#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:07:09 +0100 (vie 25 de mar de 2016) $
#$Revision: 180026 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/20/7032016.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7032016
loop_
_publ_author_name
'Heimann, Stefan'
'Bläser, Dieter'
'Wölper, Christoph'
'Haack, Rebekka'
'Jansen, Georg'
'Schulz, Stephan'
_publ_section_title
;
 The bonding situation in triethylchalcogenostiboranes - polarized single
 bonds vs. double bonds.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14772
_journal_page_last               14777
_journal_paper_doi               10.1039/c4dt01940g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C6 H15 S Sb'
_chemical_formula_weight         240.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           159
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_atom_sites_solution_hydrogens   geom
_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            2
_cell_length_a                   9.2365(5)
_cell_length_b                   9.2365(5)
_cell_length_c                   6.3367(7)
_cell_measurement_reflns_used    1589
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      28.72
_cell_measurement_theta_min      2.51
_cell_volume                     468.18(6)
_computing_cell_refinement       'BRUKER AXS SMART APEX 2 Vers. 3.0-2009'
_computing_data_collection       'BRUKER AXS SMART APEX 2 Vers. 3.0-2009'
_computing_data_reduction        'BRUKER AXS SMART APEX 2 Vers. 3.0-2009'
_computing_molecular_graphics    'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_refinement  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_solution    'BRUKER AXS SMART APEX 2 Vers. 3.0-2009'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.819
_diffrn_measured_fraction_theta_max 0.819
_diffrn_measurement_device_type
; 
 Siemens SMART three axis goniometer with APEX II area detector system
;
_diffrn_measurement_method
;
 Data collection strategy APEX 2 / COSMO
 with chi = 0 deg, phi +/- 10 deg
;
_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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0252
_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       5
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            2573
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         4.10
_exptl_absorpt_coefficient_mu    3.089
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 BRUKER AXS SMART APEX 2 Vers. 3.0-2009
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             236
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.437
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.39(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         424
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0325
_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/[σ²(Fo²)+(0.0528P)²+0.1621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                392
_reflns_number_total             424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01940g2.cif
_cod_data_source_block           she_sbs
_cod_depositor_comments
'Adding full bibliography for 7032014--7032016.cif.'
_cod_original_sg_symbol_H-M      P31c
_cod_database_code               7032016
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sb1 Sb 0.6667 0.3333 0.2779 0.0271(3) Uani 1 3 d S
S1 S 0.6667 0.3333 0.6537(10) 0.0414(9) Uani 1 3 d S
C1 C 0.4300(17) 0.1496(15) 0.157(3) 0.070(4) Uani 1 1 d .
H1A H 0.4198 0.1752 0.0078 0.084 Uiso 1 1 d R
H1B H 0.4210 0.0382 0.1620 0.084 Uiso 1 1 d R
C2 C 0.2906(8) 0.147(4) 0.286(5) 0.050(3) Uani 1 1 d .
H2A H 0.3112 0.1398 0.4359 0.075 Uiso 1 1 d R
H2B H 0.1838 0.0495 0.2451 0.075 Uiso 1 1 d R
H2C H 0.2866 0.2493 0.2589 0.075 Uiso 1 1 d R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sb1 0.0193(3) 0.0193(3) 0.0428(7) 0.000 0.000 0.00966(14)
S1 0.0370(13) 0.0370(13) 0.050(3) 0.000 0.000 0.0185(7)
C1 0.068(8) 0.044(6) 0.094(13) -0.009(6) -0.015(7) 0.025(6)
C2 0.017(3) 0.056(11) 0.068(8) -0.008(8) -0.009(13) 0.013(10)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 Sb1 C1 107.8(5) . 2_655
C1 Sb1 C1 107.8(5) . 3_665
C1 Sb1 C1 107.8(5) 2_655 3_665
C1 Sb1 S1 111.1(5) . .
C1 Sb1 S1 111.1(5) 2_655 .
C1 Sb1 S1 111.1(5) 3_665 .
C2 C1 Sb1 110.2(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb1 C1 2.130(13) .
Sb1 C1 2.130(13) 2_655
Sb1 C1 2.130(13) 3_665
Sb1 S1 2.381(7) .
C1 C2 1.51(3) .
