Sperminium bis(tri-<i>tert</i>-butoxysilanethiolate)–2-propanol (1/2)
Katarzyna Baranowska; Jaroslaw Chojnacki; Wieslaw Wojnowski; Barbara Becker; Acta Crystallographica Section E 59 (2003) o2022–o2024; doi:10.1107/S1600536803026722

data_2202975
_publ_section_title
;
 Sperminium bis(tri-<i>tert</i>-butoxysilanethiolate)--2-propanol (1/2)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2022
_journal_page_last               o2024
_journal_paper_doi               10.1107/S1600536803026722
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac
'0.5C10 H28 N4 2+ , C12 H27 O3 S Si - , C3 H8 O'
_chemical_formula_moiety
'0.5C10 H28 N4 2+ , C12 H27 O3 S Si - , C3 H8 O'
_chemical_formula_sum            'C20 H49 N2 O4 S Si'
_chemical_formula_weight         441.76
_chemical_melting_point          .357E-305
_chemical_name_systematic
;
Sperminium tri-tert-butoxysilanethiolate--2-propanol (1/2)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                102.08(3)
_cell_angle_beta                 108.64(3)
_cell_angle_gamma                109.65(3)
_cell_formula_units_Z            2
_cell_length_a                   9.419(2)
_cell_length_b                   12.970(3)
_cell_length_c                   13.525(3)
_cell_measurement_reflns_used    65
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      31.9
_cell_measurement_theta_min      5.9
_cell_volume                     1378.4(8)
_computing_cell_refinement       'KM-4 Software'
_computing_data_collection       'KM-4 Software (Kuma Diffraction, 1996)'
_computing_data_reduction        'DATAPROC (Ga\/ldecki et al., 1996)'
_computing_molecular_graphics    'RESVIEW (Schwenk, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.877
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device_type  'Kuma KM-4'
_diffrn_measurement_method       \w/2\q
_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  0.020
_diffrn_reflns_av_sigmaI/netI    0.048
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4475
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0.76
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.079
_refine_ls_R_factor_gt           0.035
_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^)+(0.0913P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.101
_refine_ls_wR_factor_ref         0.131
_reflns_number_gt                2954
_reflns_number_total             4254
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6197.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2202975
_cod_database_fobs_code          2202975