Octahydridosilasesquioxane determined by neutron diffraction
Törnroos, K.W.; Acta Crystallographica Section C 50 (1994) 1646–1648; doi:10.1107/S0108270194005342

data_2010158
_publ_section_title
;
 Octahydridosilasesquioxane determined by neutron diffraction
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1646
_journal_page_last               1648
_journal_paper_doi               10.1107/S0108270194005342
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'H8 O12 Si8'
_chemical_formula_sum            'H8 O12 Si8'
_chemical_formula_weight         424.74
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_type_scat_source
; Nuclear coherent scattering lengths from Koester, Rauch, Herkens &
Schr\"oder (1981)
;
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            3
_cell_length_a                   9.0530(10)
_cell_length_b                   9.0530(10)
_cell_length_c                   15.1490(10)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    29.0(5)
_cell_measurement_theta_max      33.25
_cell_measurement_theta_min      20.13
_cell_volume                     1075.23(18)
_diffrn_measurement_device       'Huber four-circle'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.215
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            790
_diffrn_reflns_theta_max         53.38
_diffrn_standards_decay_%        <+-1
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9029
_exptl_absorpt_correction_T_min  0.8618
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_description       rhombic
_exptl_crystal_size_max          1.68
_exptl_crystal_size_mid          1.53
_exptl_crystal_size_min          1.23
_refine_ls_extinction_coef       1.31(6)
_refine_ls_extinction_method     'SHELXL92 (Sheldrick, 1992)'
_refine_ls_goodness_of_fit_obs   1.122
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     44
_refine_ls_number_reflns         364
_refine_ls_R_factor_obs          0.0310
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; 1/[\s^2^(F~o~^2^) + (0.0204P)^2^ + 0.01P] where
P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_obs         0.0526
_reflns_number_observed          364
_reflns_number_total             569
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cr1105.cif
_cod_data_source_block           cr1105_structure_1_of_1
_cod_depositor_comments
;
 Changing the space group from '-P 3' to '-R 3' after consulting
 the original publication. All related space group information was
 changed accordingly.

 Antanas Vaitkus,
 2017-07-06

The following automatic conversions were performed:

'_cell_measurement_temperature' value '29+-0.5' was changed to
'29.0(5)' - precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_cell_measurement_temperature' value '29+-0.5' was changed to
'29.0(5)' - precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1075.2(2)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2010158