#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/06/7220609.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_7220609
loop_
_publ_author_name
'Tan, Chunhong'
'Jin, Meiliang'
'Zhang, Hao'
'Hu, Shengmin'
'Sheng, Tianlu'
'Wu, Xintao'
_publ_section_title
;
 Penta and hexanuclear nickel tiara-like clusters with two different
 thiolate bridges
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              5110
_journal_paper_doi               10.1039/C5CE00863H
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C32 H36 Ni6 S12'
_chemical_formula_weight         1157.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-24 deposited with the CCDC.
2015-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.641(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.621(2)
_cell_length_b                   12.8025(18)
_cell_length_c                   14.234(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4410
_cell_measurement_theta_min      2.4050
_cell_volume                     2058.0(5)
_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 13.6612
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Mercury2 (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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15849
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    3.323
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6777
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.176
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0547
_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)+(0.0759P)²+0.9669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1659
_reflns_number_gt                3422
_reflns_number_total             4724
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00863h2.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7220606--7220610.cif.
;
_cod_original_cell_volume        2058.0(6)
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               7220609
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-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
Ni1 Ni 0.7500 -0.45823(8) 0.2500 0.0380(2) Uani 1 2 d S
Ni2 Ni 0.94131(6) -0.54707(6) 0.16413(5) 0.0421(2) Uani 1 1 d .
Ni3 Ni 0.7500 -0.84358(8) 0.2500 0.0433(3) Uani 1 2 d S
Ni4 Ni 0.91869(6) -0.75526(6) 0.14146(5) 0.0441(2) Uani 1 1 d .
S5 S 0.78712(13) -0.45112(11) 0.10535(10) 0.0437(3) Uani 1 1 d .
S6 S 0.91361(14) -0.63526(13) 0.02902(11) 0.0508(4) Uani 1 1 d .
S7 S 0.55772(14) -0.85564(14) 0.23396(12) 0.0576(4) Uani 1 1 d .
S8 S 0.55398(13) -0.46849(12) 0.19742(11) 0.0449(3) Uani 1 1 d .
S9 S 0.74576(13) -0.83354(12) 0.09266(11) 0.0476(4) Uani 1 1 d .
S10 S 1.07895(14) -0.66655(14) 0.20693(15) 0.0625(5) Uani 1 1 d .
C6 C 0.7828(5) -0.9623(5) 0.0605(4) 0.0469(14) Uani 1 1 d .
C5 C 0.5053(5) -0.3387(5) 0.2088(4) 0.0486(14) Uani 1 1 d .
C10 C 0.6974(5) -0.5487(5) 0.0274(4) 0.0528(15) Uani 1 1 d .
H10A H 0.6733 -0.6026 0.0667 0.063 Uiso 1 1 calc R
H10B H 0.6267 -0.5161 -0.0113 0.063 Uiso 1 1 calc R
C9 C 0.7672(6) -0.5966(6) -0.0373(4) 0.0586(16) Uani 1 1 d .
H9A H 0.7742 -0.5467 -0.0870 0.070 Uiso 1 1 calc R
H9B H 0.7254 -0.6573 -0.0690 0.070 Uiso 1 1 calc R
C4 C 0.7585(8) -1.0497(5) 0.1105(6) 0.072(2) Uani 1 1 d .
H4A H 0.7207 -1.0428 0.1610 0.087 Uiso 1 1 calc R
C15 C 0.8382(6) -1.1610(6) 0.0072(6) 0.074(2) Uani 1 1 d .
H15A H 0.8557 -1.2279 -0.0108 0.088 Uiso 1 1 calc R
C3 C 0.5223(7) -0.2631(6) 0.1434(6) 0.071(2) Uani 1 1 d .
H3A H 0.5624 -0.2797 0.0960 0.085 Uiso 1 1 calc R
C14 C 0.7916(8) -1.1474(6) 0.0839(7) 0.083(2) Uani 1 1 d .
H14A H 0.7811 -1.2053 0.1204 0.099 Uiso 1 1 calc R
C2 C 0.4478(7) -0.3123(6) 0.2786(5) 0.0665(19) Uani 1 1 d .
H2A H 0.4363 -0.3617 0.3234 0.080 Uiso 1 1 calc R
C1 C 0.8296(8) -0.9773(7) -0.0165(6) 0.088(3) Uani 1 1 d .
H1A H 0.8423 -0.9197 -0.0526 0.105 Uiso 1 1 calc R
C13 C 0.8597(9) -1.0767(8) -0.0440(6) 0.094(3) Uani 1 1 d .
H13A H 0.8939 -1.0849 -0.0964 0.113 Uiso 1 1 calc R
C20 C 1.1120(8) -0.7041(7) 0.3307(6) 0.088(3) Uani 1 1 d .
H20A H 1.1828 -0.7469 0.3437 0.105 Uiso 1 1 calc R
H20B H 1.1296 -0.6417 0.3701 0.105 Uiso 1 1 calc R
C8 C 0.4784(8) -0.7594(10) 0.1408(5) 0.115(4) Uani 1 1 d .
H8A H 0.5356 -0.7099 0.1272 0.138 Uiso 1 1 calc R
H8B H 0.4445 -0.7966 0.0814 0.138 Uiso 1 1 calc R
C12 C 0.4227(9) -0.1368(7) 0.2181(8) 0.090(3) Uani 1 1 d .
H12A H 0.3952 -0.0690 0.2214 0.108 Uiso 1 1 calc R
C11 C 0.4793(8) -0.1623(6) 0.1490(8) 0.086(3) Uani 1 1 d .
H11A H 0.4898 -0.1121 0.1045 0.103 Uiso 1 1 calc R
C16 C 0.4057(8) -0.2085(8) 0.2822(7) 0.091(3) Uani 1 1 d .
H16A H 0.3661 -0.1902 0.3294 0.109 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 S5 175.26(9) 2_655 .
S5 Ni1 S8 84.62(5) 2_655 .
S5 Ni1 S8 95.66(5) . .
S5 Ni1 S8 95.66(5) 2_655 2_655
S5 Ni1 S8 84.62(5) . 2_655
S8 Ni1 S8 173.24(9) . 2_655
S5 Ni2 S6 90.93(6) . .
S5 Ni2 S10 169.53(7) . .
S6 Ni2 S10 80.25(7) . .
S5 Ni2 S8 86.01(6) . 2_655
S6 Ni2 S8 171.96(7) . 2_655
S10 Ni2 S8 101.98(7) . 2_655
S5 Ni2 Ni4 117.77(5) . .
S6 Ni2 Ni4 52.64(5) . .
S10 Ni2 Ni4 52.16(5) . .
S8 Ni2 Ni4 122.76(5) 2_655 .
S7 Ni3 S7 171.94(11) . 2_655
S7 Ni3 S9 83.66(6) . 2_655
S7 Ni3 S9 96.81(6) 2_655 2_655
S7 Ni3 S9 96.81(6) . .
S7 Ni3 S9 83.66(6) 2_655 .
S9 Ni3 S9 173.40(9) 2_655 .
S7 Ni3 Ni4 46.02(5) . 2_655
S7 Ni3 Ni4 138.38(5) 2_655 2_655
S9 Ni3 Ni4 47.29(4) 2_655 2_655
S9 Ni3 Ni4 129.40(5) . 2_655
S7 Ni3 Ni4 138.38(5) . .
S7 Ni3 Ni4 46.02(5) 2_655 .
S9 Ni3 Ni4 129.40(5) 2_655 .
S9 Ni3 Ni4 47.29(4) . .
Ni4 Ni3 Ni4 135.55(5) 2_655 .
S7 Ni4 S10 91.64(8) 2_655 .
S7 Ni4 S9 85.29(7) 2_655 .
S10 Ni4 S9 171.27(7) . .
S7 Ni4 S6 170.94(7) 2_655 .
S10 Ni4 S6 79.78(7) . .
S9 Ni4 S6 102.77(7) . .
S7 Ni4 Ni2 120.16(6) 2_655 .
S10 Ni4 Ni2 52.17(5) . .
S9 Ni4 Ni2 122.95(5) . .
S6 Ni4 Ni2 51.91(5) . .
S7 Ni4 Ni3 47.21(5) 2_655 .
S10 Ni4 Ni3 124.82(7) . .
S9 Ni4 Ni3 48.03(4) . .
S6 Ni4 Ni3 136.77(5) . .
Ni2 Ni4 Ni3 111.73(3) . .
C10 S5 Ni2 98.5(2) . .
C10 S5 Ni1 109.3(2) . .
Ni2 S5 Ni1 86.69(6) . .
C9 S6 Ni2 104.1(2) . .
C9 S6 Ni4 115.4(2) . .
Ni2 S6 Ni4 75.45(6) . .
C8 S7 Ni4 97.8(3) . 2_655
C8 S7 Ni3 110.1(3) . .
Ni4 S7 Ni3 86.77(6) 2_655 .
C5 S8 Ni2 106.7(2) . 2_655
C5 S8 Ni1 103.7(2) . .
Ni2 S8 Ni1 85.33(6) 2_655 .
C6 S9 Ni4 104.06(19) . .
C6 S9 Ni3 104.7(2) . .
Ni4 S9 Ni3 84.68(6) . .
C20 S10 Ni4 104.1(3) . .
C20 S10 Ni2 115.9(3) . .
Ni4 S10 Ni2 75.67(6) . .
C1 C6 C4 118.2(7) . .
C1 C6 S9 120.4(6) . .
C4 C6 S9 121.3(5) . .
C2 C5 C3 119.2(6) . .
C2 C5 S8 121.3(5) . .
C3 C5 S8 119.5(5) . .
C9 C10 S5 109.9(4) . .
C9 C10 H10A 109.7 . .
S5 C10 H10A 109.7 . .
C9 C10 H10B 109.7 . .
S5 C10 H10B 109.7 . .
H10A C10 H10B 108.2 . .
C10 C9 S6 111.7(4) . .
C10 C9 H9A 109.3 . .
S6 C9 H9A 109.3 . .
C10 C9 H9B 109.3 . .
S6 C9 H9B 109.3 . .
H9A C9 H9B 107.9 . .
C6 C4 C14 118.8(7) . .
C6 C4 H4A 120.6 . .
C14 C4 H4A 120.6 . .
C14 C15 C13 119.7(7) . .
C14 C15 H15A 120.2 . .
C13 C15 H15A 120.2 . .
C5 C3 C11 119.8(8) . .
C5 C3 H3A 120.1 . .
C11 C3 H3A 120.1 . .
C15 C14 C4 122.2(8) . .
C15 C14 H14A 118.9 . .
C4 C14 H14A 118.9 . .
C5 C2 C16 119.3(7) . .
C5 C2 H2A 120.3 . .
C16 C2 H2A 120.3 . .
C6 C1 C13 122.1(8) . .
C6 C1 H1A 118.9 . .
C13 C1 H1A 118.9 . .
C15 C13 C1 118.9(7) . .
C15 C13 H13A 120.6 . .
C1 C13 H13A 120.6 . .
C8 C20 S10 114.9(6) 2_655 .
C8 C20 H20A 108.5 2_655 .
S10 C20 H20A 108.5 . .
C8 C20 H20B 108.5 2_655 .
S10 C20 H20B 108.5 . .
H20A C20 H20B 107.5 . .
C20 C8 S7 113.7(6) 2_655 .
C20 C8 H8A 108.8 2_655 .
S7 C8 H8A 108.8 . .
C20 C8 H8B 108.8 2_655 .
S7 C8 H8B 108.8 . .
H8A C8 H8B 107.7 . .
C11 C12 C16 120.4(8) . .
C11 C12 H12A 119.8 . .
C16 C12 H12A 119.8 . .
C12 C11 C3 120.7(8) . .
C12 C11 H11A 119.7 . .
C3 C11 H11A 119.7 . .
C12 C16 C2 120.6(8) . .
C12 C16 H16A 119.7 . .
C2 C16 H16A 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 S5 2.2028(14) 2_655
Ni1 S5 2.2028(14) .
Ni1 S8 2.2277(15) .
Ni1 S8 2.2277(15) 2_655
Ni2 S5 2.1709(16) .
Ni2 S6 2.1873(17) .
Ni2 S10 2.1931(18) .
Ni2 S8 2.2018(17) 2_655
Ni2 Ni4 2.6903(11) .
Ni3 S7 2.1974(16) .
Ni3 S7 2.1974(16) 2_655
Ni3 S9 2.2322(16) 2_655
Ni3 S9 2.2322(16) .
Ni3 Ni4 2.9895(9) 2_655
Ni3 Ni4 2.9895(9) .
Ni4 S7 2.1545(19) 2_655
Ni4 S10 2.1928(18) .
Ni4 S9 2.2061(17) .
Ni4 S6 2.2091(18) .
S5 C10 1.826(6) .
S6 C9 1.809(7) .
S7 C8 1.884(10) .
S7 Ni4 2.1545(19) 2_655
S8 C5 1.776(6) .
S8 Ni2 2.2018(17) 2_655
S9 C6 1.791(6) .
S10 C20 1.778(8) .
C6 C1 1.347(9) .
C6 C4 1.391(9) .
C5 C2 1.364(9) .
C5 C3 1.389(9) .
C10 C9 1.495(8) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C4 C14 1.388(10) .
C4 H4A 0.9300 .
C15 C14 1.338(12) .
C15 C13 1.358(12) .
C15 H15A 0.9300 .
C3 C11 1.392(10) .
C3 H3A 0.9300 .
C14 H14A 0.9300 .
C2 C16 1.420(11) .
C2 H2A 0.9300 .
C1 C13 1.400(11) .
C1 H1A 0.9300 .
C13 H13A 0.9300 .
C20 C8 1.403(12) 2_655
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C8 C20 1.403(12) 2_655
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C12 C11 1.347(14) .
C12 C16 1.341(13) .
C12 H12A 0.9300 .
C11 H11A 0.9300 .
C16 H16A 0.9300 .
