#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/46/7004615.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_7004615
loop_
_publ_author_name
'Constable, Edwin C.'
'Housecroft, Catherine E.'
'Neuburger, Markus'
'Price, Jason R.'
'Schaffner, Silvia'
_publ_section_title
;
 Metal-mediated thiol--disulfide interconversion---a new tool for
 metallosupramolecular chemistry
;
_journal_issue                   29
_journal_name_full               'Dalton Transactions'
_journal_page_first              3795
_journal_page_last               3797
_journal_paper_doi               10.1039/b809242g
_journal_year                    2008
_chemical_formula_moiety         'C30 H20 N6 S2, C H Cl3'
_chemical_formula_sum            'C31 H21 Cl3 N6 S2'
_chemical_formula_weight         648.04
_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
_audit_creation_date             08-03-25
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                94.562(1)
_cell_angle_beta                 106.788(1)
_cell_angle_gamma                110.221(1)
_cell_formula_units_Z            2
_cell_length_a                   9.6325(2)
_cell_length_b                   10.7171(2)
_cell_length_c                   15.9526(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    173
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1449.68(6)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            50369
_diffrn_reflns_theta_full        30.290
_diffrn_reflns_theta_max         32.224
_diffrn_reflns_theta_min         2.394
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0506
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7242
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.000554
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
0.813 0.747 0.413
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0676
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0516
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              15
_reflns_limit_k_min              -16
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                7242
_reflns_number_total             10121
_reflns_threshold_expression     I>3.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.6286(8)
_oxford_structure_analysis_title 'jp31_1_173k_0m in P-1'
_cod_data_source_file            b809242g.txt
_cod_data_source_block           jp31_1
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7004615
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
S1 S 0.11132(4) 0.26804(3) 0.21997(2) 0.0311 1.0000 Uani . . . . . .
S2 S 0.12212(4) 0.08336(3) 0.22096(2) 0.0313 1.0000 Uani . . . . . .
N1 N 0.26759(19) 1.01172(14) -0.08652(10) 0.0402 1.0000 Uani . . . . . .
N2 N 0.25937(13) 0.71027(12) -0.00012(7) 0.0274 1.0000 Uani . . . . . .
N3 N 0.17653(14) 0.44914(11) 0.12773(8) 0.0280 1.0000 Uani . . . . . .
N4 N 0.32065(13) -0.00378(11) 0.31534(8) 0.0272 1.0000 Uani . . . . . .
N5 N 0.60578(14) -0.13101(12) 0.43287(7) 0.0277 1.0000 Uani . . . . . .
N6 N 0.79084(18) -0.36271(14) 0.50267(9) 0.0394 1.0000 Uani . . . . . .
C1 C 0.3283(3) 1.08466(18) -0.14135(12) 0.0461 1.0000 Uani . . . . . .
C2 C 0.4203(2) 1.05300(18) -0.18419(11) 0.0437 1.0000 Uani . . . . . .
C3 C 0.4498(2) 0.9375(2) -0.17153(12) 0.0444 1.0000 Uani . . . . . .
C4 C 0.38817(19) 0.85982(17) -0.11581(10) 0.0359 1.0000 Uani . . . . . .
C5 C 0.29837(16) 0.90080(14) -0.07428(9) 0.0287 1.0000 Uani . . . . . .
C6 C 0.22994(15) 0.82204(13) -0.01307(9) 0.0271 1.0000 Uani . . . . . .
C7 C 0.13982(17) 0.86524(14) 0.02759(10) 0.0315 1.0000 Uani . . . . . .
C8 C 0.07908(18) 0.79012(15) 0.08443(10) 0.0331 1.0000 Uani . . . . . .
C9 C 0.10903(17) 0.67517(14) 0.09893(9) 0.0307 1.0000 Uani . . . . . .
C10 C 0.19932(15) 0.63882(13) 0.05517(8) 0.0267 1.0000 Uani . . . . . .
C11 C 0.22995(15) 0.51372(13) 0.06750(9) 0.0270 1.0000 Uani . . . . . .
C12 C 0.30519(17) 0.46409(15) 0.01856(10) 0.0319 1.0000 Uani . . . . . .
C13 C 0.32541(18) 0.34451(16) 0.03313(11) 0.0349 1.0000 Uani . . . . . .
C14 C 0.27000(17) 0.27642(15) 0.09446(10) 0.0330 1.0000 Uani . . . . . .
C15 C 0.19577(16) 0.33408(13) 0.13927(9) 0.0284 1.0000 Uani . . . . . .
C16 C 0.30875(16) 0.11311(13) 0.30080(9) 0.0276 1.0000 Uani . . . . . .
C17 C 0.42826(17) 0.24008(14) 0.34103(10) 0.0321 1.0000 Uani . . . . . .
C18 C 0.56684(17) 0.24309(14) 0.40071(10) 0.0332 1.0000 Uani . . . . . .
C19 C 0.58268(16) 0.12244(14) 0.41669(9) 0.0301 1.0000 Uani . . . . . .
C20 C 0.45695(15) 0.00046(13) 0.37202(8) 0.0260 1.0000 Uani . . . . . .
C21 C 0.46606(16) -0.13281(13) 0.38366(8) 0.0271 1.0000 Uani . . . . . .
C22 C 0.33384(17) -0.25277(14) 0.34435(10) 0.0337 1.0000 Uani . . . . . .
C23 C 0.34691(19) -0.37475(15) 0.35817(11) 0.0388 1.0000 Uani . . . . . .
C24 C 0.48949(19) -0.37394(15) 0.40982(11) 0.0366 1.0000 Uani . . . . . .
C25 C 0.61722(17) -0.24971(14) 0.44535(9) 0.0294 1.0000 Uani . . . . . .
C26 C 0.77286(17) -0.24393(14) 0.50144(9) 0.0304 1.0000 Uani . . . . . .
C27 C 0.89221(18) -0.12087(16) 0.55060(11) 0.0354 1.0000 Uani . . . . . .
C28 C 1.03377(19) -0.12073(18) 0.60385(12) 0.0417 1.0000 Uani . . . . . .
C29 C 1.05205(19) -0.2428(2) 0.60751(12) 0.0424 1.0000 Uani . . . . . .
C30 C 0.9286(2) -0.3600(2) 0.55550(12) 0.0434 1.0000 Uani . . . . . .
Cl1 Cl 0.38605(6) 0.42295(7) 0.78195(4) 0.0718 1.0000 Uani . . . . . .
Cl2 Cl 0.12946(10) 0.51398(6) 0.74534(5) 0.0759 1.0000 Uani . . . . . .
Cl3 Cl 0.06905(7) 0.23338(5) 0.69307(5) 0.0658 1.0000 Uani . . . . . .
H11 H 0.3073 1.1645 -0.1499 0.0586 1.0000 Uiso R . . . . .
H21 H 0.4577 1.1088 -0.2222 0.0517 1.0000 Uiso R . . . . .
H31 H 0.5141 0.9111 -0.2006 0.0557 1.0000 Uiso R . . . . .
H41 H 0.4090 0.7814 -0.1041 0.0469 1.0000 Uiso R . . . . .
H71 H 0.1224 0.9442 0.0159 0.0391 1.0000 Uiso R . . . . .
H81 H 0.0210 0.8169 0.1150 0.0410 1.0000 Uiso R . . . . .
H91 H 0.0668 0.6217 0.1366 0.0383 1.0000 Uiso R . . . . .
H121 H 0.3414 0.5098 -0.0247 0.0394 1.0000 Uiso R . . . . .
H131 H 0.3781 0.3086 -0.0003 0.0426 1.0000 Uiso R . . . . .
H141 H 0.2846 0.1945 0.1070 0.0400 1.0000 Uiso R . . . . .
H171 H 0.4174 0.3205 0.3271 0.0374 1.0000 Uiso R . . . . .
H181 H 0.6477 0.3271 0.4287 0.0382 1.0000 Uiso R . . . . .
H191 H 0.6765 0.1206 0.4577 0.0346 1.0000 Uiso R . . . . .
H221 H 0.2332 -0.2513 0.3083 0.0368 1.0000 Uiso R . . . . .
H231 H 0.2554 -0.4588 0.3333 0.0426 1.0000 Uiso R . . . . .
H241 H 0.5029 -0.4555 0.4225 0.0411 1.0000 Uiso R . . . . .
H271 H 0.8707 -0.0400 0.5481 0.0421 1.0000 Uiso R . . . . .
H281 H 1.1200 -0.0369 0.6387 0.0504 1.0000 Uiso R . . . . .
H291 H 1.1480 -0.2448 0.6458 0.0554 1.0000 Uiso R . . . . .
H301 H 0.9417 -0.4443 0.5570 0.0556 1.0000 Uiso R . . . . .
H511 H 0.2143 0.4155 0.6496 0.0501 1.0000 Uiso R . . . . .
C51 C 0.2024(2) 0.39922(17) 0.70708(11) 0.0425 1.0000 Uani . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S2 . S1 . C15 . 105.72(5) yes
S1 . S2 . C16 . 105.29(5) yes
C1 . N1 . C5 . 117.13(14) yes
C6 . N2 . C10 . 117.51(11) yes
C11 . N3 . C15 . 118.04(12) yes
C16 . N4 . C20 . 118.07(11) yes
C21 . N5 . C25 . 118.17(12) yes
C26 . N6 . C30 . 117.34(15) yes
N1 . C1 . C2 . 124.21(16) yes
N1 . C1 . H11 . 117.4 no
C2 . C1 . H11 . 118.4 no
C1 . C2 . C3 . 117.97(15) yes
C1 . C2 . H21 . 119.2 no
C3 . C2 . H21 . 122.8 no
C2 . C3 . C4 . 119.18(16) yes
C2 . C3 . H31 . 120.8 no
C4 . C3 . H31 . 120.0 no
C3 . C4 . C5 . 118.82(15) yes
C3 . C4 . H41 . 121.4 no
C5 . C4 . H41 . 119.8 no
C4 . C5 . N1 . 122.68(13) yes
C4 . C5 . C6 . 121.30(12) yes
N1 . C5 . C6 . 116.02(12) yes
C5 . C6 . N2 . 116.84(12) yes
C5 . C6 . C7 . 120.14(12) yes
N2 . C6 . C7 . 123.01(12) yes
C6 . C7 . C8 . 118.54(13) yes
C6 . C7 . H71 . 119.5 no
C8 . C7 . H71 . 122.0 no
C7 . C8 . C9 . 119.20(13) yes
C7 . C8 . H81 . 121.6 no
C9 . C8 . H81 . 119.1 no
C8 . C9 . C10 . 118.52(13) yes
C8 . C9 . H91 . 120.4 no
C10 . C9 . H91 . 121.1 no
C9 . C10 . N2 . 123.21(12) yes
C9 . C10 . C11 . 119.77(12) yes
N2 . C10 . C11 . 117.01(11) yes
C10 . C11 . N3 . 115.41(11) yes
C10 . C11 . C12 . 122.54(12) yes
N3 . C11 . C12 . 122.03(12) yes
C11 . C12 . C13 . 118.49(13) yes
C11 . C12 . H121 . 121.5 no
C13 . C12 . H121 . 120.0 no
C12 . C13 . C14 . 120.11(13) yes
C12 . C13 . H131 . 119.6 no
C14 . C13 . H131 . 120.3 no
C13 . C14 . C15 . 116.81(13) yes
C13 . C14 . H141 . 121.9 no
C15 . C14 . H141 . 121.3 no
S1 . C15 . C14 . 126.53(11) yes
S1 . C15 . N3 . 108.96(10) yes
C14 . C15 . N3 . 124.51(13) yes
S2 . C16 . N4 . 110.43(9) yes
S2 . C16 . C17 . 125.41(11) yes
N4 . C16 . C17 . 124.14(13) yes
C16 . C17 . C18 . 117.19(13) yes
C16 . C17 . H171 . 121.8 no
C18 . C17 . H171 . 121.0 no
C17 . C18 . C19 . 119.82(12) yes
C17 . C18 . H181 . 118.4 no
C19 . C18 . H181 . 121.8 no
C18 . C19 . C20 . 118.58(13) yes
C18 . C19 . H191 . 122.1 no
C20 . C19 . H191 . 119.3 no
C19 . C20 . N4 . 122.18(12) yes
C19 . C20 . C21 . 121.87(12) yes
N4 . C20 . C21 . 115.96(11) yes
C20 . C21 . N5 . 116.80(11) yes
C20 . C21 . C22 . 120.49(12) yes
N5 . C21 . C22 . 122.71(12) yes
C21 . C22 . C23 . 118.57(13) yes
C21 . C22 . H221 . 121.1 no
C23 . C22 . H221 . 120.4 no
C22 . C23 . C24 . 119.20(14) yes
C22 . C23 . H231 . 119.8 no
C24 . C23 . H231 . 121.0 no
C23 . C24 . C25 . 118.77(13) yes
C23 . C24 . H241 . 121.9 no
C25 . C24 . H241 . 119.3 no
C24 . C25 . N5 . 122.57(13) yes
C24 . C25 . C26 . 120.63(13) yes
N5 . C25 . C26 . 116.78(12) yes
C25 . C26 . N6 . 116.55(13) yes
C25 . C26 . C27 . 120.96(13) yes
N6 . C26 . C27 . 122.49(14) yes
C26 . C27 . C28 . 118.99(15) yes
C26 . C27 . H271 . 118.3 no
C28 . C27 . H271 . 122.7 no
C27 . C28 . C29 . 119.00(16) yes
C27 . C28 . H281 . 121.3 no
C29 . C28 . H281 . 119.7 no
C28 . C29 . C30 . 118.28(15) yes
C28 . C29 . H291 . 120.0 no
C30 . C29 . H291 . 121.7 no
C29 . C30 . N6 . 123.88(16) yes
C29 . C30 . H301 . 118.4 no
N6 . C30 . H301 . 117.7 no
Cl2 . C51 . Cl3 . 109.27(11) yes
Cl2 . C51 . Cl1 . 110.78(10) yes
Cl3 . C51 . Cl1 . 110.39(10) yes
Cl2 . C51 . H511 . 108.8 no
Cl3 . C51 . H511 . 109.3 no
Cl1 . C51 . H511 . 108.2 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 . S2 . 2.0186(5) yes
S1 . C15 . 1.7810(14) yes
S2 . C16 . 1.7811(14) yes
N1 . C1 . 1.344(2) yes
N1 . C5 . 1.3365(18) yes
N2 . C6 . 1.3409(17) yes
N2 . C10 . 1.3398(17) yes
N3 . C11 . 1.3461(17) yes
N3 . C15 . 1.3279(17) yes
N4 . C16 . 1.3290(17) yes
N4 . C20 . 1.3453(17) yes
N5 . C21 . 1.3407(17) yes
N5 . C25 . 1.3397(17) yes
N6 . C26 . 1.3436(19) yes
N6 . C30 . 1.340(2) yes
C1 . C2 . 1.374(3) yes
C1 . H11 . 0.956 no
C2 . C3 . 1.380(3) yes
C2 . H21 . 0.944 no
C3 . C4 . 1.385(2) yes
C3 . H31 . 0.972 no
C4 . C5 . 1.388(2) yes
C4 . H41 . 0.949 no
C5 . C6 . 1.4896(19) yes
C6 . C7 . 1.3943(19) yes
C7 . C8 . 1.382(2) yes
C7 . H71 . 0.940 no
C8 . C9 . 1.381(2) yes
C8 . H81 . 0.938 no
C9 . C10 . 1.3918(19) yes
C9 . H91 . 0.943 no
C10 . C11 . 1.4849(18) yes
C11 . C12 . 1.3947(19) yes
C12 . C13 . 1.389(2) yes
C12 . H121 . 0.955 no
C13 . C14 . 1.386(2) yes
C13 . H131 . 0.974 no
C14 . C15 . 1.3909(19) yes
C14 . H141 . 0.963 no
C16 . C17 . 1.3929(18) yes
C17 . C18 . 1.386(2) yes
C17 . H171 . 0.939 no
C18 . C19 . 1.388(2) yes
C18 . H181 . 0.931 no
C19 . C20 . 1.3937(18) yes
C19 . H191 . 0.958 no
C20 . C21 . 1.4837(18) yes
C21 . C22 . 1.3952(18) yes
C22 . C23 . 1.385(2) yes
C22 . H221 . 0.980 no
C23 . C24 . 1.379(2) yes
C23 . H231 . 0.968 no
C24 . C25 . 1.397(2) yes
C24 . H241 . 0.955 no
C25 . C26 . 1.485(2) yes
C26 . C27 . 1.394(2) yes
C27 . C28 . 1.382(2) yes
C27 . H271 . 0.960 no
C28 . C29 . 1.382(3) yes
C28 . H281 . 0.972 no
C29 . C30 . 1.383(3) yes
C29 . H291 . 0.958 no
C30 . H301 . 0.957 no
Cl1 . C51 . 1.7437(19) yes
Cl2 . C51 . 1.762(2) yes
Cl3 . C51 . 1.7469(18) yes
H511 . C51 . 0.979 no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652677
