#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/63/7006302.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_7006302
loop_
_publ_author_name
'Kozlova, Marina N.'
'Ferlay, Sylvie'
'Solovieva, Svetlana E.'
'Antipin, Igor S.'
'Konovalov, Alexander I.'
'Kyritsakas, Nathalie'
'Hosseini, Mir Wais'
_publ_section_title
;
 Molecular tectonics: on the formation of 1-D silver coordination
 networks by thiacalixarenes bearing nitrile groups.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5126
_journal_page_last               5131
_journal_paper_doi               10.1039/b712351e
_journal_year                    2007
_chemical_formula_moiety         'C48 H52 N4 O4 S4'
_chemical_formula_sum            'C48 H52 N4 O4 S4'
_chemical_formula_weight         877.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   18.5910(6)
_cell_length_b                   18.5910(6)
_cell_length_c                   11.7442(7)
_cell_measurement_reflns_used    2955
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.11
_cell_measurement_theta_min      2.15
_cell_volume                     3515.3(3)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21748
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_T_max  0.9707
_exptl_absorpt_correction_T_min  0.9472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.54(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         5390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0815
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1565P)²+1.3370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2107
_refine_ls_wR_factor_ref         0.2258
_reflns_number_gt                4229
_reflns_number_total             5390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b712351e.txt
_cod_data_source_block           e906a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_Hall     ' P 32 2"'
_cod_original_sg_symbol_H-M      P3(2)21
_cod_database_code               7006302
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.87677(7) 0.64072(8) 1.11400(9) 0.0361(3) Uani 1 1 d . . .
C1 C 0.9192(3) 0.8134(3) 0.8732(4) 0.0312(9) Uani 1 1 d . . .
C2 C 0.8450(3) 0.7755(3) 0.8119(4) 0.0308(9) Uani 1 1 d . . .
H2 H 0.8383 0.8038 0.7490 0.037 Uiso 1 1 calc R . .
C3 C 0.7808(3) 0.6971(3) 0.8411(4) 0.0301(9) Uani 1 1 d . . .
C4 C 0.7946(3) 0.6567(3) 0.9326(4) 0.0326(9) Uani 1 1 d . . .
H4 H 0.7523 0.6020 0.9518 0.039 Uiso 1 1 calc R . .
C5 C 0.8649(3) 0.6920(3) 0.9940(3) 0.0299(9) Uani 1 1 d . . .
C6 C 0.9300(3) 0.7732(3) 0.9664(4) 0.0289(8) Uani 1 1 d . . .
O1 O 1.00164(18) 0.8110(2) 1.0321(3) 0.0337(7) Uani 1 1 d . . .
C7 C 0.9931(4) 0.8584(4) 1.1213(4) 0.0507(14) Uani 1 1 d . . .
H7A H 0.9396 0.8244 1.1611 0.061 Uiso 1 1 calc R . .
H7B H 0.9938 0.9079 1.0891 0.061 Uiso 1 1 calc R . .
C8 C 1.0599(4) 0.8834(4) 1.1993(5) 0.0553(15) Uani 1 1 d . . .
N1 N 1.1081(5) 0.9044(8) 1.2683(6) 0.129(4) Uani 1 1 d . . .
C9 C 0.7012(3) 0.6562(3) 0.7682(4) 0.0338(10) Uani 1 1 d . . .
C10 C 0.6615(4) 0.7106(4) 0.7651(6) 0.0581(16) Uani 1 1 d . . .
H10A H 0.6984 0.7626 0.7252 0.087 Uiso 1 1 calc R . .
H10B H 0.6523 0.7230 0.8430 0.087 Uiso 1 1 calc R . .
H10C H 0.6082 0.6813 0.7249 0.087 Uiso 1 1 calc R . .
C11 C 0.7243(5) 0.6397(6) 0.6527(6) 0.091(3) Uani 1 1 d . . .
H11A H 0.6741 0.6094 0.6063 0.136 Uiso 1 1 calc R . .
H11B H 0.7515 0.6065 0.6607 0.136 Uiso 1 1 calc R . .
H11C H 0.7624 0.6926 0.6158 0.136 Uiso 1 1 calc R . .
C12 C 0.6354(3) 0.5724(4) 0.8192(6) 0.068(2) Uani 1 1 d . . .
H12A H 0.5862 0.5473 0.7702 0.102 Uiso 1 1 calc R . .
H12B H 0.6199 0.5816 0.8954 0.102 Uiso 1 1 calc R . .
H12C H 0.6583 0.5352 0.8245 0.102 Uiso 1 1 calc R . .
S2 S 1.0000 0.91450(8) 0.8333 0.0359(4) Uani 1 2 d S . .
C13 C 0.9579(3) 0.6217(3) 1.0729(3) 0.0288(8) Uani 1 1 d . . .
C14 C 1.0266(3) 0.6475(3) 1.1438(4) 0.0311(9) Uani 1 1 d . . .
H14 H 1.0327 0.6813 1.2079 0.037 Uiso 1 1 calc R . .
C15 C 1.0872(3) 0.6246(3) 1.1231(4) 0.0316(9) Uani 1 1 d . . .
C16 C 1.0785(3) 0.5808(3) 1.0227(4) 0.0343(9) Uani 1 1 d . . .
H16 H 1.1205 0.5682 1.0026 0.041 Uiso 1 1 calc R . .
C17 C 1.0124(3) 0.5557(2) 0.9534(3) 0.0264(8) Uani 1 1 d . . .
C18 C 0.9482(3) 0.5730(3) 0.9769(3) 0.0287(8) Uani 1 1 d . . .
O2 O 0.87876(18) 0.54399(18) 0.9078(2) 0.0282(6) Uani 1 1 d . . .
C19 C 0.8145(3) 0.4639(3) 0.9427(5) 0.0461(12) Uani 1 1 d . . .
H19A H 0.7931 0.4670 1.0186 0.055 Uiso 1 1 calc R . .
H19B H 0.8358 0.4246 0.9468 0.055 Uiso 1 1 calc R . .
C20 C 0.7491(3) 0.4367(3) 0.8574(5) 0.0486(13) Uani 1 1 d . . .
N2 N 0.6973(4) 0.4163(3) 0.7921(6) 0.0725(17) Uani 1 1 d . . .
C21 C 1.1578(4) 0.6473(5) 1.2065(6) 0.0694(9) Uani 1 1 d . . .
C22 C 1.2041(4) 0.5993(5) 1.1795(6) 0.0694(9) Uani 1 1 d . . .
H22A H 1.2181 0.6049 1.0983 0.104 Uiso 1 1 calc R . .
H22B H 1.1683 0.5405 1.1982 0.104 Uiso 1 1 calc R . .
H22C H 1.2551 0.6223 1.2247 0.104 Uiso 1 1 calc R . .
C23 C 1.1237(4) 0.6155(5) 1.3236(6) 0.0694(9) Uani 1 1 d . . .
H23A H 1.1633 0.6057 1.3663 0.104 Uiso 1 1 calc R . .
H23B H 1.0707 0.5634 1.3170 0.104 Uiso 1 1 calc R . .
H23C H 1.1150 0.6568 1.3636 0.104 Uiso 1 1 calc R . .
C24 C 1.2193(4) 0.7363(5) 1.1993(6) 0.0694(9) Uani 1 1 d . . .
H24A H 1.2354 0.7515 1.1196 0.104 Uiso 1 1 calc R . .
H24B H 1.2684 0.7480 1.2442 0.104 Uiso 1 1 calc R . .
H24C H 1.1950 0.7687 1.2292 0.104 Uiso 1 1 calc R . .
S3 S 1.0000 0.49034(8) 0.8333 0.0376(4) Uani 1 2 d S . .
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'
O O 0.0106 0.0060 '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'
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
_geom_angle_publ_flag
C13 S1 C5 103.67(19) . . ?
C6 C1 C2 120.3(4) . . ?
C6 C1 S2 120.0(3) . . ?
C2 C1 S2 119.7(3) . . ?
C3 C2 C1 121.1(4) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 117.3(4) . . ?
C2 C3 C9 119.4(4) . . ?
C4 C3 C9 123.2(4) . . ?
C5 C4 C3 122.8(4) . . ?
C5 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
C4 C5 C6 120.1(4) . . ?
C4 C5 S1 121.0(3) . . ?
C6 C5 S1 118.9(3) . . ?
C1 C6 O1 121.6(4) . . ?
C1 C6 C5 118.3(4) . . ?
O1 C6 C5 120.1(4) . . ?
C6 O1 C7 110.2(3) . . ?
O1 C7 C8 109.1(4) . . ?
O1 C7 H7A 109.9 . . ?
C8 C7 H7A 109.9 . . ?
O1 C7 H7B 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
N1 C8 C7 173.3(7) . . ?
C11 C9 C10 113.4(6) . . ?
C11 C9 C3 107.5(4) . . ?
C10 C9 C3 110.5(4) . . ?
C11 C9 C12 108.0(6) . . ?
C10 C9 C12 106.1(5) . . ?
C3 C9 C12 111.3(4) . . ?
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 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 S2 C1 101.5(3) 6_766 . ?
C14 C13 C18 120.2(4) . . ?
C14 C13 S1 119.4(3) . . ?
C18 C13 S1 120.0(3) . . ?
C13 C14 C15 121.8(4) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C16 C15 C14 116.5(4) . . ?
C16 C15 C21 122.5(5) . . ?
C14 C15 C21 121.0(4) . . ?
C17 C16 C15 122.0(4) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C18 122.2(4) . . ?
C16 C17 S3 119.5(3) . . ?
C18 C17 S3 118.1(3) . . ?
O2 C18 C13 121.1(4) . . ?
O2 C18 C17 121.8(4) . . ?
C13 C18 C17 117.1(4) . . ?
C18 O2 C19 111.6(3) . . ?
O2 C19 C20 106.4(4) . . ?
O2 C19 H19A 110.4 . . ?
C20 C19 H19A 110.4 . . ?
O2 C19 H19B 110.4 . . ?
C20 C19 H19B 110.4 . . ?
H19A C19 H19B 108.6 . . ?
N2 C20 C19 178.5(7) . . ?
C24 C21 C23 115.6(6) . . ?
C24 C21 C15 110.6(5) . . ?
C23 C21 C15 110.2(6) . . ?
C24 C21 C22 107.0(6) . . ?
C23 C21 C22 102.0(6) . . ?
C15 C21 C22 111.1(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 S3 C17 104.6(2) 6_766 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C13 1.779(4) . ?
S1 C5 1.776(4) . ?
C1 C6 1.395(6) . ?
C1 C2 1.395(6) . ?
C1 S2 1.784(5) . ?
C2 C3 1.388(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.406(6) . ?
C3 C9 1.542(6) . ?
C4 C5 1.342(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.422(6) . ?
C6 O1 1.389(5) . ?
O1 C7 1.426(6) . ?
C7 C8 1.421(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N1 1.124(8) . ?
C9 C11 1.500(8) . ?
C9 C10 1.522(7) . ?
C9 C12 1.541(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
S2 C1 1.784(5) 6_766 ?
C13 C14 1.395(6) . ?
C13 C18 1.400(6) . ?
C14 C15 1.410(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(6) . ?
C15 C21 1.518(7) . ?
C16 C17 1.349(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.409(6) . ?
C17 S3 1.800(4) . ?
C18 O2 1.386(5) . ?
O2 C19 1.426(5) . ?
C19 C20 1.457(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 N2 1.137(7) . ?
C21 C24 1.470(11) . ?
C21 C23 1.505(10) . ?
C21 C22 1.550(11) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
S3 C17 1.800(4) 6_766 ?
