#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:30:52 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179899 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/95/7019503.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_7019503
loop_
_publ_author_name
'Tan, Chunhong'
'Jin, Meiliang'
'Ma, Xiao'
'Zhu, Qilong'
'Huang, Yihui'
'Wang, Yanlong'
'Hu, Shengmin'
'Sheng, Tianlu'
'Wu, Xintao'
_publ_section_title
;
 In situ synthesis of nickel tiara-like clusters with two different
 thiolate bridges.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8472
_journal_page_last               8476
_journal_paper_doi               10.1039/c2dt30524k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C24 H60 Ni6 S12'
_chemical_formula_weight         1085.70
_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                118.865(18)
_cell_angle_beta                 92.29(2)
_cell_angle_gamma                108.796(12)
_cell_formula_units_Z            1
_cell_length_a                   9.827(12)
_cell_length_b                   12.125(12)
_cell_length_c                   12.340(12)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4623
_cell_measurement_theta_min      2.2527
_cell_volume                     1185(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_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  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0676
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10046
_diffrn_reflns_theta_full        27.38
_diffrn_reflns_theta_max         27.38
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    2.880
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         5286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.0749
_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)+(0.0554P)²+0.7435P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1716
_reflns_number_gt                3245
_reflns_number_total             5286
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30524k.txt
_cod_data_source_block           a
_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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7019503
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
Ni1 Ni 0.10941(10) 0.63872(10) -0.13587(9) 0.0695(3) Uani 1 1 d .
Ni2 Ni 0.24876(10) 0.76310(10) 0.13448(9) 0.0699(3) Uani 1 1 d .
Ni3 Ni 0.14060(10) 0.62596(10) 0.27201(8) 0.0701(3) Uani 1 1 d .
S1 S 0.1509(2) 0.8381(2) 0.03444(19) 0.0792(6) Uani 1 1 d .
S2 S 0.3287(2) 0.6753(2) -0.0412(2) 0.0764(5) Uani 1 1 d .
S3 S 0.3603(2) 0.7022(2) 0.2406(2) 0.0835(6) Uani 1 1 d .
S4 S 0.1391(2) 0.8181(2) 0.29504(19) 0.0783(6) Uani 1 1 d .
S5 S -0.0743(2) 0.5533(2) 0.31257(19) 0.0808(6) Uani 1 1 d .
S6 S 0.1253(2) 0.4182(2) 0.21393(18) 0.0767(5) Uani 1 1 d .
C1 C -0.0188(9) 0.8607(9) 0.0786(8) 0.103(3) Uani 1 1 d .
H1A H -0.0558 0.8935 0.0319 0.154 Uiso 1 1 calc R
H1B H 0.0027 0.9258 0.1683 0.154 Uiso 1 1 calc R
H1C H -0.0919 0.7747 0.0589 0.154 Uiso 1 1 calc R
C2 C 0.4678(10) 0.8209(9) -0.0406(9) 0.095(3) Uani 1 1 d .
H2A H 0.4290 0.8923 -0.0176 0.114 Uiso 1 1 calc R
C3 C 0.6068(11) 0.8776(13) 0.0593(13) 0.167(5) Uani 1 1 d .
H3A H 0.6801 0.9535 0.0607 0.250 Uiso 1 1 calc R
H3B H 0.6441 0.8076 0.0391 0.250 Uiso 1 1 calc R
H3C H 0.5841 0.9078 0.1413 0.250 Uiso 1 1 calc R
C4 C 0.4965(15) 0.7755(12) -0.1697(12) 0.179(6) Uani 1 1 d .
H4A H 0.5687 0.8514 -0.1689 0.269 Uiso 1 1 calc R
H4B H 0.4062 0.7413 -0.2298 0.269 Uiso 1 1 calc R
H4C H 0.5330 0.7043 -0.1939 0.269 Uiso 1 1 calc R
C5 C 0.4222(10) 0.5682(10) 0.1419(10) 0.114(3) Uani 1 1 d .
H5A H 0.4699 0.5466 0.1942 0.171 Uiso 1 1 calc R
H5B H 0.4909 0.5988 0.0995 0.171 Uiso 1 1 calc R
H5C H 0.3388 0.4882 0.0797 0.171 Uiso 1 1 calc R
C6 C 0.2818(10) 0.9617(9) 0.4383(8) 0.100(3) Uani 1 1 d .
H6A H 0.3696 0.9406 0.4412 0.120 Uiso 1 1 calc R
C7 C 0.2234(13) 0.9799(11) 0.5551(9) 0.145(4) Uani 1 1 d .
H7A H 0.2975 1.0547 0.6303 0.218 Uiso 1 1 calc R
H7B H 0.1994 0.8976 0.5569 0.218 Uiso 1 1 calc R
H7C H 0.1362 0.9990 0.5522 0.218 Uiso 1 1 calc R
C8 C 0.3231(13) 1.0903(10) 0.4303(10) 0.142(4) Uani 1 1 d .
H8A H 0.3978 1.1659 0.5047 0.213 Uiso 1 1 calc R
H8B H 0.2371 1.1105 0.4255 0.213 Uiso 1 1 calc R
H8C H 0.3604 1.0750 0.3557 0.213 Uiso 1 1 calc R
C9 C -0.1943(9) 0.6362(9) 0.3009(9) 0.109(3) Uani 1 1 d .
H9A H -0.2863 0.6001 0.3197 0.164 Uiso 1 1 calc R
H9B H -0.2128 0.6193 0.2162 0.164 Uiso 1 1 calc R
H9C H -0.1472 0.7329 0.3608 0.164 Uiso 1 1 calc R
C10 C 0.1358(11) 0.4086(10) 0.3588(8) 0.097(3) Uani 1 1 d .
H10A H 0.0737 0.4513 0.4103 0.116 Uiso 1 1 calc R
C11 C 0.2944(14) 0.4857(16) 0.4331(12) 0.186(6) Uani 1 1 d .
H11A H 0.3030 0.4823 0.5091 0.278 Uiso 1 1 calc R
H11B H 0.3262 0.5793 0.4556 0.278 Uiso 1 1 calc R
H11C H 0.3553 0.4448 0.3820 0.278 Uiso 1 1 calc R
C12 C 0.0803(18) 0.2606(13) 0.3191(12) 0.189(6) Uani 1 1 d .
H12A H 0.0850 0.2539 0.3934 0.284 Uiso 1 1 calc R
H12B H 0.1407 0.2188 0.2680 0.284 Uiso 1 1 calc R
H12C H -0.0203 0.2145 0.2704 0.284 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
S5 Ni1 S1 176.17(9) 2_565 .
S5 Ni1 S6 82.02(9) 2_565 2_565
S1 Ni1 S6 98.43(9) . 2_565
S5 Ni1 S2 97.98(9) 2_565 .
S1 Ni1 S2 82.24(9) . .
S6 Ni1 S2 169.86(9) 2_565 .
S5 Ni1 Ni3 48.14(8) 2_565 2_565
S1 Ni1 Ni3 134.60(8) . 2_565
S6 Ni1 Ni3 48.63(8) 2_565 2_565
S2 Ni1 Ni3 124.64(9) . 2_565
S5 Ni1 Ni2 134.71(8) 2_565 .
S1 Ni1 Ni2 47.77(7) . .
S6 Ni1 Ni2 125.78(7) 2_565 .
S2 Ni1 Ni2 48.14(6) . .
Ni3 Ni1 Ni2 120.55(5) 2_565 .
S3 Ni2 S1 175.88(9) . .
S3 Ni2 S4 81.88(11) . .
S1 Ni2 S4 98.64(11) . .
S3 Ni2 S2 98.01(11) . .
S1 Ni2 S2 82.13(11) . .
S4 Ni2 S2 170.74(9) . .
S3 Ni2 Ni3 48.23(9) . .
S1 Ni2 Ni3 134.75(9) . .
S4 Ni2 Ni3 48.74(8) . .
S2 Ni2 Ni3 125.00(9) . .
S3 Ni2 Ni1 134.89(9) . .
S1 Ni2 Ni1 47.70(8) . .
S4 Ni2 Ni1 126.53(10) . .
S2 Ni2 Ni1 48.07(9) . .
Ni3 Ni2 Ni1 121.03(8) . .
S3 Ni3 S5 177.32(9) . .
S3 Ni3 S6 97.96(9) . .
S5 Ni3 S6 82.08(9) . .
S3 Ni3 S4 81.94(9) . .
S5 Ni3 S4 98.49(9) . .
S6 Ni3 S4 170.12(9) . .
S3 Ni3 Ni2 48.30(6) . .
S5 Ni3 Ni2 133.71(7) . .
S6 Ni3 Ni2 124.56(8) . .
S4 Ni3 Ni2 48.75(7) . .
S3 Ni3 Ni1 133.45(8) . 2_565
S5 Ni3 Ni1 48.26(7) . 2_565
S6 Ni3 Ni1 48.58(9) . 2_565
S4 Ni3 Ni1 125.26(10) . 2_565
Ni2 Ni3 Ni1 118.42(8) . 2_565
C1 S1 Ni1 113.5(3) . .
C1 S1 Ni2 113.6(3) . .
Ni1 S1 Ni2 84.52(11) . .
C2 S2 Ni1 107.9(3) . .
C2 S2 Ni2 106.6(3) . .
Ni1 S2 Ni2 83.79(11) . .
C5 S3 Ni3 113.6(3) . .
C5 S3 Ni2 113.8(3) . .
Ni3 S3 Ni2 83.46(10) . .
C6 S4 Ni3 107.9(3) . .
C6 S4 Ni2 107.0(3) . .
Ni3 S4 Ni2 82.51(8) . .
C9 S5 Ni3 113.5(3) . .
C9 S5 Ni1 113.6(3) . 2_565
Ni3 S5 Ni1 83.60(9) . 2_565
C10 S6 Ni1 107.6(3) . 2_565
C10 S6 Ni3 107.4(3) . .
Ni1 S6 Ni3 82.79(7) 2_565 .
S1 C1 H1A 109.5 . .
S1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
S1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C4 C2 C3 112.1(9) . .
C4 C2 S2 109.8(7) . .
C3 C2 S2 108.6(7) . .
C4 C2 H2A 108.8 . .
C3 C2 H2A 108.8 . .
S2 C2 H2A 108.8 . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 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 . .
C7 C6 C8 112.0(8) . .
C7 C6 S4 109.1(7) . .
C8 C6 S4 108.8(7) . .
C7 C6 H6A 109.0 . .
C8 C6 H6A 109.0 . .
S4 C6 H6A 109.0 . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C6 C8 H8A 109.5 . .
C6 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C6 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
S5 C9 H9A 109.5 . .
S5 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
S5 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C12 C10 C11 111.9(10) . .
C12 C10 S6 108.4(7) . .
C11 C10 S6 107.8(8) . .
C12 C10 H10A 109.6 . .
C11 C10 H10A 109.6 . .
S6 C10 H10A 109.6 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 S5 2.194(3) 2_565
Ni1 S1 2.195(3) .
Ni1 S6 2.209(3) 2_565
Ni1 S2 2.211(3) .
Ni1 Ni3 2.923(3) 2_565
Ni1 Ni2 2.954(3) .
Ni2 S3 2.192(3) .
Ni2 S1 2.197(3) .
Ni2 S4 2.211(3) .
Ni2 S2 2.213(3) .
Ni2 Ni3 2.916(2) .
Ni3 S3 2.189(3) .
Ni3 S5 2.190(3) .
Ni3 S6 2.211(3) .
Ni3 S4 2.211(3) .
Ni3 Ni1 2.923(3) 2_565
S1 C1 1.837(8) .
S2 C2 1.848(9) .
S3 C5 1.811(8) .
S4 C6 1.838(9) .
S5 C9 1.820(8) .
S5 Ni1 2.194(3) 2_565
S6 C10 1.847(9) .
S6 Ni1 2.209(3) 2_565
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C4 1.487(12) .
C2 C3 1.516(12) .
C2 H2A 0.9800 .
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 C7 1.516(12) .
C6 C8 1.533(12) .
C6 H6A 0.9800 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C12 1.503(14) .
C10 C11 1.505(14) .
C10 H10A 0.9800 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
