#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/12/4301257.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_4301257
loop_
_publ_author_name
'Wei Wei'
'Mingyan Wu'
'Qiang Gao'
'Qingfu Zhang'
'Yougui Huang'
'Feilong Jiang'
'Maochun Hong'
_publ_section_title
;
A Novel Supramolecular Tetrahedron Assembled from Tetranuclear Copper(I)
Cluster Molecules via Aryl Embrace Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              420
_journal_page_last               422
_journal_paper_doi               10.1021/ic801972e
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C42 H33 Cu4 I N24 S6'
_chemical_formula_sum            'C42 H33 Cu4 I N24 S6'
_chemical_formula_weight         1447.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           218
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P -4n 2 3'
_symmetry_space_group_name_H-M   'P -4 3 n'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.4646(3)
_cell_length_b                   22.4646(3)
_cell_length_c                   22.4646(3)
_cell_measurement_reflns_used    3453
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      2.0271
_cell_volume                     11336.9(3)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       dtprofit.ref
_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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            37889
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    2.301
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5744
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.965
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.014(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         4311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0374
_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)+(0.0665P)²+4.3720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                4031
_reflns_number_total             4311
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801972e_si_002.cif
_cod_data_source_block           c:\cu4i\cu4i\y
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_Hall     P-4n23
_cod_database_code               4301257
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'y+1/2, -x+1/2, -z+1/2'
'-x, -y, z'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, z+1/2, -y+1/2'
'x, -y, -z'
'-x+1/2, -z+1/2, y+1/2'
'-z+1/2, -y+1/2, x+1/2'
'-x, y, -z'
'z+1/2, -y+1/2, -x+1/2'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'x+1/2, -z+1/2, -y+1/2'
'x+1/2, z+1/2, y+1/2'
'-z+1/2, y+1/2, -x+1/2'
'z+1/2, y+1/2, x+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
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.192257(13) 0.807743(13) 0.807743(13) 0.05215(13) Uani 1 3 d S . .
Cu1 Cu 0.11211(3) 0.88789(3) 0.88789(3) 0.0608(3) Uani 1 3 d S . .
Cu2 Cu 0.21790(2) 0.92731(3) 0.83264(2) 0.06060(17) Uani 1 1 d . . .
S1 S 0.26922(6) 0.95761(6) 0.75123(5) 0.0654(3) Uani 1 1 d . . .
S2 S 0.12345(5) 0.97602(4) 0.83817(4) 0.0506(2) Uani 1 1 d . . .
N1 N 0.35952(15) 0.99859(19) 0.82215(16) 0.0551(8) Uani 1 1 d . . .
H1 H 0.3494 0.9793 0.8536 0.066 Uiso 1 1 calc R . .
N2 N 0.40690(19) 1.0353(2) 0.8192(2) 0.0684(11) Uani 1 1 d . . .
N3 N 0.40882(19) 1.0570(2) 0.7668(2) 0.0695(11) Uani 1 1 d . . .
N4 N 0.36222(16) 1.03348(17) 0.73536(17) 0.0546(8) Uani 1 1 d . . .
N5 N 0.07234(17) 0.91409(15) 0.74605(16) 0.0502(7) Uani 1 1 d . . .
N6 N 0.05564(19) 0.92560(16) 0.68903(17) 0.0541(8) Uani 1 1 d . . .
N7 N 0.06694(17) 0.98001(15) 0.67488(15) 0.0521(8) Uani 1 1 d . . .
N8 N 0.09162(14) 1.00504(14) 0.72379(15) 0.0462(7) Uani 1 1 d . . .
C1 C 0.33000(19) 0.99574(18) 0.77035(17) 0.0498(8) Uani 1 1 d . . .
C2 C 0.3486(2) 1.0521(2) 0.6771(2) 0.0612(11) Uani 1 1 d . . .
C3 C 0.3402(5) 1.0138(4) 0.6349(3) 0.116(3) Uani 1 1 d . . .
H3 H 0.3458 0.9735 0.6426 0.139 Uiso 1 1 calc R . .
C4 C 0.3229(6) 1.0316(6) 0.5782(4) 0.184(7) Uani 1 1 d . . .
H4 H 0.3192 1.0044 0.5472 0.221 Uiso 1 1 calc R . .
C5 C 0.3115(5) 1.0914(6) 0.5699(5) 0.160(6) Uani 1 1 d . . .
H5 H 0.2958 1.1042 0.5338 0.192 Uiso 1 1 calc R . .
C6 C 0.3225(3) 1.1315(5) 0.6124(5) 0.122(3) Uani 1 1 d . . .
H6 H 0.3176 1.1718 0.6045 0.147 Uiso 1 1 calc R . .
C7 C 0.3410(3) 1.1134(3) 0.6679(3) 0.0833(18) Uani 1 1 d . . .
H7 H 0.3483 1.1408 0.6981 0.100 Uiso 1 1 calc R . .
C8 C 0.09505(18) 0.96420(16) 0.76822(18) 0.0455(8) Uani 1 1 d . . .
C9 C 0.10945(19) 1.06641(17) 0.72298(18) 0.0480(8) Uani 1 1 d . . .
C10 C 0.1505(3) 1.0848(2) 0.6813(2) 0.0646(12) Uani 1 1 d . . .
H10 H 0.1668 1.0579 0.6544 0.078 Uiso 1 1 calc R . .
C11 C 0.1670(3) 1.1439(2) 0.6801(3) 0.0754(14) Uani 1 1 d . . .
H11 H 0.1930 1.1573 0.6509 0.091 Uiso 1 1 calc R . .
C12 C 0.1453(3) 1.1830(2) 0.7216(2) 0.0661(12) Uani 1 1 d . . .
H12 H 0.1587 1.2221 0.7220 0.079 Uiso 1 1 calc R . .
C13 C 0.1042(2) 1.1648(2) 0.7624(2) 0.0627(11) Uani 1 1 d . . .
H13 H 0.0885 1.1919 0.7894 0.075 Uiso 1 1 calc R . .
C14 C 0.0857(2) 1.10480(19) 0.7636(2) 0.0525(9) Uani 1 1 d . . .
H14 H 0.0579 1.0917 0.7914 0.063 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'
N N 0.0061 0.0033 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
Cu2 I1 Cu2 92.68(2) . 15_656 ?
Cu2 I1 Cu2 92.68(2) . 16_665 ?
Cu2 I1 Cu2 92.68(2) 15_656 16_665 ?
S2 Cu1 S2 117.69(2) 16_665 15_656 ?
S2 Cu1 S2 117.69(2) 16_665 . ?
S2 Cu1 S2 117.69(2) 15_656 . ?
S2 Cu1 Cu2 146.38(5) 16_665 15_656 ?
S2 Cu1 Cu2 54.56(3) 15_656 15_656 ?
S2 Cu1 Cu2 90.25(3) . 15_656 ?
S2 Cu1 Cu2 90.25(3) 16_665 . ?
S2 Cu1 Cu2 146.38(5) 15_656 . ?
S2 Cu1 Cu2 54.56(3) . . ?
Cu2 Cu1 Cu2 91.82(4) 15_656 . ?
S2 Cu1 Cu2 54.56(3) 16_665 16_665 ?
S2 Cu1 Cu2 90.25(3) 15_656 16_665 ?
S2 Cu1 Cu2 146.38(5) . 16_665 ?
Cu2 Cu1 Cu2 91.82(4) 15_656 16_665 ?
Cu2 Cu1 Cu2 91.82(4) . 16_665 ?
N5 Cu2 S1 122.05(11) 16_665 . ?
N5 Cu2 S2 108.05(12) 16_665 . ?
S1 Cu2 S2 110.85(5) . . ?
N5 Cu2 I1 105.63(11) 16_665 . ?
S1 Cu2 I1 103.38(4) . . ?
S2 Cu2 I1 105.46(3) . . ?
N5 Cu2 Cu1 86.56(10) 16_665 . ?
S1 Cu2 Cu1 151.29(4) . . ?
S2 Cu2 Cu1 51.22(3) . . ?
I1 Cu2 Cu1 67.31(3) . . ?
C1 S1 Cu2 111.27(14) . . ?
C8 S2 Cu1 105.77(13) . . ?
C8 S2 Cu2 102.21(15) . . ?
Cu1 S2 Cu2 74.22(4) . . ?
N2 N1 C1 112.1(4) . . ?
N2 N1 H1 123.9 . . ?
C1 N1 H1 123.9 . . ?
N3 N2 N1 107.8(4) . . ?
N2 N3 N4 107.6(4) . . ?
C1 N4 N3 110.4(4) . . ?
C1 N4 C2 127.2(4) . . ?
N3 N4 C2 122.1(4) . . ?
C8 N5 N6 107.3(3) . . ?
C8 N5 Cu2 128.3(3) . 15_656 ?
N6 N5 Cu2 123.8(3) . 15_656 ?
N7 N6 N5 111.0(3) . . ?
N6 N7 N8 105.9(3) . . ?
N7 N8 C8 109.8(3) . . ?
N7 N8 C9 120.2(3) . . ?
C8 N8 C9 130.0(3) . . ?
N1 C1 N4 102.0(4) . . ?
N1 C1 S1 130.8(3) . . ?
N4 C1 S1 127.2(3) . . ?
C3 C2 C7 121.7(6) . . ?
C3 C2 N4 121.1(6) . . ?
C7 C2 N4 117.1(5) . . ?
C2 C3 C4 121.4(10) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 117.1(10) . . ?
C3 C4 H4 121.4 . . ?
C5 C4 H4 121.4 . . ?
C6 C5 C4 121.7(7) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 120.4(9) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C2 117.4(8) . . ?
C6 C7 H7 121.3 . . ?
C2 C7 H7 121.3 . . ?
N5 C8 N8 105.9(3) . . ?
N5 C8 S2 128.0(3) . . ?
N8 C8 S2 126.1(3) . . ?
C14 C9 C10 121.8(4) . . ?
C14 C9 N8 119.3(4) . . ?
C10 C9 N8 118.9(4) . . ?
C11 C10 C9 118.9(5) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C12 C11 C10 120.5(5) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 119.9(4) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 118.4(4) . . ?
C9 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
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
I1 Cu2 2.8034(7) . ?
I1 Cu2 2.8034(7) 15_656 ?
I1 Cu2 2.8034(7) 16_665 ?
Cu1 S2 2.2874(10) 16_665 ?
Cu1 S2 2.2874(10) 15_656 ?
Cu1 S2 2.2874(10) . ?
Cu1 Cu2 2.8236(9) 15_656 ?
Cu1 Cu2 2.8236(9) . ?
Cu1 Cu2 2.8236(9) 16_665 ?
Cu2 N5 2.001(3) 16_665 ?
Cu2 S1 2.2665(12) . ?
Cu2 S2 2.3907(13) . ?
S1 C1 1.668(4) . ?
S2 C8 1.717(4) . ?
N1 N2 1.348(6) . ?
N1 C1 1.341(6) . ?
N1 H1 0.8600 . ?
N2 N3 1.275(6) . ?
N3 N4 1.368(6) . ?
N4 C1 1.364(5) . ?
N4 C2 1.407(6) . ?
N5 C8 1.333(5) . ?
N5 N6 1.359(5) . ?
N5 Cu2 2.001(3) 15_656 ?
N6 N7 1.288(5) . ?
N7 N8 1.353(5) . ?
N8 C8 1.358(5) . ?
N8 C9 1.436(5) . ?
C2 C3 1.295(9) . ?
C2 C7 1.405(8) . ?
C3 C4 1.390(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(18) . ?
C4 H4 0.9300 . ?
C5 C6 1.335(16) . ?
C5 H5 0.9300 . ?
C6 C7 1.374(11) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C9 C14 1.364(6) . ?
C9 C10 1.378(6) . ?
C10 C11 1.377(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.371(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.363(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.411(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
