#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/06/7220606.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_7220606
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            'C10 H20 Ni5 S10'
_chemical_formula_weight         754.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 105.160(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.906(3)
_cell_length_b                   14.095(3)
_cell_length_c                   14.294(3)
_cell_measurement_reflns_used    1032
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4063
_cell_measurement_theta_min      2.8902
_cell_volume                     2120.8(9)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8227
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    5.337
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6779
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    2.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         2439
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0305P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                1855
_reflns_number_total             2439
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00863h2.cif
_cod_data_source_block           1
_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.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
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        2120.9(9)
_cod_original_sg_symbol_H-M      C2/C
_cod_database_code               7220606
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.5000 0.07881(5) 0.2500 0.0276(2) Uani 1 2 d S
Ni2 Ni 0.34505(5) 0.20426(4) 0.31800(4) 0.02877(16) Uani 1 1 d .
Ni3 Ni 0.40348(5) 0.39061(4) 0.29508(4) 0.02937(16) Uani 1 1 d .
S1 S 0.70144(10) 0.10188(8) 0.30570(9) 0.0330(3) Uani 1 1 d .
S2 S 0.46295(11) 0.08501(8) 0.39132(8) 0.0330(3) Uani 1 1 d .
S3 S 0.40867(12) 0.31355(8) 0.43044(8) 0.0355(3) Uani 1 1 d .
S4 S 0.21648(11) 0.31908(8) 0.24708(9) 0.0354(3) Uani 1 1 d .
S5 S 0.59178(11) 0.45759(9) 0.34377(8) 0.0351(3) Uani 1 1 d .
C1 C 0.6991(5) 0.1687(3) 0.4152(3) 0.0407(12) Uani 1 1 d .
H1A H 0.7849 0.1736 0.4566 0.049 Uiso 1 1 calc R
H1B H 0.6681 0.2324 0.3972 0.049 Uiso 1 1 calc R
C2 C 0.6163(4) 0.1217(3) 0.4697(3) 0.0391(11) Uani 1 1 d .
H2A H 0.6021 0.1652 0.5184 0.047 Uiso 1 1 calc R
H2B H 0.6599 0.0664 0.5030 0.047 Uiso 1 1 calc R
C3 C 0.2591(5) 0.3639(4) 0.4415(4) 0.0470(13) Uani 1 1 d .
H3A H 0.2372 0.3362 0.4971 0.056 Uiso 1 1 calc R
H3B H 0.2691 0.4318 0.4522 0.056 Uiso 1 1 calc R
C4 C 0.1528(4) 0.3456(3) 0.3512(4) 0.0452(13) Uani 1 1 d .
H4A H 0.0983 0.4010 0.3369 0.054 Uiso 1 1 calc R
H4B H 0.1019 0.2925 0.3626 0.054 Uiso 1 1 calc R
C5 C 0.5377(4) 0.5765(3) 0.3037(4) 0.0415(12) Uani 1 1 d .
H5A H 0.4844 0.6005 0.3431 0.050 Uiso 1 1 calc R
H5B H 0.6105 0.6183 0.3123 0.050 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
S1 Ni1 S1 162.66(7) . 2_655
S1 Ni1 S2 94.02(5) . .
S1 Ni1 S2 85.28(5) 2_655 .
S1 Ni1 S2 85.28(5) . 2_655
S1 Ni1 S2 94.02(5) 2_655 2_655
S2 Ni1 S2 175.37(7) . 2_655
S1 Ni1 Ni2 115.28(4) . .
S1 Ni1 Ni2 51.82(3) 2_655 .
S2 Ni1 Ni2 51.03(3) . .
S2 Ni1 Ni2 125.30(4) 2_655 .
S1 Ni1 Ni2 51.82(3) . 2_655
S1 Ni1 Ni2 115.28(4) 2_655 2_655
S2 Ni1 Ni2 125.30(4) . 2_655
S2 Ni1 Ni2 51.03(3) 2_655 2_655
Ni2 Ni1 Ni2 101.36(4) . 2_655
S3 Ni2 S2 98.79(5) . .
S3 Ni2 S4 82.15(5) . .
S2 Ni2 S4 176.26(5) . .
S3 Ni2 S1 172.47(5) . 2_655
S2 Ni2 S1 82.39(5) . 2_655
S4 Ni2 S1 97.16(5) . 2_655
S3 Ni2 Ni3 51.60(4) . .
S2 Ni2 Ni3 131.40(4) . .
S4 Ni2 Ni3 51.85(4) . .
S1 Ni2 Ni3 122.38(4) 2_655 .
S3 Ni2 Ni1 126.39(4) . .
S2 Ni2 Ni1 49.62(3) . .
S4 Ni2 Ni1 132.43(4) . .
S1 Ni2 Ni1 49.32(3) 2_655 .
Ni3 Ni2 Ni1 112.61(3) . .
S5 Ni3 S3 97.24(5) . .
S5 Ni3 S5 82.05(6) . 2_655
S3 Ni3 S5 175.00(5) . 2_655
S5 Ni3 S4 178.35(5) . .
S3 Ni3 S4 81.84(5) . .
S5 Ni3 S4 98.74(5) 2_655 .
S5 Ni3 Ni3 51.75(4) . 2_655
S3 Ni3 Ni3 124.44(4) . 2_655
S5 Ni3 Ni3 51.44(4) 2_655 2_655
S4 Ni3 Ni3 127.73(5) . 2_655
S5 Ni3 Ni2 126.85(4) . .
S3 Ni3 Ni2 51.49(3) . .
S5 Ni3 Ni2 125.24(4) 2_655 .
S4 Ni3 Ni2 51.52(3) . .
Ni3 Ni3 Ni2 106.690(17) 2_655 .
C1 S1 Ni1 98.78(16) . .
C1 S1 Ni2 107.03(16) . 2_655
Ni1 S1 Ni2 78.86(4) . 2_655
C2 S2 Ni1 102.69(16) . .
C2 S2 Ni2 113.69(16) . .
Ni1 S2 Ni2 79.35(4) . .
C3 S3 Ni2 102.55(18) . .
C3 S3 Ni3 93.78(17) . .
Ni2 S3 Ni3 76.91(5) . .
C4 S4 Ni2 96.10(16) . .
C4 S4 Ni3 99.70(17) . .
Ni2 S4 Ni3 76.63(4) . .
C5 S5 Ni3 95.57(15) . .
C5 S5 Ni3 101.10(16) . 2_655
Ni3 S5 Ni3 76.81(5) . 2_655
C2 C1 S1 111.3(3) . .
C2 C1 H1A 109.4 . .
S1 C1 H1A 109.4 . .
C2 C1 H1B 109.4 . .
S1 C1 H1B 109.4 . .
H1A C1 H1B 108.0 . .
C1 C2 S2 112.7(3) . .
C1 C2 H2A 109.0 . .
S2 C2 H2A 109.0 . .
C1 C2 H2B 109.0 . .
S2 C2 H2B 109.0 . .
H2A C2 H2B 107.8 . .
C4 C3 S3 111.2(3) . .
C4 C3 H3A 109.4 . .
S3 C3 H3A 109.4 . .
C4 C3 H3B 109.4 . .
S3 C3 H3B 109.4 . .
H3A C3 H3B 108.0 . .
C3 C4 S4 111.0(3) . .
C3 C4 H4A 109.4 . .
S4 C4 H4A 109.4 . .
C3 C4 H4B 109.4 . .
S4 C4 H4B 109.4 . .
H4A C4 H4B 108.0 . .
C5 C5 S5 111.01(17) 2_655 .
C5 C5 H5A 109.4 2_655 .
S5 C5 H5A 109.4 . .
C5 C5 H5B 109.4 2_655 .
S5 C5 H5B 109.4 . .
H5A C5 H5B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 S1 2.1567(12) .
Ni1 S1 2.1567(12) 2_655
Ni1 S2 2.1629(12) .
Ni1 S2 2.1629(12) 2_655
Ni1 Ni2 2.7903(8) .
Ni1 Ni2 2.7903(8) 2_655
Ni2 S3 2.2034(13) .
Ni2 S2 2.2073(12) .
Ni2 S4 2.2068(13) .
Ni2 S1 2.2354(13) 2_655
Ni2 Ni3 2.7426(9) .
Ni3 S5 2.2012(13) .
Ni3 S3 2.2066(13) .
Ni3 S5 2.2107(13) 2_655
Ni3 S4 2.2169(13) .
Ni3 Ni3 2.7409(13) 2_655
S1 C1 1.832(5) .
S1 Ni2 2.2354(13) 2_655
S2 C2 1.828(4) .
S3 C3 1.823(5) .
S4 C4 1.838(5) .
S5 C5 1.819(5) .
S5 Ni3 2.2107(13) 2_655
C1 C2 1.494(6) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.514(7) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C5 1.541(9) 2_655
C5 H5A 0.9700 .
C5 H5B 0.9700 .
