+0.2144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0291
_refine_ls_wR_factor_ref         0.0293
_reflns_number_gt                434
_reflns_number_total             452
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic100554u_si_003.cif
_cod_data_source_block           a
_cod_database_code               4315682