#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:01:52 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179876 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/72/7017242.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_7017242
loop_
_publ_author_name
'Fontenot, Sean A.'
'Cangelosi, Virginia M.'
'Pitt, Melanie A. W.'
'Sather, Aaron C.'
'Zakharov, Lev N.'
'Berryman, Orion B.'
'Johnson, Darren W.'
_publ_section_title
;
 Design, synthesis and characterization of self-assembled As(2)L(3) and
 Sb(2)L(3) cryptands.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12125
_journal_page_last               12131
_journal_paper_doi               10.1039/c1dt10817d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C36.33 H30.33 As2 Cl S6'
_chemical_formula_weight         844.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXLTL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   21.3256(7)
_cell_length_b                   21.3256(7)
_cell_length_c                   41.358(3)
_cell_measurement_reflns_used    8087
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      2.26
_cell_volume                     16288.9(14)
_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      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector Bruker Apex'
_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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0127
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            58788
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    2.293
_exptl_absorpt_correction_T_max  0.6830
_exptl_absorpt_correction_T_min  0.4924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7692
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.145
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0385
_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)+(0.0597P)²+29.1844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1081
_reflns_number_gt                3478
_reflns_number_total             3969
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10817d.txt
_cod_data_source_block           g36
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        16288.8(13)
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7017242
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'
'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'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'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'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-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'
'-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'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-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'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
As1 As 0.117472(15) 0.582828(14) 0.067699(8) 0.04870(12) Uani 1 1 d .
S1 S 0.22052(4) 0.62369(4) 0.04013(3) 0.0741(3) Uani 1 1 d .
S2 S -0.11091(4) 0.82647(5) 0.05467(2) 0.0714(3) Uani 1 1 d .
S3 S 0.06335(4) 0.46834(4) 0.04920(2) 0.0553(2) Uani 1 1 d .
C1 C 0.20710(18) 0.67141(18) 0.00634(10) 0.0679(9) Uani 1 1 d .
H1A H 0.2547 0.7040 -0.0037 0.082 Uiso 1 1 calc R
H1B H 0.1765 0.6354 -0.0102 0.082 Uiso 1 1 calc R
C2 C 0.17273(15) 0.71486(15) 0.01555(7) 0.0506(6) Uani 1 1 d .
C3 C 0.21265(14) 0.77976(15) 0.03330(7) 0.0485(6) Uani 1 1 d .
H3A H 0.2611 0.7949 0.0394 0.058 Uiso 1 1 calc R
C4 C 0.18295(14) 0.82075(14) 0.04171(6) 0.0444(6) Uani 1 1 d .
H4A H 0.2109 0.8641 0.0537 0.053 Uiso 1 1 calc R
C5 C 0.11078(13) 0.79986(14) 0.03291(6) 0.0425(5) Uani 1 1 d .
C6 C 0.06993(14) 0.73424(14) 0.01551(7) 0.0474(6) Uani 1 1 d .
C7 C 0.10260(16) 0.69330(15) 0.00734(7) 0.0532(7) Uani 1 1 d .
H7A H 0.0752 0.6493 -0.0042 0.064 Uiso 1 1 calc R
C8 C -0.00216(16) 0.71309(17) 0.00646(8) 0.0571(7) Uani 1 1 d .
H8A H -0.0306 0.6687 -0.0047 0.069 Uiso 1 1 calc R
C9 C -0.03080(16) 0.75565(18) 0.01356(8) 0.0613(8) Uani 1 1 d .
H9A H -0.0791 0.7405 0.0073 0.074 Uiso 1 1 calc R
C10 C 0.00951(16) 0.82175(17) 0.03005(7) 0.0540(7) Uani 1 1 d .
C11 C 0.07881(15) 0.84253(15) 0.04021(7) 0.0474(6) Uani 1 1 d .
H11A H 0.1054 0.8860 0.0522 0.057 Uiso 1 1 calc R
C12 C -0.02137(18) 0.8706(2) 0.03562(9) 0.0684(9) Uani 1 1 d .
H12A H -0.0247 0.8909 0.0146 0.082 Uiso 1 1 calc R
H12B H 0.0126 0.9116 0.0494 0.082 Uiso 1 1 calc R
C13 C -0.01952(17) 0.43085(15) 0.07329(8) 0.0560(7) Uani 1 1 d .
H13A H -0.0532 0.3810 0.0657 0.067 Uiso 1 1 calc R
H13B H -0.0074 0.4277 0.0961 0.067 Uiso 1 1 calc R
C14 C -0.05777(15) 0.47429(14) 0.07180(7) 0.0519(6) Uani 1 1 d .
C15 C -0.07518(16) 0.49303(16) 0.04121(7) 0.0550(7) Uani 1 1 d .
H15A H -0.0610 0.4796 0.0218 0.066 Uiso 1 1 calc R
C16 C -0.11198(16) 0.53007(16) 0.03971(7) 0.0542(7) Uani 1 1 d .
H16A H -0.1235 0.5420 0.0193 0.065 Uiso 1 1 calc R
C17 C -0.07711(15) 0.49475(15) 0.09943(7) 0.0527(7) Uani 1 1 d .
H17A H -0.0647 0.4831 0.1197 0.063 Uiso 1 1 calc R
C18 C -0.11594(15) 0.53373(14) 0.09854(6) 0.0491(6) Uani 1 1 d .
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'
As As 0.0499 2.0058 '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
S1 As1 S2 94.21(4) . 16_454
S1 As1 S3 96.93(3) . .
S2 As1 S3 93.01(3) 16_454 .
C1 S1 As1 102.11(11) . .
C12 S2 As1 98.42(11) . 16_454
C13 S3 As1 98.53(10) . .
C2 C1 S1 114.3(3) . .
C7 C2 C3 118.6(3) . .
C7 C2 C1 121.5(3) . .
C3 C2 C1 119.9(3) . .
C4 C3 C2 121.1(2) . .
C3 C4 C5 121.0(2) . .
C11 C5 C4 122.6(2) . .
C11 C5 C6 119.1(2) . .
C4 C5 C6 118.3(2) . .
C7 C6 C8 122.3(3) . .
C7 C6 C5 119.0(2) . .
C8 C6 C5 118.7(3) . .
C2 C7 C6 122.0(3) . .
C9 C8 C6 120.6(3) . .
C8 C9 C10 121.5(3) . .
C11 C10 C9 119.3(3) . .
C11 C10 C12 120.1(3) . .
C9 C10 C12 120.6(3) . .
C10 C11 C5 120.8(3) . .
C10 C12 S2 114.5(2) . .
C14 C13 S3 114.2(2) . .
C17 C14 C15 119.4(3) . .
C17 C14 C13 120.4(3) . .
C15 C14 C13 120.2(3) . .
C16 C15 C14 120.4(3) . .
C15 C16 C18 120.6(3) . 16_454
C14 C17 C18 121.3(3) . .
C16 C18 C18 120.3(4) 16_454 16_454
C16 C18 C17 121.7(3) 16_454 .
C18 C18 C17 118.0(3) 16_454 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
As1 S1 2.2302(9) .
As1 S2 2.2417(9) 16_454
As1 S3 2.2496(8) .
S1 C1 1.834(4) .
S2 C12 1.832(3) .
S2 As1 2.2417(9) 16_454
S3 C13 1.828(3) .
C1 C2 1.490(4) .
C2 C7 1.370(4) .
C2 C3 1.414(4) .
C3 C4 1.356(4) .
C4 C5 1.419(3) .
C5 C11 1.416(4) .
C5 C6 1.420(4) .
C6 C7 1.404(4) .
C6 C8 1.419(4) .
C8 C9 1.356(5) .
C9 C10 1.407(5) .
C10 C11 1.379(4) .
C10 C12 1.503(5) .
C13 C14 1.511(4) .
C14 C17 1.359(4) .
C14 C15 1.430(4) .
C15 C16 1.365(4) .
C16 C18 1.404(4) 16_454
C17 C18 1.438(4) .
C18 C16 1.404(4) 16_454
C18 C18 1.405(6) 16_454
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 As1 S1 C1 -165.75(12) 16_454 .
S3 As1 S1 C1 100.69(12) . .
S1 As1 S3 C13 176.46(11) . .
S2 As1 S3 C13 81.84(11) 16_454 .
As1 S1 C1 C2 41.3(2) . .
S1 C1 C2 C7 -107.6(3) . .
S1 C1 C2 C3 72.1(3) . .
C7 C2 C3 C4 -1.0(4) . .
C1 C2 C3 C4 179.3(3) . .
C2 C3 C4 C5 -0.1(4) . .
C3 C4 C5 C11 -177.6(2) . .
C3 C4 C5 C6 1.0(4) . .
C11 C5 C6 C7 177.8(2) . .
C4 C5 C6 C7 -0.8(4) . .
C11 C5 C6 C8 -1.0(4) . .
C4 C5 C6 C8 -179.7(2) . .
C3 C2 C7 C6 1.2(4) . .
C1 C2 C7 C6 -179.1(3) . .
C8 C6 C7 C2 178.6(3) . .
C5 C6 C7 C2 -0.3(4) . .
C7 C6 C8 C9 -177.1(3) . .
C5 C6 C8 C9 1.7(4) . .
C6 C8 C9 C10 -0.1(5) . .
C8 C9 C10 C11 -2.3(4) . .
C8 C9 C10 C12 175.7(3) . .
C9 C10 C11 C5 3.0(4) . .
C12 C10 C11 C5 -175.0(2) . .
C4 C5 C11 C10 177.3(2) . .
C6 C5 C11 C10 -1.3(4) . .
C11 C10 C12 S2 -129.5(3) . .
C9 C10 C12 S2 52.6(4) . .
As1 S2 C12 C10 55.9(3) 16_454 .
As1 S3 C13 C14 50.7(2) . .
S3 C13 C14 C17 -128.8(2) . .
S3 C13 C14 C15 52.4(3) . .
C17 C14 C15 C16 -1.1(4) . .
C13 C14 C15 C16 177.7(3) . .
C14 C15 C16 C18 0.4(4) . 16_454
C15 C14 C17 C18 1.2(4) . .
C13 C14 C17 C18 -177.6(2) . .
C14 C17 C18 C16 179.6(3) . 16_454
C14 C17 C18 C18 -0.5(3) . 16_454
