#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:19:23 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179055 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/17/4301774.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_4301774
loop_
_publ_author_name
'Chengyang Yue'
'Chunfeng Yan'
'Rui Feng'
'Mingyan Wu'
'Lian Chen'
'Feilong Jiang'
'Maochun Hong'
_publ_contact_author_address
;
   State Key Laboratory of Structural Chemistry
   FuJian Institute of Research on the Structure of Matter
   Fuzhou, FuJian, 350002
   P.R.China
;
_publ_contact_author_email       hmc@fjirsm.ac.cn
_publ_contact_author_fax         86-591-83714946
_publ_contact_author_name
;
Maochun Hong
;
_publ_section_title
;
A Polynuclear d10-d10 Metal Complex with Unusual Near-Infrared
Luminescence and High Thermal Stability
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2873
_journal_page_last               2879
_journal_paper_doi               10.1021/ic801840g
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C42 H24 Cu6 N6 S12'
_chemical_formula_sum            'C42 H24 Cu6 N6 S12'
_chemical_formula_weight         1378.63
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.770(6)
_cell_angle_beta                 101.154(6)
_cell_angle_gamma                103.006(3)
_cell_formula_units_Z            1
_cell_length_a                   7.686(5)
_cell_length_b                   13.317(8)
_cell_length_c                   13.849(8)
_cell_measurement_reflns_used    2174
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4719
_cell_measurement_theta_min      2.8191
_cell_volume                     1198.1(13)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker XSCANS'
_computing_molecular_graphics    'Bruker XSCANS'
_computing_publication_material  'Bruker XSCANS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  Saturn70
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.1055
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9545
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    3.178
_exptl_absorpt_correction_T_max  0.9392
_exptl_absorpt_correction_T_min  0.7851
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5404
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1376
_refine_ls_R_factor_gt           0.0616
_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)+(0.0325P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.1117
_reflns_number_gt                2809
_reflns_number_total             5404
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801840g_si_001_1.cif
_cod_data_source_block           1
_cod_database_code               4301774
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
Cu1 Cu 0.51234(10) 0.67717(7) 0.03792(6) 0.0507(2) Uani 1 1 d . . .
Cu2 Cu 0.65766(10) 0.50381(7) -0.11002(6) 0.0490(2) Uani 1 1 d . . .
Cu3 Cu 0.23970(10) 0.43102(7) -0.14029(6) 0.0518(2) Uani 1 1 d . . .
S1 S 0.9213(2) 0.61461(13) 0.03611(13) 0.0447(4) Uani 1 1 d . . .
S3 S 0.2902(2) 0.61019(14) -0.12692(13) 0.0445(4) Uani 1 1 d . . .
S4 S 0.3986(2) 0.67022(14) -0.30078(13) 0.0494(4) Uani 1 1 d . . .
S5 S 0.4146(2) 0.69053(14) 0.18388(13) 0.0485(4) Uani 1 1 d . . .
S6 S 0.6569(2) 0.84655(16) 0.42231(14) 0.0617(5) Uani 1 1 d . . .
S2 S 1.1280(2) 0.86853(15) 0.11557(16) 0.0622(5) Uani 1 1 d . . .
C1 C 0.9197(7) 0.7539(5) 0.0706(4) 0.0401(15) Uani 1 1 d . . .
C8 C 0.4320(7) 0.6099(5) -0.2111(4) 0.0388(14) Uani 1 1 d . . .
N1 N 0.7688(6) 0.7843(4) 0.0659(4) 0.0393(12) Uani 1 1 d . . .
N2 N 0.5693(6) 0.5670(4) -0.2130(4) 0.0382(12) Uani 1 1 d . . .
C9 C 0.6542(7) 0.5784(5) -0.2894(5) 0.0397(14) Uani 1 1 d . . .
C10 C 0.8023(8) 0.5395(5) -0.3121(5) 0.0498(16) Uani 1 1 d . . .
H10 H 0.8531 0.5034 -0.2744 0.060 Uiso 1 1 calc R . .
C21 C 0.5803(8) 0.6323(5) -0.3469(5) 0.0445(15) Uani 1 1 d . . .
C2 C 0.8123(9) 0.9041(6) 0.0964(5) 0.0496(17) Uani 1 1 d . . .
C7 C 1.0021(9) 0.9623(5) 0.1231(5) 0.0549(18) Uani 1 1 d . . .
C13 C 0.6521(9) 0.6498(5) -0.4253(5) 0.0558(18) Uani 1 1 d . . .
H13 H 0.6026 0.6865 -0.4627 0.067 Uiso 1 1 calc R . .
C4 C 0.7474(12) 1.0763(7) 0.1219(6) 0.075(2) Uani 1 1 d . . .
H4 H 0.6624 1.1161 0.1211 0.089 Uiso 1 1 calc R . .
C3 C 0.6821(10) 0.9607(6) 0.0948(5) 0.0600(18) Uani 1 1 d . . .
H3 H 0.5544 0.9215 0.0759 0.072 Uiso 1 1 calc R . .
C12 C 0.7989(9) 0.6111(6) -0.4460(6) 0.063(2) Uani 1 1 d . . .
H12 H 0.8497 0.6226 -0.4980 0.076 Uiso 1 1 calc R . .
C11 C 0.8732(8) 0.5554(6) -0.3917(5) 0.0585(18) Uani 1 1 d . . .
H11 H 0.9708 0.5287 -0.4086 0.070 Uiso 1 1 calc R . .
C5 C 0.9370(14) 1.1349(7) 0.1504(6) 0.084(3) Uani 1 1 d . . .
H5 H 0.9765 1.2136 0.1690 0.101 Uiso 1 1 calc R . .
C14 C 0.6260(8) 0.7407(5) 0.2906(5) 0.0404(14) Uani 1 1 d . . .
C20 C 0.9162(8) 0.7610(6) 0.3801(5) 0.0495(17) Uani 1 1 d . . .
C15 C 0.8791(9) 0.8425(6) 0.4688(6) 0.0584(19) Uani 1 1 d . . .
C16 C 1.0106(12) 0.9044(7) 0.5752(6) 0.082(3) Uani 1 1 d . . .
H16 H 0.9858 0.9585 0.6339 0.098 Uiso 1 1 calc R . .
C6 C 1.0690(11) 1.0809(7) 0.1521(6) 0.077(2) Uani 1 1 d . . .
H6 H 1.1965 1.1210 0.1715 0.092 Uiso 1 1 calc R . .
N3 N 0.7677(7) 0.7032(4) 0.2794(4) 0.0453(13) Uani 1 1 d . . .
C19 C 1.0880(9) 0.7415(6) 0.3972(6) 0.066(2) Uani 1 1 d . . .
H19 H 1.1151 0.6877 0.3395 0.079 Uiso 1 1 calc R . .
C18 C 1.2157(10) 0.8050(8) 0.5031(8) 0.087(3) Uani 1 1 d . . .
H18 H 1.3322 0.7948 0.5160 0.105 Uiso 1 1 calc R . .
C17 C 1.1774(12) 0.8832(8) 0.5907(7) 0.093(3) Uani 1 1 d . . .
H17 H 1.2662 0.9220 0.6614 0.111 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'
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
N1 Cu1 S5 118.89(14) . . ?
N1 Cu1 S3 117.91(14) . . ?
S5 Cu1 S3 117.61(8) . . ?
N1 Cu1 Cu2 80.33(15) . . ?
S5 Cu1 Cu2 132.29(6) . . ?
S3 Cu1 Cu2 80.46(6) . . ?
N2 Cu2 S1 119.02(13) . . ?
N2 Cu2 S5 117.09(14) . 2_665 ?
S1 Cu2 S5 117.26(6) . 2_665 ?
N2 Cu2 Cu1 81.08(15) . . ?
S1 Cu2 Cu1 80.26(6) . . ?
S5 Cu2 Cu1 134.45(6) 2_665 . ?
N2 Cu2 Cu3 79.92(13) . . ?
S1 Cu2 Cu3 135.08(6) . . ?
S5 Cu2 Cu3 79.76(5) 2_665 . ?
Cu1 Cu2 Cu3 61.86(4) . . ?
N3 Cu3 S1 116.36(15) 2_665 2_665 ?
N3 Cu3 S3 120.87(15) 2_665 . ?
S1 Cu3 S3 117.70(7) 2_665 . ?
N3 Cu3 Cu2 82.10(14) 2_665 . ?
S1 Cu3 Cu2 131.49(5) 2_665 . ?
S3 Cu3 Cu2 79.83(5) . . ?
C1 S1 Cu2 102.80(18) . . ?
C1 S1 Cu3 101.2(2) . 2_665 ?
Cu2 S1 Cu3 87.27(8) . 2_665 ?
C8 S3 Cu3 101.5(2) . . ?
C8 S3 Cu1 100.20(18) . . ?
Cu3 S3 Cu1 86.89(6) . . ?
C21 S4 C8 90.1(3) . . ?
C14 S5 Cu1 102.7(2) . . ?
C14 S5 Cu2 102.0(2) . 2_665 ?
Cu1 S5 Cu2 86.86(7) . 2_665 ?
C15 S6 C14 90.2(3) . . ?
C7 S2 C1 90.2(3) . . ?
N1 C1 S1 125.1(4) . . ?
N1 C1 S2 114.0(4) . . ?
S1 C1 S2 120.9(3) . . ?
N2 C8 S4 114.6(4) . . ?
N2 C8 S3 124.7(4) . . ?
S4 C8 S3 120.7(3) . . ?
C1 N1 C2 111.8(5) . . ?
C1 N1 Cu1 123.4(4) . . ?
C2 N1 Cu1 124.3(4) . . ?
C8 N2 C9 111.2(5) . . ?
C8 N2 Cu2 124.2(4) . . ?
C9 N2 Cu2 124.5(4) . . ?
N2 C9 C10 125.0(6) . . ?
N2 C9 C21 115.6(6) . . ?
C10 C9 C21 119.4(6) . . ?
C11 C10 C9 119.1(6) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C13 C21 C9 121.7(6) . . ?
C13 C21 S4 129.7(5) . . ?
C9 C21 S4 108.5(5) . . ?
C3 C2 C7 120.9(6) . . ?
C3 C2 N1 125.3(6) . . ?
C7 C2 N1 113.7(6) . . ?
C2 C7 C6 121.2(7) . . ?
C2 C7 S2 110.2(5) . . ?
C6 C7 S2 128.7(6) . . ?
C12 C13 C21 117.9(6) . . ?
C12 C13 H13 121.1 . . ?
C21 C13 H13 121.1 . . ?
C3 C4 C5 121.2(7) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C3 C2 117.9(7) . . ?
C4 C3 H3 121.1 . . ?
C2 C3 H3 121.1 . . ?
C13 C12 C11 121.8(7) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C11 C10 120.1(7) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C6 C5 C4 122.2(7) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
N3 C14 S6 115.5(4) . . ?
N3 C14 S5 124.7(5) . . ?
S6 C14 S5 119.8(4) . . ?
C19 C20 N3 125.6(7) . . ?
C19 C20 C15 120.1(6) . . ?
N3 C20 C15 114.3(6) . . ?
C16 C15 C20 121.1(7) . . ?
C16 C15 S6 129.6(7) . . ?
C20 C15 S6 109.3(5) . . ?
C17 C16 C15 117.9(8) . . ?
C17 C16 H16 121.0 . . ?
C15 C16 H16 121.0 . . ?
C5 C6 C7 116.6(7) . . ?
C5 C6 H6 121.7 . . ?
C7 C6 H6 121.7 . . ?
C14 N3 C20 110.8(5) . . ?
C14 N3 Cu3 123.9(4) . 2_665 ?
C20 N3 Cu3 125.0(4) . 2_665 ?
C18 C19 C20 117.3(8) . . ?
C18 C19 H19 121.4 . . ?
C20 C19 H19 121.4 . . ?
C17 C18 C19 122.5(8) . . ?
C17 C18 H18 118.7 . . ?
C19 C18 H18 118.7 . . ?
C16 C17 C18 121.0(8) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
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
Cu1 N1 2.016(4) . ?
Cu1 S5 2.245(2) . ?
Cu1 S3 2.2554(19) . ?
Cu1 Cu2 3.0014(16) . ?
Cu2 N2 2.014(4) . ?
Cu2 S1 2.2449(18) . ?
Cu2 S5 2.248(2) 2_665 ?
Cu2 Cu3 3.031(2) . ?
Cu3 N3 2.011(5) 2_665 ?
Cu3 S1 2.245(2) 2_665 ?
Cu3 S3 2.253(2) . ?
S1 C1 1.723(6) . ?
S1 Cu3 2.2454(19) 2_665 ?
S3 C8 1.743(6) . ?
S4 C21 1.737(6) . ?
S4 C8 1.740(5) . ?
S5 C14 1.749(6) . ?
S5 Cu2 2.248(2) 2_665 ?
S6 C15 1.725(7) . ?
S6 C14 1.726(6) . ?
S2 C7 1.728(7) . ?
S2 C1 1.741(5) . ?
C1 N1 1.310(7) . ?
C8 N2 1.308(7) . ?
N1 C2 1.414(7) . ?
N2 C9 1.385(7) . ?
C9 C10 1.391(8) . ?
C9 C21 1.394(8) . ?
C10 C11 1.388(8) . ?
C10 H10 0.9300 . ?
C21 C13 1.383(8) . ?
C2 C3 1.383(8) . ?
C2 C7 1.385(8) . ?
C7 C6 1.401(9) . ?
C13 C12 1.374(9) . ?
C13 H13 0.9300 . ?
C4 C3 1.371(9) . ?
C4 C5 1.381(10) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
C12 C11 1.384(9) . ?
C12 H12 0.9300 . ?
C11 H11 0.9300 . ?
C5 C6 1.371(10) . ?
C5 H5 0.9300 . ?
C14 N3 1.307(7) . ?
C20 C19 1.397(9) . ?
C20 N3 1.401(7) . ?
C20 C15 1.403(9) . ?
C15 C16 1.394(9) . ?
C16 C17 1.370(11) . ?
C16 H16 0.9300 . ?
C6 H6 0.9300 . ?
N3 Cu3 2.011(5) 2_665 ?
C19 C18 1.378(9) . ?
C19 H19 0.9300 . ?
C18 C17 1.378(12) . ?
C18 H18 0.9300 . ?
C17 H17 0.9300 . ?
