#------------------------------------------------------------------------------
#$Date: 2019-06-20 14:36:01 +0300 (Thu, 20 Jun 2019) $
#$Revision: 216277 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/16/1551666.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_1551666
loop_
_publ_author_name
'LIM, Jongwan'
'PARK, Heejun'
'GO, Hangyu'
'LEE, Janghwan'
'RYU, Sanghoon'
'YOSHIOKA, Daisuke'
'MIKURIYA, Masahiro'
_publ_section_title
;
 Trigonal-bipyramidal Copper(II) Cation with a Seven-membered Chelate Ring
 Containing a Disulfide Bond and Distorted Tetrahedral Copper(II) Anion
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              13
_journal_paper_doi               10.2116/xraystruct.30.13
_journal_volume                  30
_journal_year                    2014
_chemical_formula_sum            'C36 H24 Cl6 Cu3 N12 S4'
_chemical_formula_weight         1156.23
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 103.642(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.985(5)
_cell_length_b                   8.7403(14)
_cell_length_c                   17.380(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4278.8(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXL'
_computing_publication_material  'Bruker SHELXL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'psi and omega scans'
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12868
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.54
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    2.094
_exptl_absorpt_correction_T_max  0.7441
_exptl_absorpt_correction_T_min  0.3868
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2308
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0499
_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)+(0.0540P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1115
_reflns_number_gt                3711
_reflns_number_total             4959
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            30_13_1.txt
_cod_data_source_block           cuss11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/andrius/struct/COD-crude-data/automatic-downloads/current/J-STAGE/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 6524 2018-11-02 12:15:13Z antanas 
;
_cod_original_cell_volume        4278.7(12)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1551666
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
Cu1 Cu 0.153487(16) 0.96624(5) 0.10929(2) 0.03339(13) Uani 1 1 d .
Cu2 Cu 0.0000 0.65633(7) 0.2500 0.03872(17) Uani 1 2 d S
S1 S 0.16514(4) 0.67954(11) -0.01865(5) 0.0458(3) Uani 1 1 d .
S2 S 0.12709(5) 0.55197(11) 0.04162(6) 0.0543(3) Uani 1 1 d .
Cl1 Cl 0.21724(4) 1.04505(13) 0.06096(6) 0.0553(3) Uani 1 1 d .
Cl2 Cl 0.05539(4) 0.55859(13) 0.34879(6) 0.0589(3) Uani 1 1 d .
Cl3 Cl 0.04823(4) 0.77228(13) 0.18231(6) 0.0521(3) Uani 1 1 d .
N1 N 0.09578(11) 1.1074(3) 0.10844(15) 0.0319(6) Uani 1 1 d .
N2 N 0.11398(10) 0.9232(3) 0.00063(15) 0.0324(7) Uani 1 1 d .
N3 N 0.15942(10) 0.7461(3) 0.16723(15) 0.0317(6) Uani 1 1 d .
N4 N 0.18654(11) 1.0235(3) 0.21821(16) 0.0346(7) Uani 1 1 d .
N5 N 0.13963(14) 0.4880(4) 0.1874(2) 0.0517(9) Uani 1 1 d .
N6 N 0.10886(12) 0.8411(4) -0.13090(17) 0.0466(8) Uani 1 1 d .
C1 C 0.08561(14) 1.1881(4) 0.1671(2) 0.0399(9) Uani 1 1 d .
H1A H 0.1058 1.1805 0.2172 0.048 Uiso 1 1 calc R
C2 C 0.04689(16) 1.2817(4) 0.1572(2) 0.0488(10) Uani 1 1 d .
H2A H 0.0405 1.3335 0.2002 0.059 Uiso 1 1 calc R
C3 C 0.01762(17) 1.2984(5) 0.0834(2) 0.0570(12) Uani 1 1 d .
H3A H -0.0085 1.3632 0.0752 0.068 Uiso 1 1 calc R
C4 C 0.02776(16) 1.2170(5) 0.0212(2) 0.0524(11) Uani 1 1 d .
H4A H 0.0087 1.2263 -0.0298 0.063 Uiso 1 1 calc R
C5 C 0.06660(14) 1.1222(4) 0.0363(2) 0.0367(8) Uani 1 1 d .
C6 C 0.07961(14) 1.0274(4) -0.0249(2) 0.0376(8) Uani 1 1 d .
C7 C 0.05924(17) 1.0420(5) -0.1049(2) 0.0567(12) Uani 1 1 d .
H7A H 0.0347 1.1107 -0.1238 0.068 Uiso 1 1 calc R
C8 C 0.07686(18) 0.9506(5) -0.1549(2) 0.0630(14) Uani 1 1 d .
H8A H 0.0658 0.9659 -0.2091 0.076 Uiso 1 1 calc R
C9 C 0.12504(13) 0.8315(4) -0.0535(2) 0.0361(8) Uani 1 1 d .
C10 C 0.14482(13) 0.6060(4) 0.1427(2) 0.0385(8) Uani 1 1 d .
C11 C 0.14833(16) 0.5132(5) 0.2640(3) 0.0551(12) Uani 1 1 d .
H11A H 0.1424 0.4353 0.2968 0.066 Uiso 1 1 calc R
C12 C 0.16591(15) 0.6500(5) 0.2976(2) 0.0484(10) Uani 1 1 d .
H12A H 0.1736 0.6640 0.3522 0.058 Uiso 1 1 calc R
C13 C 0.17162(12) 0.7647(4) 0.2470(2) 0.0344(8) Uani 1 1 d .
C14 C 0.19055(12) 0.9169(4) 0.27429(19) 0.0348(8) Uani 1 1 d .
C15 C 0.21262(15) 0.9480(5) 0.3523(2) 0.0505(11) Uani 1 1 d .
H15A H 0.2162 0.8720 0.3907 0.061 Uiso 1 1 calc R
C16 C 0.22915(15) 1.0931(6) 0.3719(2) 0.0563(12) Uani 1 1 d .
H16A H 0.2433 1.1172 0.4242 0.068 Uiso 1 1 calc R
C17 C 0.22480(14) 1.2025(5) 0.3143(2) 0.0497(10) Uani 1 1 d .
H17A H 0.2361 1.3011 0.3270 0.060 Uiso 1 1 calc R
C18 C 0.20341(14) 1.1644(4) 0.2375(2) 0.0439(9) Uani 1 1 d .
H18A H 0.2006 1.2380 0.1981 0.053 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'
Cl Cl 0.1484 0.1585 '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'
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
N4 Cu1 N2 173.54(12) . .
N4 Cu1 N1 93.68(11) . .
N2 Cu1 N1 79.87(11) . .
N4 Cu1 N3 79.13(11) . .
N2 Cu1 N3 103.74(11) . .
N1 Cu1 N3 120.54(11) . .
N4 Cu1 Cl1 91.39(10) . .
N2 Cu1 Cl1 92.40(9) . .
N1 Cu1 Cl1 122.22(8) . .
N3 Cu1 Cl1 116.94(9) . .
Cl2 Cu2 Cl2 134.86(7) 2 .
Cl2 Cu2 Cl3 98.68(4) 2 2
Cl2 Cu2 Cl3 101.08(4) . 2
Cl2 Cu2 Cl3 101.08(4) 2 .
Cl2 Cu2 Cl3 98.68(4) . .
Cl3 Cu2 Cl3 126.90(6) 2 .
C9 S1 S2 101.31(14) . .
C10 S2 S1 107.45(14) . .
C1 N1 C5 117.4(3) . .
C1 N1 Cu1 129.4(2) . .
C5 N1 Cu1 113.1(2) . .
C9 N2 C6 117.2(3) . .
C9 N2 Cu1 127.0(2) . .
C6 N2 Cu1 113.5(2) . .
C10 N3 C13 115.0(3) . .
C10 N3 Cu1 133.3(2) . .
C13 N3 Cu1 110.0(2) . .
C14 N4 C18 119.7(3) . .
C14 N4 Cu1 117.6(2) . .
C18 N4 Cu1 122.7(2) . .
C11 N5 C10 116.3(3) . .
C9 N6 C8 114.8(3) . .
N1 C1 C2 123.1(3) . .
N1 C1 H1A 118.5 . .
C2 C1 H1A 118.5 . .
C1 C2 C3 119.4(4) . .
C1 C2 H2A 120.3 . .
C3 C2 H2A 120.3 . .
C2 C3 C4 118.6(4) . .
C2 C3 H3A 120.7 . .
C4 C3 H3A 120.7 . .
C5 C4 C3 118.5(4) . .
C5 C4 H4A 120.8 . .
C3 C4 H4A 120.8 . .
N1 C5 C4 123.0(3) . .
N1 C5 C6 114.2(3) . .
C4 C5 C6 122.8(3) . .
N2 C6 C7 120.1(3) . .
N2 C6 C5 116.1(3) . .
C7 C6 C5 123.8(3) . .
C8 C7 C6 116.8(4) . .
C8 C7 H7A 121.6 . .
C6 C7 H7A 121.6 . .
N6 C8 C7 124.0(4) . .
N6 C8 H8A 118.0 . .
C7 C8 H8A 118.0 . .
N6 C9 N2 126.6(3) . .
N6 C9 S1 116.3(3) . .
N2 C9 S1 117.1(2) . .
N5 C10 N3 127.0(3) . .
N5 C10 S2 109.1(3) . .
N3 C10 S2 123.8(3) . .
N5 C11 C12 122.7(4) . .
N5 C11 H11A 118.7 . .
C12 C11 H11A 118.7 . .
C13 C12 C11 116.9(4) . .
C13 C12 H12A 121.6 . .
C11 C12 H12A 121.6 . .
N3 C13 C12 121.8(3) . .
N3 C13 C14 115.1(3) . .
C12 C13 C14 123.1(3) . .
N4 C14 C15 121.3(3) . .
N4 C14 C13 115.7(3) . .
C15 C14 C13 123.0(3) . .
C16 C15 C14 118.6(4) . .
C16 C15 H15A 120.7 . .
C14 C15 H15A 120.7 . .
C17 C16 C15 120.0(3) . .
C17 C16 H16A 120.0 . .
C15 C16 H16A 120.0 . .
C16 C17 C18 118.9(4) . .
C16 C17 H17A 120.6 . .
C18 C17 H17A 120.6 . .
N4 C18 C17 121.4(4) . .
N4 C18 H18A 119.3 . .
C17 C18 H18A 119.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N4 1.974(3) .
Cu1 N2 2.000(3) .
Cu1 N1 2.076(3) .
Cu1 N3 2.160(3) .
Cu1 Cl1 2.3080(12) .
Cu2 Cl2 2.2259(10) 2
Cu2 Cl2 2.2259(10) .
Cu2 Cl3 2.2673(11) 2
Cu2 Cl3 2.2673(11) .
S1 C9 1.775(4) .
S1 S2 2.0253(17) .
S2 C10 1.775(4) .
N1 C1 1.328(4) .
N1 C5 1.343(4) .
N2 C9 1.331(4) .
N2 C6 1.346(4) .
N3 C10 1.332(4) .
N3 C13 1.357(4) .
N4 C14 1.334(4) .
N4 C18 1.338(4) .
N5 C11 1.313(5) .
N5 C10 1.321(5) .
N6 C9 1.318(4) .
N6 C8 1.330(5) .
C1 C2 1.366(6) .
C1 H1A 0.9300 .
C2 C3 1.369(6) .
C2 H2A 0.9300 .
C3 C4 1.383(6) .
C3 H3A 0.9300 .
C4 C5 1.372(5) .
C4 H4A 0.9300 .
C5 C6 1.466(5) .
C6 C7 1.383(5) .
C7 C8 1.364(6) .
C7 H7A 0.9300 .
C8 H8A 0.9300 .
C11 C12 1.375(6) .
C11 H11A 0.9300 .
C12 C13 1.370(5) .
C12 H12A 0.9300 .
C13 C14 1.474(5) .
C14 C15 1.383(5) .
C15 C16 1.369(6) .
C15 H15A 0.9300 .
C16 C17 1.368(6) .
C16 H16A 0.9300 .
C17 C18 1.374(5) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
