Structure of potassium silanolate at 153 K
Pauer, F.; Sheldrick, G. M.; Acta Crystallographica Section C 49 (1993) 1283–1284; doi:10.1107/S0108270193001301

data_2001501
_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 2\q/\w'
_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/[\s^2^(Fo^2^)+(0.0288P)^2^+0.5296P] where P=(Fo^2^+2Fc^2^)/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