#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/15/2001501.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001501
loop_
_publ_author_name
'Pauer, F.'
'Sheldrick, G. M.'
_publ_section_title
;
 Structure of potassium silanolate at 153 K
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1283
_journal_page_last               1284
_journal_paper_doi               10.1107/S0108270193001301
_journal_volume                  49
_journal_year                    1993
_chemical_formula_structural     '[KOSi(CH3)3]4'
_chemical_formula_sum            'C12 H36 K4 O4 Si4'
_chemical_formula_weight         513.2
_space_group_IT_number           219
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F -4a 2 3'
_symmetry_space_group_name_H-M   'F -4 3 c'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.573(2)
_cell_length_b                   17.573(2)
_cell_length_c                   17.573(2)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    153.(2)
_cell_measurement_theta_max      55
_cell_measurement_theta_min      8
_cell_volume                     5426.7(11)
_computing_cell_refinement
'DIF4 7.08 (Siemens diffractometer control software)'
_computing_data_collection
'DIF4 7.08 (Siemens diffractometer control software)'
_computing_data_reduction
'REDU4 (Siemens diffractometer control software)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 199?)'
_computing_publication_material  SHELXL-92
_computing_structure_refinement  'SHELXL-92 (Sheldrick, 1992)'
_computing_structure_solution    'SHELXS-92 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153.(2)
_diffrn_measurement_device       'Stoe-Siemens AED'
_diffrn_measurement_method       'Profile data from 2θ/ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71072
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1010
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         4.02
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       Cube
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.194
_refine_ls_abs_structure_details
'Absolute structure determined according to Flack (1983)'
_refine_ls_abs_structure_Flack   0.24(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.084
_refine_ls_goodness_of_fit_obs   1.084
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.299
_refine_ls_restrained_S_obs      1.084
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_obs          0.0227
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0288P)²+0.5296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0716
_refine_ls_wR_factor_obs         0.0518
_reflns_number_observed          400
_reflns_number_total             526
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            sh1040.cif
_cod_data_source_block           kalle
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0288P)^2^+0.5296P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0288P)^2^+0.5296P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2017-04-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'F-4 3c'
_cod_original_formula_sum        'C12 H36 K4 O4 Si4'
_cod_original_formula_units_Z    28
_cod_original_formula_weight     513.2
_cod_database_code               2001501
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'z+1/2, y+1/2, x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'-z+1/2, -y+1/2, x+1/2'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y+1/2, x+1, z+1'
'-y+1/2, -x+1, z+1'
'y+1/2, -x+1, -z+1'
'-y+1/2, x+1, -z+1'
'x+1/2, z+1, y+1'
'-x+1/2, z+1, -y+1'
'-x+1/2, -z+1, y+1'
'x+1/2, -z+1, -y+1'
'z+1/2, y+1, x+1'
'z+1/2, -y+1, -x+1'
'-z+1/2, y+1, -x+1'
'-z+1/2, -y+1, x+1'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1, x+1/2, z+1'
'-y+1, -x+1/2, z+1'
'y+1, -x+1/2, -z+1'
'-y+1, x+1/2, -z+1'
'x+1, z+1/2, y+1'
'-x+1, z+1/2, -y+1'
'-x+1, -z+1/2, y+1'
'x+1, -z+1/2, -y+1'
'z+1, y+1/2, x+1'
'z+1, -y+1/2, -x+1'
'-z+1, y+1/2, -x+1'
'-z+1, -y+1/2, x+1'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1, x+1, z+1/2'
'-y+1, -x+1, z+1/2'
'y+1, -x+1, -z+1/2'
'-y+1, x+1, -z+1/2'
'x+1, z+1, y+1/2'
'-x+1, z+1, -y+1/2'
'-x+1, -z+1, y+1/2'
'x+1, -z+1, -y+1/2'
'z+1, y+1, x+1/2'
'z+1, -y+1, -x+1/2'
'-z+1, y+1, -x+1/2'
'-z+1, -y+1, x+1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
K1 0.82521(2) 0.82521(2) 0.82521(2) 0.0284(2) Uani d S 1 . K
Si1 0.62369(3) 0.62369(3) 0.62369(3) 0.0225(2) Uani d S 1 . Si
O1 0.67561(6) 0.67561(6) 0.67561(6) 0.0309(4) Uani d S 1 . O
C1 0.61473(14) 0.66142(13) 0.52405(10) 0.0370(5) Uani d . 1 . C
H1A 0.66606(15) 0.6680(6) 0.5018(3) 0.055 Uiso calc R 1 . H
H1B 0.5882(6) 0.7111(4) 0.52509(12) 0.055 Uiso calc R 1 . H
H1C 0.5852(6) 0.6250(4) 0.4928(2) 0.055 Uiso calc R 1 . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si .0817 .0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K .2009 .2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 K1 O1 28_566 51_656 89.37(5) yes
O1 K1 O1 28_566 74_665 89.37(5) ?
O1 K1 O1 51_656 74_665 89.37(5) ?
O1 K1 K1 28_566 74_665 44.69(3) ?
O1 K1 K1 51_656 74_665 44.69(3) ?
O1 K1 K1 74_665 74_665 89.55(4) ?
O1 K1 K1 28_566 51_656 44.69(3) ?
O1 K1 K1 51_656 51_656 89.55(4) ?
O1 K1 K1 74_665 51_656 44.69(3) ?
K1 K1 K1 74_665 51_656 60.000(6) ?
O1 K1 K1 28_566 28_566 89.55(4) ?
O1 K1 K1 51_656 28_566 44.69(3) ?
O1 K1 K1 74_665 28_566 44.69(3) ?
K1 K1 K1 74_665 28_566 60.000(6) ?
K1 K1 K1 51_656 28_566 60.000(6) ?
O1 K1 Si1 28_566 74_665 103.58(2) ?
O1 K1 Si1 51_656 74_665 103.58(2) ?
O1 K1 Si1 74_665 74_665 20.17(3) ?
K1 K1 Si1 74_665 74_665 109.727(13) ?
K1 K1 Si1 51_656 74_665 60.209(11) ?
K1 K1 Si1 28_566 74_665 60.209(11) ?
O1 K1 Si1 28_566 28_566 20.17(3) ?
O1 K1 Si1 51_656 28_566 103.58(2) ?
O1 K1 Si1 74_665 28_566 103.58(2) ?
K1 K1 Si1 74_665 28_566 60.209(11) ?
K1 K1 Si1 51_656 28_566 60.209(11) ?
K1 K1 Si1 28_566 28_566 109.727(13) ?
Si1 K1 Si1 74_665 28_566 113.102(11) ?
O1 K1 Si1 28_566 51_656 103.58(2) ?
O1 K1 Si1 51_656 51_656 20.17(3) ?
O1 K1 Si1 74_665 51_656 103.58(2) ?
K1 K1 Si1 74_665 51_656 60.209(11) ?
K1 K1 Si1 51_656 51_656 109.727(13) ?
K1 K1 Si1 28_566 51_656 60.209(11) ?
Si1 K1 Si1 74_665 51_656 113.102(11) ?
Si1 K1 Si1 28_566 51_656 113.102(11) ?
O1 Si1 C1 . . 112.50(7) yes
O1 Si1 C1 . 9 112.50(7) ?
C1 Si1 C1 . 9 106.28(8) yes
O1 Si1 C1 . 5 112.50(7) ?
C1 Si1 C1 . 5 106.28(8) ?
C1 Si1 C1 9 5 106.28(8) ?
O1 Si1 K1 . 74_665 35.008(12) ?
C1 Si1 K1 . 74_665 144.39(7) ?
C1 Si1 K1 9 74_665 102.54(8) ?
C1 Si1 K1 5 74_665 84.85(7) ?
O1 Si1 K1 . 28_566 35.008(12) ?
C1 Si1 K1 . 28_566 102.54(8) ?
C1 Si1 K1 9 28_566 84.85(7) ?
C1 Si1 K1 5 28_566 144.39(7) ?
K1 Si1 K1 74_665 28_566 59.58(2) ?
O1 Si1 K1 . 51_656 35.008(12) ?
C1 Si1 K1 . 51_656 84.85(7) ?
C1 Si1 K1 9 51_656 144.39(7) ?
C1 Si1 K1 5 51_656 102.54(8) ?
K1 Si1 K1 74_665 51_656 59.58(2) ?
K1 Si1 K1 28_566 51_656 59.58(2) ?
Si1 O1 K1 . 28_566 124.82(4) yes
Si1 O1 K1 . 74_665 124.82(4) ?
K1 O1 K1 28_566 74_665 90.63(5) yes
Si1 O1 K1 . 51_656 124.82(4) ?
K1 O1 K1 28_566 51_656 90.63(5) ?
K1 O1 K1 74_665 51_656 90.63(5) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
K1 O1 28_566 2.6290(11) yes
K1 O1 51_656 2.6290(11) ?
K1 O1 74_665 2.6290(11) ?
K1 K1 74_665 3.7383(11) ?
K1 K1 51_656 3.7383(11) ?
K1 K1 28_566 3.7383(11) ?
K1 Si1 74_665 3.7621(8) ?
K1 Si1 28_566 3.7621(8) ?
K1 Si1 51_656 3.7621(8) ?
Si1 O1 . 1.580(2) yes
Si1 C1 . 1.879(2) yes
Si1 C1 9 1.879(2) ?
Si1 C1 5 1.879(2) ?
Si1 K1 74_665 3.7621(8) ?
Si1 K1 28_566 3.7621(8) ?
Si1 K1 51_656 3.7621(8) ?
O1 K1 28_566 2.6290(11) ?
O1 K1 74_665 2.6290(11) ?
O1 K1 51_656 2.6290(11) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 23668039
