#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:37:48 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179928 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/23/7022382.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_7022382
loop_
_publ_author_name
'Preda, Ana Maria'
'Raţ, Ciprian I'
'Silvestru, Cristian'
'Breunig, Hans J.'
'Lang, Heinrich'
'Rüffer, Tobias'
'Mehring, Michael'
_publ_section_title
;
 Organoantimony(III) compounds containing (imino)aryl ligands of the type
 2-(RN=CH)C6H4 (R = 2',4',6'-Me3C6H2, 2',6'-(i)Pr2C6H3): bromides and
 chalcogenides.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1144
_journal_page_last               1158
_journal_paper_doi               10.1039/c2dt32494f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C32 H32 N2 S2 Sb2, C Cl2'
_chemical_formula_sum            'C33 H32 Cl2 N2 S2 Sb2'
_chemical_formula_weight         835.13
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.849(2)
_cell_angle_beta                 102.661(2)
_cell_angle_gamma                96.506(2)
_cell_formula_units_Z            1
_cell_length_a                   8.5344(11)
_cell_length_b                   9.2918(12)
_cell_length_c                   11.0273(14)
_cell_measurement_reflns_used    4032
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      26.56
_cell_measurement_theta_min      2.24
_cell_volume                     833.18(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8060
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    1.932
_exptl_absorpt_correction_T_max  0.5857
_exptl_absorpt_correction_T_min  0.4768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker, 2001.'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0262
_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)+(0.0285P)²+0.2688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0641
_reflns_number_gt                2758
_reflns_number_total             2922
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32494f.txt
_cod_data_source_block           539r
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7022382
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_group
C1 C 0.5506(4) 0.0356(3) 0.2844(3) 0.0360(7) Uani 1 1 d . .
C2 C 0.5441(4) 0.1506(3) 0.3809(3) 0.0379(7) Uani 1 1 d . .
C3 C 0.6459(4) 0.1682(4) 0.5004(3) 0.0495(8) Uani 1 1 d . .
H3 H 0.6390 0.2438 0.5639 0.059 Uiso 1 1 calc R .
C4 C 0.7579(4) 0.0737(4) 0.5255(3) 0.0552(9) Uani 1 1 d . .
H4 H 0.8269 0.0860 0.6055 0.066 Uiso 1 1 calc R .
C5 C 0.7666(4) -0.0391(4) 0.4311(3) 0.0512(8) Uani 1 1 d . .
H5 H 0.8423 -0.1024 0.4475 0.061 Uiso 1 1 calc R .
C6 C 0.6635(4) -0.0584(4) 0.3121(3) 0.0442(7) Uani 1 1 d . .
H6 H 0.6699 -0.1356 0.2497 0.053 Uiso 1 1 calc R .
C7 C 0.4289(4) 0.2523(3) 0.3546(3) 0.0402(7) Uani 1 1 d . .
H7 H 0.4247 0.3289 0.4184 0.048 Uiso 1 1 calc R .
C8 C 0.2281(4) 0.3448(3) 0.2197(3) 0.0367(7) Uani 1 1 d . .
C9 C 0.2923(4) 0.4849(3) 0.2084(3) 0.0418(7) Uani 1 1 d . .
C10 C 0.1833(5) 0.5833(4) 0.1802(3) 0.0499(8) Uani 1 1 d . .
H10 H 0.2240 0.6780 0.1730 0.060 Uiso 1 1 calc R .
C11 C 0.0179(4) 0.5457(4) 0.1627(3) 0.0513(9) Uani 1 1 d . .
C12 C -0.0403(4) 0.4055(4) 0.1716(3) 0.0503(8) Uani 1 1 d . .
H12 H -0.1519 0.3789 0.1584 0.060 Uiso 1 1 calc R .
C13 C 0.0602(4) 0.3000(4) 0.1995(3) 0.0427(7) Uani 1 1 d . .
C14 C 0.4698(4) 0.5311(4) 0.2216(4) 0.0566(9) Uani 1 1 d . .
H14A H 0.5218 0.5697 0.3088 0.085 Uiso 1 1 calc R .
H14B H 0.4844 0.6057 0.1721 0.085 Uiso 1 1 calc R .
H14C H 0.5172 0.4475 0.1924 0.085 Uiso 1 1 calc R .
C15 C -0.0947(5) 0.6570(5) 0.1350(4) 0.0735(12) Uani 1 1 d . .
H15A H -0.1985 0.6069 0.0847 0.110 Uiso 1 1 calc R .
H15B H -0.0492 0.7247 0.0898 0.110 Uiso 1 1 calc R .
H15C H -0.1078 0.7101 0.2131 0.110 Uiso 1 1 calc R .
C16 C -0.0074(4) 0.1483(4) 0.2109(4) 0.0619(10) Uani 1 1 d . .
H16A H -0.1240 0.1359 0.1876 0.093 Uiso 1 1 calc R .
H16B H 0.0284 0.1348 0.2966 0.093 Uiso 1 1 calc R .
H16C H 0.0299 0.0768 0.1557 0.093 Uiso 1 1 calc R .
N1 N 0.3342(3) 0.2383(3) 0.2464(2) 0.0364(6) Uani 1 1 d . .
S1 S 0.50301(12) -0.18659(9) -0.00871(8) 0.0499(2) Uani 1 1 d . .
Sb1 Sb 0.37252(2) 0.00566(2) 0.106353(18) 0.03959(9) Uani 1 1 d . .
Cl1A Cl 0.8829(7) 0.6001(6) 0.4612(6) 0.1042(17) Uani 0.50 1 d P 1
Cl1 Cl 0.8371(7) 0.5320(7) 0.4606(7) 0.1068(19) Uani 0.50 1 d P 2
C17 C 0.9443(12) 0.4367(10) 0.4986(8) 0.071(2) Uani 0.50 1 d P .
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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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
C6 C1 C2 117.9(3) . .
C6 C1 Sb1 124.0(2) . .
C2 C1 Sb1 117.9(2) . .
C3 C2 C1 120.8(3) . .
C3 C2 C7 119.9(3) . .
C1 C2 C7 119.4(3) . .
C4 C3 C2 120.2(3) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C5 C4 C3 119.6(3) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C4 C5 C6 120.4(3) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C5 C6 C1 121.1(3) . .
C5 C6 H6 119.5 . .
C1 C6 H6 119.5 . .
N1 C7 C2 121.1(3) . .
N1 C7 H7 119.5 . .
C2 C7 H7 119.5 . .
C9 C8 C13 122.2(3) . .
C9 C8 N1 119.8(3) . .
C13 C8 N1 118.0(3) . .
C8 C9 C10 117.4(3) . .
C8 C9 C14 122.7(3) . .
C10 C9 C14 119.9(3) . .
C11 C10 C9 122.6(3) . .
C11 C10 H10 118.7 . .
C9 C10 H10 118.7 . .
C12 C11 C10 118.0(3) . .
C12 C11 C15 121.4(4) . .
C10 C11 C15 120.6(4) . .
C11 C12 C13 123.1(3) . .
C11 C12 H12 118.4 . .
C13 C12 H12 118.4 . .
C12 C13 C8 116.7(3) . .
C12 C13 C16 121.7(3) . .
C8 C13 C16 121.6(3) . .
C9 C14 H14A 109.5 . .
C9 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C9 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C11 C15 H15A 109.5 . .
C11 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C11 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C13 C16 H16A 109.5 . .
C13 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C13 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C7 N1 C8 120.4(3) . .
C7 N1 Sb1 109.00(19) . .
C8 N1 Sb1 130.60(18) . .
Sb1 S1 Sb1 91.31(3) 2_655 .
C1 Sb1 S1 100.15(8) . 2_655
C1 Sb1 S1 95.09(8) . .
S1 Sb1 S1 88.69(3) 2_655 .
C1 Sb1 N1 72.25(10) . .
S1 Sb1 N1 81.12(6) 2_655 .
S1 Sb1 N1 161.88(6) . .
C17 Cl1A C17 50.8(6) 2_766 .
C17 Cl1 C17 50.9(6) . 2_766
Cl1 C17 C17 79.7(8) . 2_766
Cl1 C17 Cl1A 151.7(7) . 2_766
C17 C17 Cl1A 72.0(7) 2_766 2_766
C17 C17 Cl1A 57.1(7) 2_766 .
Cl1A C17 Cl1A 129.2(6) 2_766 .
Cl1 C17 Cl1 129.1(6) . 2_766
C17 C17 Cl1 49.4(6) 2_766 2_766
Cl1A C17 Cl1 106.5(5) . 2_766
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.389(4) .
C1 C2 1.403(4) .
C1 Sb1 2.161(3) .
C2 C3 1.385(4) .
C2 C7 1.453(4) .
C3 C4 1.381(5) .
C3 H3 0.9300 .
C4 C5 1.380(5) .
C4 H4 0.9300 .
C5 C6 1.383(5) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 N1 1.264(4) .
C7 H7 0.9300 .
C8 C9 1.388(4) .
C8 C13 1.405(4) .
C8 N1 1.436(4) .
C9 C10 1.396(5) .
C9 C14 1.496(5) .
C10 C11 1.379(5) .
C10 H10 0.9300 .
C11 C12 1.366(5) .
C11 C15 1.509(5) .
C12 C13 1.399(5) .
C12 H12 0.9300 .
C13 C16 1.496(5) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
N1 Sb1 2.553(2) .
S1 Sb1 2.4016(9) 2_655
S1 Sb1 2.5326(9) .
Sb1 S1 2.4016(9) 2_655
Cl1A C17 1.537(12) 2_766
Cl1A C17 1.741(10) .
Cl1 C17 1.388(12) .
Cl1 C17 1.799(11) 2_766
C17 C17 1.419(17) 2_766
C17 Cl1A 1.537(12) 2_766
C17 Cl1 1.799(11) 2_766
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 -0.8(4) . .
Sb1 C1 C2 C3 174.6(2) . .
C6 C1 C2 C7 179.1(3) . .
Sb1 C1 C2 C7 -5.4(4) . .
C1 C2 C3 C4 1.1(5) . .
C7 C2 C3 C4 -178.8(3) . .
C2 C3 C4 C5 -0.5(5) . .
C3 C4 C5 C6 -0.4(5) . .
C4 C5 C6 C1 0.8(5) . .
C2 C1 C6 C5 -0.2(5) . .
Sb1 C1 C6 C5 -175.3(2) . .
C3 C2 C7 N1 -179.8(3) . .
C1 C2 C7 N1 0.3(5) . .
C13 C8 C9 C10 2.3(4) . .
N1 C8 C9 C10 179.0(3) . .
C13 C8 C9 C14 -176.1(3) . .
N1 C8 C9 C14 0.6(5) . .
C8 C9 C10 C11 -0.6(5) . .
C14 C9 C10 C11 177.8(3) . .
C9 C10 C11 C12 -1.0(5) . .
C9 C10 C11 C15 178.7(3) . .
C10 C11 C12 C13 1.0(5) . .
C15 C11 C12 C13 -178.7(3) . .
C11 C12 C13 C8 0.5(5) . .
C11 C12 C13 C16 178.8(3) . .
C9 C8 C13 C12 -2.2(4) . .
N1 C8 C13 C12 -179.0(3) . .
C9 C8 C13 C16 179.5(3) . .
N1 C8 C13 C16 2.7(4) . .
C2 C7 N1 C8 -176.2(3) . .
C2 C7 N1 Sb1 3.9(3) . .
C9 C8 N1 C7 71.4(4) . .
C13 C8 N1 C7 -111.8(3) . .
C9 C8 N1 Sb1 -108.7(3) . .
C13 C8 N1 Sb1 68.2(3) . .
C6 C1 Sb1 S1 -102.5(2) . 2_655
C2 C1 Sb1 S1 82.3(2) . 2_655
C6 C1 Sb1 S1 -13.0(3) . .
C2 C1 Sb1 S1 171.9(2) . .
C6 C1 Sb1 N1 -179.7(3) . .
C2 C1 Sb1 N1 5.1(2) . .
Sb1 S1 Sb1 C1 -100.07(8) 2_655 .
Sb1 S1 Sb1 S1 0.0 2_655 2_655
Sb1 S1 Sb1 N1 -55.47(19) 2_655 .
C7 N1 Sb1 C1 -4.8(2) . .
C8 N1 Sb1 C1 175.2(3) . .
C7 N1 Sb1 S1 -108.6(2) . 2_655
C8 N1 Sb1 S1 71.5(2) . 2_655
C7 N1 Sb1 S1 -52.1(3) . .
C8 N1 Sb1 S1 127.9(2) . .
C17 Cl1 C17 Cl1A -1.7(13) 2_766 2_766
C17 Cl1 C17 Cl1A 1.9(14) 2_766 .
C17 Cl1 C17 Cl1 0.0 2_766 2_766
C17 Cl1A C17 Cl1 -177.8(17) 2_766 .
C17 Cl1A C17 Cl1A 0.000(1) 2_766 2_766
C17 Cl1A C17 Cl1 0.7(5) 2_766 2_766
