#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:07:09 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180026 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/20/7032014.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_7032014
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_moiety         'C6 H15 Sb Se'
_chemical_formula_sum            'C6 H15 Sb Se'
_chemical_formula_weight         287.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m 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                   9.2201(11)
_cell_length_b                   9.2201(11)
_cell_length_c                   6.5289(8)
_cell_measurement_reflns_used    8830
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      31.89
_cell_measurement_theta_min      2.55
_cell_volume                     480.66(10)
_computing_cell_refinement       'BRUKER D8 KAPPA APEX 2 Vers. 3.0-2009'
_computing_data_collection       'BRUKER D8 KAPPA APEX 2 Vers. 3.0-2009'
_computing_data_reduction        'BRUKER D8 KAPPA 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 D8 KAPPA APEX 2 Vers. 3.0-2009'
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type
; 
 Bruker D8 KAPPA series II with APEX II area detector system
;
_diffrn_measurement_method
;
 Data collection strategy APEX 2/COSMO
;
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0103
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9591
_diffrn_reflns_theta_full        32.05
_diffrn_reflns_theta_max         32.05
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    6.578
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.30
_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            'pale yellow'
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.125
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.622(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         596
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0195
_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)+(0.0289P)²+0.3913P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0495
_reflns_number_gt                589
_reflns_number_total             596
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01940g2.cif
_cod_data_source_block           she_270m
_cod_depositor_comments
'Adding full bibliography for 7032014--7032016.cif.'
_cod_original_sg_symbol_H-M      P63mc
_cod_database_code               7032014
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.3333 0.6667 0.07071(5) 0.01165(9) Uani 1 6 d S . .
Se1 Se 0.3333 0.6667 0.43926(12) 0.01805(14) Uani 1 6 d S . .
C1 C 0.2737(6) 0.4281(6) -0.0534(7) 0.0165(7) Uani 0.50 1 d P . .
H1A H 0.3732 0.4190 -0.0495 0.020 Uiso 0.50 1 d PR . .
H1B H 0.2426 0.4242 -0.1948 0.020 Uiso 0.50 1 d PR . .
C2 C 0.1432(2) 0.2863(5) 0.0526(8) 0.0327(9) Uani 1 2 d S . .
H2A H 0.0599 0.1861 -0.0125 0.049 Uiso 0.25 1 d PR A 1
H2B H 0.2502 0.2933 0.0461 0.049 Uiso 0.25 1 d PR A 1
H2C H 0.1128 0.2877 0.1934 0.049 Uiso 0.25 1 d PR A 1
H2D H 0.1251 0.1861 -0.0125 0.049 Uiso 0.25 1 d PR A 2
H2E H 0.1738 0.2877 0.1934 0.049 Uiso 0.25 1 d PR A 2
H2F H 0.0419 0.2933 0.0461 0.049 Uiso 0.25 1 d PR A 2
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 0.01155(10) 0.01155(10) 0.01186(15) 0.000 0.000 0.00578(5)
Se1 0.0210(2) 0.0210(2) 0.0122(3) 0.000 0.000 0.01050(11)
C1 0.019(2) 0.0143(19) 0.017(2) -0.0015(16) 0.0019(16) 0.0089(17)
C2 0.0508(19) 0.0128(12) 0.0219(18) 0.0020(17) 0.0010(8) 0.0064(6)
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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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 29.8(3) 3_565 9_565
C1 Sb1 C1 79.9(3) 3_565 8
C1 Sb1 C1 106.58(14) 9_565 8
C1 Sb1 C1 106.58(14) 3_565 2_665
C1 Sb1 C1 79.9(3) 9_565 2_665
C1 Sb1 C1 127.9(3) 8 2_665
C1 Sb1 C1 127.9(3) 3_565 7_665
C1 Sb1 C1 106.58(14) 9_565 7_665
C1 Sb1 C1 106.58(14) 8 7_665
C1 Sb1 C1 29.8(3) 2_665 7_665
C1 Sb1 C1 106.58(14) 3_565 .
C1 Sb1 C1 127.9(3) 9_565 .
C1 Sb1 C1 29.8(3) 8 .
C1 Sb1 C1 106.58(14) 2_665 .
C1 Sb1 C1 79.9(3) 7_665 .
C1 Sb1 Se1 112.23(13) 3_565 .
C1 Sb1 Se1 112.23(13) 9_565 .
C1 Sb1 Se1 112.23(13) 8 .
C1 Sb1 Se1 112.23(13) 2_665 .
C1 Sb1 Se1 112.23(13) 7_665 .
C1 Sb1 Se1 112.23(13) . .
C1 C1 C2 67.5(2) 8 .
C1 C1 Sb1 75.12(13) 8 .
C2 C1 Sb1 114.9(3) . .
C1 C2 C1 45.0(4) 8 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb1 C1 2.142(4) 3_565
Sb1 C1 2.142(4) 9_565
Sb1 C1 2.142(4) 8
Sb1 C1 2.142(4) 2_665
Sb1 C1 2.142(4) 7_665
Sb1 C1 2.142(4) .
Sb1 Se1 2.4062(8) .
C1 C1 1.100(10) 8
C1 C2 1.436(6) .
C2 C1 1.436(6) 8
