#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/02/4000245.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_4000245
loop_
_publ_author_name
'Stephen Lee'
'Banglin Chen'
'Daniel C. Fredrickson'
'Francis J. DiSalvo'
'Emil Lobkovsky'
'Judith A. Adams'
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm020651p
_journal_year                    2003
_chemical_formula_sum            'C30 H27 I11.5 S6'
_chemical_formula_weight         2039.23
_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
_cell_angle_alpha                107.217(6)
_cell_angle_beta                 95.966(6)
_cell_angle_gamma                94.088(6)
_cell_formula_units_Z            2
_cell_length_a                   10.845(2)
_cell_length_b                   12.758(2)
_cell_length_c                   17.660(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2307.9(7)
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device_type  'Bruker 1K CCD area detector'
_diffrn_measurement_method       '0.3 deg. 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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0759
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18671
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    8.012
_exptl_absorpt_correction_T_max  0.6901
_exptl_absorpt_correction_T_min  0.1973
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.934
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flat rod'
_exptl_crystal_F_000             1825
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         9232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0702P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1431
_reflns_number_gt                6503
_reflns_number_total             9232
_reflns_threshold_expression     >2sigma(I)
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C30 H27 I11.50 S6'
_cod_database_code               4000245
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_assembly
_atom_site_disorder_group
I1 I 0.0000 0.0000 0.0000 0.0267(2) Uani 1 2 d S . .
I2 I 0.24958(7) 0.06696(6) 0.09158(4) 0.02700(18) Uani 1 1 d . . .
I3 I 0.00470(8) 0.18292(7) 0.23548(5) 0.0355(2) Uani 1 1 d . . .
I4 I -0.08448(7) 0.29645(6) 0.38112(5) 0.0309(2) Uani 1 1 d . . .
I5 I -0.17633(8) 0.41692(7) 0.53424(5) 0.0363(2) Uani 1 1 d . . .
I6 I -0.33851(7) 0.06727(6) 0.07587(4) 0.02549(18) Uani 1 1 d . . .
I7 I -0.40139(7) 0.18113(6) 0.22178(5) 0.03034(19) Uani 1 1 d . . .
I8 I 0.28480(9) 0.26330(7) 0.32856(5) 0.0379(2) Uani 1 1 d . . .
I9 I 0.51705(9) 0.33424(7) 0.41970(5) 0.0380(2) Uani 1 1 d . . .
I10 I 0.14160(8) 0.79275(7) 0.40066(5) 0.0388(2) Uani 1 1 d . . .
I11 I 0.12162(10) 0.98205(8) 0.35789(7) 0.0586(3) Uani 1 1 d . . .
I12 I -1.49615(9) -0.09828(9) -0.48374(6) 0.0595(3) Uani 1 1 d . . .
S1 S -0.2041(3) 0.5790(2) 0.36873(18) 0.0312(7) Uani 1 1 d . . .
S2 S -0.2305(3) 0.9454(2) 0.26845(19) 0.0329(7) Uani 1 1 d . . .
S3 S -0.1469(3) 0.6162(2) -0.13510(17) 0.0281(7) Uani 1 1 d . . .
S4 S -0.1463(3) 0.2435(2) -0.03943(18) 0.0301(7) Uani 1 1 d . . .
S5 S -0.5296(3) 0.4846(2) 0.25359(17) 0.0281(7) Uani 1 1 d . . .
S6 S -0.5388(3) 0.8530(2) 0.15271(18) 0.0289(7) Uani 1 1 d . . .
C1 C -0.2112(10) 0.6426(8) 0.2949(6) 0.021(2) Uani 1 1 d . . .
C2 C -0.2191(10) 0.7549(9) 0.3109(6) 0.023(2) Uani 1 1 d . . .
H2A H -0.2248 0.7983 0.3641 0.028 Uiso 1 1 calc R . .
C3 C -0.2189(9) 0.8056(8) 0.2518(6) 0.019(2) Uani 1 1 d . . .
C4 C -0.2091(10) 0.7421(8) 0.1710(6) 0.021(2) Uani 1 1 d . . .
C5 C -0.2037(10) 0.7878(8) 0.1094(7) 0.025(3) Uani 1 1 d . . .
H5A H -0.2101 0.8646 0.1203 0.030 Uiso 1 1 calc R . .
C6 C -0.1896(11) 0.7269(9) 0.0335(7) 0.028(3) Uani 1 1 d . . .
H6A H -0.1866 0.7623 -0.0067 0.034 Uiso 1 1 calc R . .
C7 C -0.1796(9) 0.6143(8) 0.0138(6) 0.021(2) Uani 1 1 d . . .
C8 C -0.1596(10) 0.5475(9) -0.0649(6) 0.020(2) Uani 1 1 d . . .
C9 C -0.1505(10) 0.4359(9) -0.0795(6) 0.025(3) Uani 1 1 d . . .
H9A H -0.1370 0.3932 -0.1314 0.030 Uiso 1 1 calc R . .
C10 C -0.1603(9) 0.3842(8) -0.0217(6) 0.021(2) Uani 1 1 d . . .
C11 C -0.1795(9) 0.4463(8) 0.0589(6) 0.018(2) Uani 1 1 d . . .
C12 C -0.1870(10) 0.3978(9) 0.1191(6) 0.024(2) Uani 1 1 d . . .
H12A H -0.1821 0.3208 0.1079 0.028 Uiso 1 1 calc R . .
C13 C -0.2015(10) 0.4601(8) 0.1944(6) 0.023(2) Uani 1 1 d . . .
H13A H -0.2087 0.4247 0.2343 0.028 Uiso 1 1 calc R . .
C14 C -0.2064(9) 0.5743(9) 0.2150(6) 0.020(2) Uani 1 1 d . . .
C15 C -0.2024(9) 0.6256(8) 0.1545(6) 0.018(2) Uani 1 1 d . . .
C16 C -0.1864(9) 0.5610(8) 0.0750(6) 0.020(2) Uani 1 1 d . . .
C17 C -0.2044(12) 0.6906(10) 0.4592(7) 0.038(3) Uani 1 1 d . . .
H17A H -0.2004 0.6618 0.5049 0.057 Uiso 1 1 calc R . .
H17B H -0.2810 0.7263 0.4558 0.057 Uiso 1 1 calc R . .
H17C H -0.1320 0.7447 0.4662 0.057 Uiso 1 1 calc R . .
C18 C -0.2318(13) 0.9993(10) 0.3747(7) 0.043(3) Uani 1 1 d . . .
H18A H -0.2388 1.0788 0.3893 0.064 Uiso 1 1 calc R . .
H18B H -0.1543 0.9863 0.4026 0.064 Uiso 1 1 calc R . .
H18C H -0.3030 0.9622 0.3899 0.064 Uiso 1 1 calc R . .
C19 C -0.1292(11) 0.5075(9) -0.2246(6) 0.030(3) Uani 1 1 d . . .
H19A H -0.1209 0.5388 -0.2685 0.045 Uiso 1 1 calc R . .
H19B H -0.2027 0.4527 -0.2389 0.045 Uiso 1 1 calc R . .
H19C H -0.0545 0.4720 -0.2150 0.045 Uiso 1 1 calc R . .
C20 C -0.1191(11) 0.1987(9) -0.1410(7) 0.034(3) Uani 1 1 d . . .
H20A H -0.1102 0.1195 -0.1570 0.051 Uiso 1 1 calc R . .
H20B H -0.0426 0.2393 -0.1472 0.051 Uiso 1 1 calc R . .
H20C H -0.1897 0.2124 -0.1749 0.051 Uiso 1 1 calc R . .
C21 C -0.5284(9) 0.5494(8) 0.1797(6) 0.018(2) Uani 1 1 d . . .
C22 C -0.5331(10) 0.6624(9) 0.1934(6) 0.025(3) Uani 1 1 d . . .
H22A H -0.5410 0.7063 0.2461 0.030 Uiso 1 1 calc R . .
C23 C -0.5271(9) 0.7136(8) 0.1369(6) 0.020(2) Uani 1 1 d . . .
C24 C -0.5127(9) 0.6479(8) 0.0564(6) 0.018(2) Uani 1 1 d . . .
C25 C -0.5032(10) 0.6961(9) -0.0061(6) 0.024(2) Uani 1 1 d . . .
H25A H -0.5075 0.7731 0.0043 0.029 Uiso 1 1 calc R . .
C26 C -0.4880(10) 0.6329(9) -0.0802(6) 0.026(3) Uani 1 1 d . . .
H26A H -0.4793 0.6679 -0.1202 0.031 Uiso 1 1 calc R . .
C27 C -0.4844(10) 0.5184(8) -0.1010(6) 0.021(2) Uani 1 1 d . . .
C28 C -0.5064(9) 0.5332(8) 0.0397(5) 0.014(2) Uani 1 1 d . . .
C30 C -0.5392(12) 0.5966(10) 0.3433(6) 0.037(3) Uani 1 1 d . . .
H30A H -0.5406 0.5676 0.3888 0.056 Uiso 1 1 calc R . .
H30B H -0.6157 0.6312 0.3364 0.056 Uiso 1 1 calc R . .
H30C H -0.4667 0.6514 0.3533 0.056 Uiso 1 1 calc R . .
C31 C -0.5629(13) 0.9045(10) 0.2571(7) 0.040(3) Uani 1 1 d . . .
H31A H -0.5711 0.9837 0.2712 0.059 Uiso 1 1 calc R . .
H31B H -0.4914 0.8920 0.2909 0.059 Uiso 1 1 calc R . .
H31C H -0.6390 0.8655 0.2654 0.059 Uiso 1 1 calc R . .
