#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:37:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179069 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/31/4303134.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_4303134
loop_
_publ_author_name
'Xi Liu'
'Kun-Lin Huang'
_publ_section_title
;
A 12-Connected Dodecanuclear Copper Cluster with Yellow Luminescence
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8653
_journal_page_last               8655
_journal_paper_doi               10.1021/ic900611u
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C11 H24 Br2 Cu13 N3 S8'
_chemical_formula_weight         1440.65
_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                83.385(14)
_cell_angle_beta                 71.064(12)
_cell_angle_gamma                85.892(18)
_cell_formula_units_Z            1
_cell_length_a                   9.2047(5)
_cell_length_b                   9.5696(11)
_cell_length_c                   9.8376(5)
_cell_measurement_reflns_used    1689
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.1147
_cell_volume                     813.65(13)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_molecular_graphics    'Siemens SHELXTLTM 5'
_computing_publication_material  'Siemens SHELXTLTM 5'
_computing_structure_refinement  'Siemens SHELXTLTM 5'
_computing_structure_solution    'Siemens SHELXTLTM 5'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5162
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    11.282
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.940
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             686
_exptl_crystal_size_max          0.1700
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         2.326
_refine_diff_density_min         -2.589
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0604
_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)+(0.0647P)²+14.4217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                2315
_reflns_number_total             2830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900611u_si_002.cif
_cod_data_source_block           2
_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.

'_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_cell_volume        813.65(11)
_cod_database_code               4303134
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 0.53871(15) 0.38762(14) 0.75940(14) 0.0334(3) Uani 1 1 d . . .
Cu2 Cu 0.22980(16) 0.49427(14) 0.77933(15) 0.0364(4) Uani 1 1 d . . .
Cu3 Cu 0.49152(18) 0.6822(2) 0.72626(16) 0.0517(5) Uani 1 1 d . . .
Cu4 Cu 0.5368(2) 0.1898(2) 0.5444(2) 0.0730(7) Uani 1 1 d . . .
Cu5 Cu 0.80820(15) 0.33751(15) 0.53355(14) 0.0338(3) Uani 1 1 d . . .
Cu6 Cu 0.7742(2) 0.7223(3) 0.4484(2) 0.0826(8) Uani 1 1 d . . .
Cu7 Cu 1.0000 0.0000 0.5000 0.1236(19) Uani 1 2 d S . .
Br1 Br 0.62876(12) -0.04944(11) 0.63947(12) 0.0362(3) Uani 1 1 d . . .
S1 S 0.3444(3) 0.2851(3) 0.7195(3) 0.0278(5) Uani 1 1 d . . .
S2 S 0.7192(3) 0.5425(3) 0.6310(3) 0.0254(5) Uani 1 1 d . . .
S3 S 0.7189(3) 0.2972(3) 0.3536(3) 0.0280(6) Uani 1 1 d . . .
S4 S 0.9857(3) 0.1946(3) 0.5996(3) 0.0335(6) Uani 1 1 d . . .
N1 N 0.4512(13) 0.6849(11) 0.9331(13) 0.051(3) Uani 1 1 d . . .
C1 C 0.5523(12) 0.3272(11) 0.9491(10) 0.028(2) Uani 1 1 d . . .
C2 C 0.0547(11) 0.4975(12) 0.9499(11) 0.039(2) Uani 0.50 1 d P . .
N2 N 0.0547(11) 0.4975(12) 0.9499(11) 0.039(2) Uani 0.50 1 d P . .
C3 C 0.2722(14) 0.1604(12) 0.8786(11) 0.039(3) Uani 1 1 d . . .
H3A H 0.1884 0.1116 0.8703 0.058 Uiso 1 1 calc R . .
H3B H 0.2371 0.2102 0.9634 0.058 Uiso 1 1 calc R . .
H3C H 0.3530 0.0937 0.8859 0.058 Uiso 1 1 calc R . .
C4 C 0.8269(13) 0.5683(13) 0.7497(12) 0.038(3) Uani 1 1 d . . .
H4A H 0.9233 0.5162 0.7210 0.056 Uiso 1 1 calc R . .
H4B H 0.7693 0.5358 0.8471 0.056 Uiso 1 1 calc R . .
H4C H 0.8454 0.6666 0.7440 0.056 Uiso 1 1 calc R . .
C5 C 0.8435(14) 0.1676(12) 0.2459(12) 0.040(3) Uani 1 1 d . . .
H5A H 0.9193 0.2147 0.1654 0.061 Uiso 1 1 calc R . .
H5B H 0.7835 0.1111 0.2112 0.061 Uiso 1 1 calc R . .
H5C H 0.8937 0.1085 0.3041 0.061 Uiso 1 1 calc R . .
C6 C 0.8977(18) 0.1601(17) 0.7963(15) 0.064(4) Uani 1 1 d . . .
H6A H 0.9654 0.0994 0.8349 0.096 Uiso 1 1 calc R . .
H6B H 0.8017 0.1155 0.8172 0.096 Uiso 1 1 calc R . .
H6C H 0.8801 0.2474 0.8395 0.096 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'
Br Br -0.2901 2.4595 '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
C1 Cu1 S1 111.6(3) . . ?
C1 Cu1 S2 113.0(3) . . ?
S1 Cu1 S2 135.39(10) . . ?
C1 Cu1 Cu5 114.2(3) . . ?
S1 Cu1 Cu5 108.07(8) . . ?
S2 Cu1 Cu5 51.92(7) . . ?
C1 Cu1 Cu3 110.4(3) . . ?
S1 Cu1 Cu3 108.65(9) . . ?
S2 Cu1 Cu3 54.57(8) . . ?
Cu5 Cu1 Cu3 103.51(6) . . ?
C1 Cu1 Cu2 110.5(3) . . ?
S1 Cu1 Cu2 49.59(8) . . ?
S2 Cu1 Cu2 112.21(9) . . ?
Cu5 Cu1 Cu2 135.22(6) . . ?
Cu3 Cu1 Cu2 62.81(5) . . ?
C1 Cu1 Cu4 123.9(3) . . ?
S1 Cu1 Cu4 48.27(8) . . ?
S2 Cu1 Cu4 103.71(8) . . ?
Cu5 Cu1 Cu4 60.45(5) . . ?
Cu3 Cu1 Cu4 125.39(6) . . ?
Cu2 Cu1 Cu4 91.67(6) . . ?
C2 Cu2 S1 118.1(3) . . ?
C2 Cu2 S3 114.8(3) . 2_666 ?
S1 Cu2 S3 126.75(11) . 2_666 ?
C2 Cu2 Cu1 127.3(3) . . ?
S1 Cu2 Cu1 50.11(8) . . ?
S3 Cu2 Cu1 100.53(9) 2_666 . ?
C2 Cu2 Cu3 121.4(3) . . ?
S1 Cu2 Cu3 103.84(9) . . ?
S3 Cu2 Cu3 49.84(8) 2_666 . ?
Cu1 Cu2 Cu3 57.21(5) . . ?
N1 Cu3 S3 116.8(3) . 2_666 ?
N1 Cu3 S2 108.8(3) . . ?
S3 Cu3 S2 125.90(11) 2_666 . ?
N1 Cu3 Cu1 89.0(3) . . ?
S3 Cu3 Cu1 101.62(9) 2_666 . ?
S2 Cu3 Cu1 50.69(7) . . ?
N1 Cu3 Br1 96.9(3) . 1_565 ?
S3 Cu3 Br1 104.47(9) 2_666 1_565 ?
S2 Cu3 Br1 97.02(8) . 1_565 ?
Cu1 Cu3 Br1 146.94(7) . 1_565 ?
N1 Cu3 Cu4 150.6(3) . 2_666 ?
S3 Cu3 Cu4 50.39(8) 2_666 2_666 ?
S2 Cu3 Cu4 97.81(8) . 2_666 ?
Cu1 Cu3 Cu4 118.15(7) . 2_666 ?
Br1 Cu3 Cu4 66.99(7) 1_565 2_666 ?
N1 Cu3 Cu2 91.2(3) . . ?
S3 Cu3 Cu2 48.22(8) 2_666 . ?
S2 Cu3 Cu2 106.10(9) . . ?
Cu1 Cu3 Cu2 59.98(5) . . ?
Br1 Cu3 Cu2 151.55(7) 1_565 . ?
Cu4 Cu3 Cu2 93.19(7) 2_666 . ?
S1 Cu4 S3 129.62(13) . . ?
S1 Cu4 Br1 110.76(10) . . ?
S3 Cu4 Br1 113.32(10) . . ?
S1 Cu4 Cu3 106.38(10) . 2_666 ?
S3 Cu4 Cu3 51.43(8) . 2_666 ?
Br1 Cu4 Cu3 136.62(10) . 2_666 ?
S1 Cu4 Cu6 50.17(9) . 2_666 ?
S3 Cu4 Cu6 112.90(10) . 2_666 ?
Br1 Cu4 Cu6 127.52(9) . 2_666 ?
Cu3 Cu4 Cu6 64.99(7) 2_666 2_666 ?
S1 Cu4 Cu5 104.12(11) . . ?
S3 Cu4 Cu5 49.66(8) . . ?
Br1 Cu4 Cu5 94.87(8) . . ?
Cu3 Cu4 Cu5 97.10(7) 2_666 . ?
Cu6 Cu4 Cu5 134.48(9) 2_666 . ?
S1 Cu4 Cu1 48.42(8) . . ?
S3 Cu4 Cu1 96.64(10) . . ?
Br1 Cu4 Cu1 105.05(8) . . ?
Cu3 Cu4 Cu1 116.27(8) 2_666 . ?
Cu6 Cu4 Cu1 92.89(8) 2_666 . ?
Cu5 Cu4 Cu1 56.30(6) . . ?
S3 Cu5 S4 123.10(11) . . ?
S3 Cu5 S2 114.22(11) . . ?
S4 Cu5 S2 122.51(11) . . ?
S3 Cu5 Cu1 102.83(8) . . ?
S4 Cu5 Cu1 114.49(9) . . ?
S2 Cu5 Cu1 51.78(7) . . ?
S3 Cu5 Cu4 49.94(8) . . ?
S4 Cu5 Cu4 113.07(9) . . ?
S2 Cu5 Cu4 106.03(9) . . ?
Cu1 Cu5 Cu4 63.25(5) . . ?
S1 Cu6 S4 124.39(12) 2_666 2_766 ?
S1 Cu6 S2 115.11(11) 2_666 . ?
S4 Cu6 S2 112.59(12) 2_766 . ?
S1 Cu6 Cu4 49.82(9) 2_666 2_666 ?
S4 Cu6 Cu4 142.50(13) 2_766 2_666 ?
S2 Cu6 Cu4 99.21(9) . 2_666 ?
S4 Cu7 S4 180.0 . 2_756 ?
Cu4 Br1 Cu3 133.09(7) . 1_545 ?
C3 S1 Cu2 106.4(4) . . ?
C3 S1 Cu4 112.2(4) . . ?
Cu2 S1 Cu4 140.71(13) . . ?
C3 S1 Cu1 104.0(4) . . ?
Cu2 S1 Cu1 80.30(10) . . ?
Cu4 S1 Cu1 83.31(11) . . ?
C3 S1 Cu6 113.7(4) . 2_666 ?
Cu2 S1 Cu6 91.58(13) . 2_666 ?
Cu4 S1 Cu6 80.01(12) . 2_666 ?
Cu1 S1 Cu6 142.13(12) . 2_666 ?
C4 S2 Cu1 105.0(4) . . ?
C4 S2 Cu5 107.1(4) . . ?
Cu1 S2 Cu5 76.30(9) . . ?
C4 S2 Cu6 107.5(4) . . ?
Cu1 S2 Cu6 143.80(13) . . ?
Cu5 S2 Cu6 108.25(13) . . ?
C4 S2 Cu3 101.8(4) . . ?
Cu1 S2 Cu3 74.74(9) . . ?
Cu5 S2 Cu3 143.28(12) . . ?
Cu6 S2 Cu3 83.38(12) . . ?
C5 S3 Cu2 106.1(4) . 2_666 ?
C5 S3 Cu5 109.6(4) . . ?
Cu2 S3 Cu5 98.54(11) 2_666 . ?
C5 S3 Cu4 110.5(4) . . ?
Cu2 S3 Cu4 141.43(13) 2_666 . ?
Cu5 S3 Cu4 80.40(11) . . ?
C5 S3 Cu3 103.6(4) . 2_666 ?
Cu2 S3 Cu3 81.94(10) 2_666 2_666 ?
Cu5 S3 Cu3 145.06(13) . 2_666 ?
Cu4 S3 Cu3 78.18(11) . 2_666 ?
C6 S4 Cu7 109.2(5) . . ?
C6 S4 Cu5 103.2(5) . . ?
Cu7 S4 Cu5 106.67(12) . . ?
C6 S4 Cu6 108.9(6) . 2_766 ?
Cu7 S4 Cu6 110.27(14) . 2_766 ?
Cu5 S4 Cu6 118.16(13) . 2_766 ?
C1 N1 Cu3 169.2(11) 2_667 . ?
N1 C1 Cu1 167.5(10) 2_667 . ?
N2 C2 C2 0.0(8) 2_567 2_567 ?
N2 C2 Cu2 177.3(13) 2_567 . ?
C2 C2 Cu2 177.3(13) 2_567 . ?
S1 C3 H3A 109.5 . . ?
S1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
S1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S2 C4 H4A 109.5 . . ?
S2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S3 C5 H5A 109.5 . . ?
S3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
S3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
S4 C6 H6A 109.5 . . ?
S4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
S4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
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 C1 1.930(10) . ?
Cu1 S1 2.260(3) . ?
Cu1 S2 2.261(3) . ?
Cu1 Cu5 2.7961(19) . ?
Cu1 Cu3 2.819(2) . ?
Cu1 Cu2 2.904(2) . ?
Cu1 Cu4 3.001(3) . ?
Cu2 C2 1.914(10) . ?
Cu2 S1 2.243(3) . ?
Cu2 S3 2.247(3) 2_666 ?
Cu2 Cu3 2.983(2) . ?
Cu3 N1 1.949(12) . ?
Cu3 S3 2.303(3) 2_666 ?
Cu3 S2 2.381(3) . ?
Cu3 Br1 2.860(2) 1_565 ?
Cu3 Cu4 2.883(2) 2_666 ?
Cu4 S1 2.255(3) . ?
Cu4 S3 2.269(3) . ?
Cu4 Br1 2.564(2) . ?
Cu4 Cu3 2.883(2) 2_666 ?
Cu4 Cu6 2.907(3) 2_666 ?
Cu4 Cu5 2.923(3) . ?
Cu5 S3 2.260(3) . ?
Cu5 S4 2.264(3) . ?
Cu5 S2 2.265(3) . ?
Cu6 S1 2.267(3) 2_666 ?
Cu6 S4 2.286(3) 2_766 ?
Cu6 S2 2.294(3) . ?
Cu6 Cu4 2.907(3) 2_666 ?
Cu7 S4 2.179(3) . ?
Cu7 S4 2.179(3) 2_756 ?
Br1 Cu3 2.860(2) 1_545 ?
S1 C3 1.823(10) . ?
S1 Cu6 2.267(3) 2_666 ?
S2 C4 1.806(11) . ?
S3 C5 1.812(11) . ?
S3 Cu2 2.247(3) 2_666 ?
S3 Cu3 2.303(3) 2_666 ?
S4 C6 1.839(14) . ?
S4 Cu6 2.286(3) 2_766 ?
N1 C1 1.142(14) 2_667 ?
C1 N1 1.142(14) 2_667 ?
C2 N2 1.16(2) 2_567 ?
C2 C2 1.16(2) 2_567 ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
