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#$Date: 2025-08-21 14:21:36 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/72/7017241.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_7017241
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            'C48 H36 As2 S6'
_chemical_formula_weight         954.97
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 107.0900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.093(2)
_cell_length_b                   13.5902(10)
_cell_length_c                   10.6951(8)
_cell_measurement_reflns_used    3553
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.37
_cell_measurement_theta_min      2.43
_cell_volume                     4319.8(5)
_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'
_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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19714
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    1.871
_exptl_absorpt_correction_T_max  0.8066
_exptl_absorpt_correction_T_min  0.7294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0418
_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)+(0.0406P)²+1.3454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                3603
_reflns_number_total             4719
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10817d.txt
_cod_data_source_block           sean6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        4319.7(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7017241
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
As1 As 0.177688(10) 0.24366(2) 1.19440(3) 0.04030(12) Uani 1 1 d
S1 S 0.23162(3) 0.34075(7) 1.16229(9) 0.0513(2) Uani 1 1 d
S2 S -0.18364(3) 0.29015(7) 0.10063(8) 0.0522(2) Uani 1 1 d
S3 S 0.21799(3) 0.10547(6) 1.24650(8) 0.0474(2) Uani 1 1 d
C1 C 0.19469(13) 0.4437(3) 1.0864(4) 0.0517(9) Uani 1 1 d
C2 C 0.15784(10) 0.4169(2) 0.9651(3) 0.0417(7) Uani 1 1 d
C3 C 0.16674(12) 0.3986(3) 0.8484(3) 0.0514(9) Uani 1 1 d
C4 C 0.13269(12) 0.3764(3) 0.7370(4) 0.0513(9) Uani 1 1 d
C5 C 0.08837(10) 0.3698(2) 0.7392(3) 0.0399(7) Uani 1 1 d
C6 C 0.07936(11) 0.3854(3) 0.8562(3) 0.0481(8) Uani 1 1 d
C7 C 0.11379(11) 0.4098(3) 0.9676(3) 0.0472(8) Uani 1 1 d
C8 C 0.05264(10) 0.3462(2) 0.6220(3) 0.0444(8) Uani 1 1 d
C9 C 0.02231(10) 0.3269(3) 0.5272(3) 0.0453(8) Uani 1 1 d
C10 C -0.01538(10) 0.3036(2) 0.4155(3) 0.0409(7) Uani 1 1 d
C11 C -0.03022(12) 0.2081(3) 0.3914(3) 0.0480(8) Uani 1 1 d
C12 C -0.06704(12) 0.1860(3) 0.2878(3) 0.0482(8) Uani 1 1 d
C13 C -0.09006(11) 0.2587(2) 0.2042(3) 0.0417(8) Uani 1 1 d
C14 C -0.07526(11) 0.3541(3) 0.2277(3) 0.0470(8) Uani 1 1 d
C15 C -0.03829(11) 0.3771(3) 0.3311(3) 0.0470(8) Uani 1 1 d
C16 C -0.13101(12) 0.2326(3) 0.0921(4) 0.0528(9) Uani 1 1 d
C17 C 0.20589(12) 0.0522(3) 1.0820(4) 0.0494(9) Uani 1 1 d
C18 C 0.15666(10) 0.0552(2) 1.0050(3) 0.0406(7) Uani 1 1 d
C19 C 0.12510(11) 0.0039(3) 1.0456(3) 0.0505(9) Uani 1 1 d
C20 C 0.08014(12) 0.0060(3) 0.9746(4) 0.0517(9) Uani 1 1 d
C21 C 0.06577(10) 0.0613(2) 0.8600(3) 0.0419(7) Uani 1 1 d
C22 C 0.09728(11) 0.1140(2) 0.8213(3) 0.0443(8) Uani 1 1 d
C23 C 0.14215(11) 0.1114(3) 0.8930(3) 0.0450(8) Uani 1 1 d
C24 C 0.01904(10) 0.0616(2) 0.7832(3) 0.0473(8) Uani 1 1 d
H1A H 0.1798(11) 0.472(3) 1.149(3) 0.063(11) Uiso 1 1 d
H1B H 0.2130(13) 0.489(3) 1.070(4) 0.073(13) Uiso 1 1 d
H3 H 0.1967(12) 0.402(2) 0.847(3) 0.061(11) Uiso 1 1 d
H4 H 0.1386(11) 0.367(2) 0.663(3) 0.054(10) Uiso 1 1 d
H6 H 0.0493(12) 0.381(3) 0.860(3) 0.072(12) Uiso 1 1 d
H7 H 0.1072(10) 0.419(2) 1.041(3) 0.047(10) Uiso 1 1 d
H11 H -0.0163(11) 0.159(2) 0.444(3) 0.056(10) Uiso 1 1 d
H12 H -0.0762(11) 0.117(2) 0.277(3) 0.053(10) Uiso 1 1 d
H14 H -0.0892(10) 0.406(2) 0.169(3) 0.049(9) Uiso 1 1 d
H15 H -0.0304(10) 0.441(2) 0.353(3) 0.046(9) Uiso 1 1 d
H16A H -0.1350(12) 0.160(3) 0.086(4) 0.073(12) Uiso 1 1 d
H16B H -0.1274(11) 0.260(2) 0.013(3) 0.051(10) Uiso 1 1 d
H17A H 0.2223(12) 0.088(3) 1.035(3) 0.058(11) Uiso 1 1 d
H17B H 0.2158(11) -0.011(3) 1.100(3) 0.053(10) Uiso 1 1 d
H19 H 0.1335(10) -0.031(2) 1.118(3) 0.049(10) Uiso 1 1 d
H20 H 0.0608(10) -0.030(2) 1.003(3) 0.046(9) Uiso 1 1 d
H22 H 0.0871(9) 0.154(2) 0.746(3) 0.040(8) Uiso 1 1 d
H23 H 0.1622(10) 0.143(2) 0.866(3) 0.042(9) Uiso 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'
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
S3 As1 S2 96.56(3) . 2_556
S3 As1 S1 98.23(3) . .
S2 As1 S1 97.70(4) 2_556 .
C1 S1 As1 96.74(14) . .
C16 S2 As1 96.32(13) . 2_556
C17 S3 As1 98.64(13) . .
C2 C1 S1 114.6(3) . .
C2 C1 H1A 106.6(19) . .
S1 C1 H1A 111(2) . .
C2 C1 H1B 111(2) . .
S1 C1 H1B 105(3) . .
H1A C1 H1B 108(3) . .
C3 C2 C7 118.0(3) . .
C3 C2 C1 121.4(3) . .
C7 C2 C1 120.6(3) . .
C4 C3 C2 121.0(3) . .
C4 C3 H3 121(2) . .
C2 C3 H3 118(2) . .
C3 C4 C5 121.0(3) . .
C3 C4 H4 120(2) . .
C5 C4 H4 119(2) . .
C6 C5 C4 118.3(3) . .
C6 C5 C8 120.9(3) . .
C4 C5 C8 120.9(3) . .
C5 C6 C7 120.4(3) . .
C5 C6 H6 120(2) . .
C7 C6 H6 120(2) . .
C2 C7 C6 121.3(3) . .
C2 C7 H7 120(2) . .
C6 C7 H7 119(2) . .
C9 C8 C5 178.1(4) . .
C8 C9 C10 178.0(4) . .
C11 C10 C15 118.4(3) . .
C11 C10 C9 120.6(3) . .
C15 C10 C9 121.0(3) . .
C12 C11 C10 120.7(3) . .
C12 C11 H11 119(2) . .
C10 C11 H11 120(2) . .
C11 C12 C13 121.1(3) . .
C11 C12 H12 117.0(19) . .
C13 C12 H12 121.9(19) . .
C14 C13 C12 118.3(3) . .
C14 C13 C16 121.7(3) . .
C12 C13 C16 120.0(3) . .
C13 C14 C15 121.1(3) . .
C13 C14 H14 120.8(19) . .
C15 C14 H14 118.0(19) . .
C14 C15 C10 120.3(3) . .
C14 C15 H15 121(2) . .
C10 C15 H15 118.0(19) . .
C13 C16 S2 114.5(3) . .
C13 C16 H16A 110(2) . .
S2 C16 H16A 109(2) . .
C13 C16 H16B 109(2) . .
S2 C16 H16B 103(2) . .
H16A C16 H16B 112(3) . .
C18 C17 S3 113.7(2) . .
C18 C17 H17A 108(2) . .
S3 C17 H17A 108(2) . .
C18 C17 H17B 111(2) . .
S3 C17 H17B 102(2) . .
H17A C17 H17B 114(3) . .
C19 C18 C23 118.3(3) . .
C19 C18 C17 121.1(3) . .
C23 C18 C17 120.6(3) . .
C18 C19 C20 121.1(3) . .
C18 C19 H19 120(2) . .
C20 C19 H19 119(2) . .
C19 C20 C21 120.4(3) . .
C19 C20 H20 118(2) . .
C21 C20 H20 121(2) . .
C22 C21 C20 118.3(3) . .
C22 C21 C24 121.0(3) . .
C20 C21 C24 120.7(3) . .
C21 C22 C23 120.9(3) . .
C21 C22 H22 117.9(18) . .
C23 C22 H22 121.2(18) . .
C18 C23 C22 121.0(3) . .
C18 C23 H23 118(2) . .
C22 C23 H23 120(2) . .
C24 C24 C21 178.2(5) 2_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
As1 S3 2.2355(9) .
As1 S2 2.2362(9) 2_556
As1 S1 2.2381(9) .
S1 C1 1.840(4) .
S2 C16 1.840(4) .
S2 As1 2.2362(9) 2_556
S3 C17 1.836(4) .
C1 C2 1.502(4) .
C1 H1A 1.00(4) .
C1 H1B 0.89(4) .
C2 C3 1.378(5) .
C2 C7 1.381(4) .
C3 C4 1.374(5) .
C3 H3 0.94(3) .
C4 C5 1.388(4) .
C4 H4 0.88(3) .
C5 C6 1.377(5) .
C5 C8 1.446(4) .
C6 C7 1.388(5) .
C6 H6 0.95(4) .
C7 H7 0.87(3) .
C8 C9 1.193(4) .
C9 C10 1.442(4) .
C10 C11 1.376(5) .
C10 C15 1.394(4) .
C11 C12 1.373(5) .
C11 H11 0.90(3) .
C12 C13 1.382(5) .
C12 H12 0.97(3) .
C13 C14 1.374(4) .
C13 C16 1.513(5) .
C14 C15 1.377(5) .
C14 H14 0.95(3) .
C15 H15 0.91(3) .
C16 H16A 0.99(4) .
C16 H16B 0.96(3) .
C17 C18 1.510(4) .
C17 H17A 0.95(3) .
C17 H17B 0.91(3) .
C18 C19 1.374(5) .
C18 C23 1.379(4) .
C19 C20 1.381(5) .
C19 H19 0.89(3) .
C20 C21 1.394(5) .
C20 H20 0.90(3) .
C21 C22 1.372(5) .
C21 C24 1.444(4) .
C22 C23 1.381(4) .
C22 H22 0.95(3) .
C23 H23 0.87(3) .
C24 C24 1.188(6) 2_556
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168347716
