#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/87/1518743.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_1518743
loop_
_publ_author_name
'Collins, Mary S.'
'Choi, Robert Y.'
'Zakharov, Lev N.'
'Watson, Lori A.'
'Hay, Benjamin P.'
'Johnson, Darren W.'
_publ_section_title
;
 Self-assembled trinuclear arsenic and antimony macrobicycles
;
_journal_issue                   4
_journal_name_full               'Chem. Sci.'
_journal_page_first              2444
_journal_paper_doi               10.1039/C4SC04042B
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C30 H42 Cl3 S6 Sb3'
_chemical_formula_weight         1066.60
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_audit_update_record
;
2014-12-30 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   16.4580(6)
_cell_length_b                   16.4580(6)
_cell_length_c                   23.9449(8)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.34
_cell_measurement_theta_min      3.88
_cell_volume                     5616.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Triumph mirror'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            14133
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.719
_exptl_absorpt_correction_T_max  0.8990
_exptl_absorpt_correction_T_min  0.7020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3132
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.265
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         3020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0349P)²+14.1265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                2720
_reflns_number_total             3020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc04042b2.cif
_cod_data_source_block           mo_asr121_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

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

 Adding full bibliography for 1518738--1518743.cif.
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               1518743
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.759127(13) 0.263363(12) 0.078952(8) 0.01608(8) Uani 1 1 d .
S1 S 0.71674(5) 0.13826(5) 0.14468(3) 0.01730(14) Uani 1 1 d .
S2 S 0.71831(5) 0.13843(5) 0.01310(3) 0.02017(15) Uani 1 1 d .
Cl1 Cl 0.92797(5) 0.33509(5) 0.07814(3) 0.02412(16) Uani 1 1 d .
C1 C 0.72019(19) 0.18941(19) 0.21397(11) 0.0161(5) Uani 1 1 d .
H1A H 0.6776 0.1385 0.2395 0.019 Uiso 1 1 calc R
H1B H 0.7846 0.2170 0.2292 0.019 Uiso 1 1 calc R
C2 C 0.69245(19) 0.26373(19) 0.21310(10) 0.0134(5) Uani 1 1 d .
C3 C 0.59646(19) 0.23751(18) 0.21281(11) 0.0140(5) Uani 1 1 d .
C4 C 0.52119(19) 0.13479(19) 0.21607(12) 0.0179(5) Uani 1 1 d .
H4A H 0.5446 0.0961 0.1983 0.021 Uiso 1 1 calc R
H4B H 0.4651 0.1250 0.1952 0.021 Uiso 1 1 calc R
C5 C 0.4935(2) 0.1027(2) 0.27692(13) 0.0226(6) Uani 1 1 d .
H5A H 0.4448 0.0363 0.2775 0.034 Uiso 1 1 calc R
H5B H 0.4693 0.1402 0.2945 0.034 Uiso 1 1 calc R
H5C H 0.5486 0.1111 0.2975 0.034 Uiso 1 1 calc R
C6 C 0.7223(2) 0.1909(2) -0.05581(11) 0.0167(5) Uani 1 1 d .
H6A H 0.7869 0.2191 -0.0707 0.020 Uiso 1 1 calc R
H6B H 0.6804 0.1403 -0.0817 0.020 Uiso 1 1 calc R
C7 C 0.69388(19) 0.26500(19) -0.05495(11) 0.0140(5) Uani 1 1 d .
C8 C 0.59712(19) 0.23681(19) -0.05468(10) 0.0144(5) Uani 1 1 d .
C9 C 0.52409(19) 0.13334(19) -0.05696(12) 0.0179(5) Uani 1 1 d .
H9A H 0.4672 0.1230 -0.0368 0.021 Uiso 1 1 calc R
H9B H 0.5488 0.0971 -0.0375 0.021 Uiso 1 1 calc R
C10 C 0.4974(2) 0.0967(2) -0.11626(13) 0.0242(6) Uani 1 1 d .
H10A H 0.4501 0.0298 -0.1153 0.036 Uiso 1 1 calc R
H10B H 0.5532 0.1052 -0.1362 0.036 Uiso 1 1 calc R
H10C H 0.4717 0.1314 -0.1356 0.036 Uiso 1 1 calc R
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'
Cl Cl 0.1484 0.1585 '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
S1 Sb1 S2 81.92(2) .
S1 Sb1 Cl1 101.20(2) .
S2 Sb1 Cl1 100.01(3) .
C1 S1 Sb1 105.56(9) .
C6 S2 Sb1 104.86(9) .
C2 C1 S1 113.89(18) .
C2 C1 H1A 108.8 .
S1 C1 H1A 108.8 .
C2 C1 H1B 108.8 .
S1 C1 H1B 108.8 .
H1A C1 H1B 107.7 .
C3 C2 C3 120.5(3) 2_655
C3 C2 C1 119.5(2) 2_655
C3 C2 C1 119.9(2) .
C2 C3 C2 119.5(3) 3_665
C2 C3 C4 120.1(2) 3_665
C2 C3 C4 120.3(2) .
C3 C4 C5 111.6(2) .
C3 C4 H4A 109.3 .
C5 C4 H4A 109.3 .
C3 C4 H4B 109.3 .
C5 C4 H4B 109.3 .
H4A C4 H4B 108.0 .
C4 C5 H5A 109.5 .
C4 C5 H5B 109.5 .
H5A C5 H5B 109.5 .
C4 C5 H5C 109.5 .
H5A C5 H5C 109.5 .
H5B C5 H5C 109.5 .
C7 C6 S2 114.35(18) .
C7 C6 H6A 108.7 .
S2 C6 H6A 108.7 .
C7 C6 H6B 108.7 .
S2 C6 H6B 108.7 .
H6A C6 H6B 107.6 .
C8 C7 C8 121.1(3) 2_655
C8 C7 C6 119.7(2) 2_655
C8 C7 C6 119.1(2) .
C7 C8 C7 118.8(3) 3_665
C7 C8 C9 121.3(2) 3_665
C7 C8 C9 119.8(2) .
C8 C9 C10 112.9(2) .
C8 C9 H9A 109.0 .
C10 C9 H9A 109.0 .
C8 C9 H9B 109.0 .
C10 C9 H9B 109.0 .
H9A C9 H9B 107.8 .
C9 C10 H10A 109.5 .
C9 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
C9 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb1 S1 2.4014(7) .
Sb1 S2 2.4050(7) .
Sb1 Cl1 2.4156(7) .
S1 C1 1.848(3) .
S2 C6 1.848(3) .
C1 C2 1.505(4) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.407(4) 2_655
C2 C3 1.414(4) .
C3 C2 1.407(4) 3_665
C3 C4 1.518(4) .
C4 C5 1.539(4) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.510(4) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.404(4) 2_655
C7 C8 1.419(4) .
C8 C7 1.404(4) 3_665
C8 C9 1.517(4) .
C9 C10 1.519(4) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
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
S2 Sb1 S1 C1 -173.35(9) . .
Cl1 Sb1 S1 C1 87.98(9) . .
S1 Sb1 S2 C6 172.60(10) . .
Cl1 Sb1 S2 C6 -87.36(10) . .
Sb1 S1 C1 C2 33.0(2) . .
S1 C1 C2 C3 -99.0(3) . 2_655
S1 C1 C2 C3 81.2(3) . .
C3 C2 C3 C2 -0.9(5) 2_655 3_665
C1 C2 C3 C2 178.77(17) . 3_665
C3 C2 C3 C4 -176.90(18) 2_655 .
C1 C2 C3 C4 2.8(4) . .
C2 C3 C4 C5 -85.3(3) 3_665 .
C2 C3 C4 C5 90.6(3) . .
Sb1 S2 C6 C7 -33.0(2) . .
S2 C6 C7 C8 99.6(3) . 2_655
S2 C6 C7 C8 -80.6(3) . .
C8 C7 C8 C7 0.9(5) 2_655 3_665
C6 C7 C8 C7 -178.80(17) . 3_665
C8 C7 C8 C9 177.95(17) 2_655 .
C6 C7 C8 C9 -1.8(4) . .
C7 C8 C9 C10 87.9(3) 3_665 .
C7 C8 C9 C10 -89.1(3) . .
