#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:51:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180017 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/11/7031132.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_7031132
loop_
_publ_author_name
'Su, Cheng-Yong'
'Liao, Sen'
'Wanner, Matthias'
'Fiedler, Jan'
'Zhang, Cheng'
'Kang, Bei-Sheng'
'Kaim, Wolfgang'
_publ_section_title
;
 The copper(i)/copper(ii) transition in complexes with
 8-alkylthioquinoline based multidentate ligandsElectronic supplementary
 information (ESI) available. Schemes S1 and S2, Figs. S1--S7, selected
 bond lengths and angles and preparation of complexes. See
 http://www.rsc.org/suppdata/dt/b2/b208120m/
;
_journal_issue                   2
_journal_name_full               'Dalton Transactions'
_journal_page_first              189
_journal_paper_doi               10.1039/b208120m
_journal_year                    2003
_chemical_formula_sum            'C22 H22 Cl2 Cu N2 O8 S2'
_chemical_formula_weight         640.98
_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                66.95(2)
_cell_angle_beta                 87.32(2)
_cell_angle_gamma                79.51(2)
_cell_formula_units_Z            1
_cell_length_a                   7.863(3)
_cell_length_b                   8.983(2)
_cell_length_c                   9.942(2)
_cell_measurement_reflns_used    37
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.86
_cell_measurement_theta_min      9.72
_cell_volume                     635.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Siemens P4'
_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  0.0790
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2621
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    1.286
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   emperical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             327
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0406
_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)+(0.0488P)²+1.0739P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                2004
_reflns_number_total             2431
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b208120m.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7031132
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
Cu1 Cu 0.0000 0.0000 0.0000 0.01949(18) Uani 1 2 d S
S1 S -0.23109(11) 0.03118(10) 0.15718(9) 0.0211(2) Uani 1 1 d .
N1 N 0.1035(4) 0.1514(3) 0.0660(3) 0.0199(6) Uani 1 1 d .
C1 C 0.2604(5) 0.1860(4) 0.0305(4) 0.0265(8) Uani 1 1 d .
H1A H 0.3296 0.1294 -0.0189 0.032 Uiso 1 1 calc R
C2 C 0.3296(5) 0.3033(5) 0.0627(4) 0.0271(8) Uani 1 1 d .
H2A H 0.4403 0.3235 0.0341 0.032 Uiso 1 1 calc R
C3 C 0.2304(5) 0.3867(4) 0.1370(4) 0.0257(8) Uani 1 1 d .
H3A H 0.2725 0.4654 0.1584 0.031 Uiso 1 1 calc R
C4 C 0.0628(5) 0.3517(4) 0.1808(4) 0.0228(7) Uani 1 1 d .
C5 C 0.0033(4) 0.2308(4) 0.1462(3) 0.0188(7) Uani 1 1 d .
C6 C -0.1616(5) 0.1896(4) 0.1941(4) 0.0220(7) Uani 1 1 d .
C7 C -0.2666(5) 0.2722(4) 0.2689(4) 0.0262(8) Uani 1 1 d .
H7A H -0.3757 0.2473 0.2976 0.031 Uiso 1 1 calc R
C8 C -0.2066(5) 0.3947(4) 0.3014(4) 0.0295(8) Uani 1 1 d .
H8A H -0.2771 0.4501 0.3510 0.035 Uiso 1 1 calc R
C9 C -0.0464(5) 0.4317(4) 0.2603(4) 0.0281(8) Uani 1 1 d .
H9A H -0.0078 0.5102 0.2845 0.034 Uiso 1 1 calc R
C10 C -0.1878(5) -0.1470(4) 0.3325(4) 0.0264(8) Uani 1 1 d .
H10A H -0.1994 -0.2453 0.3178 0.032 Uiso 1 1 calc R
H10B H -0.0693 -0.1599 0.3643 0.032 Uiso 1 1 calc R
C11 C -0.3085(5) -0.1311(5) 0.4519(4) 0.0342(9) Uani 1 1 d .
H11A H -0.2800 -0.2271 0.5405 0.051 Uiso 1 1 calc R
H11B H -0.4259 -0.1208 0.4222 0.051 Uiso 1 1 calc R
H11C H -0.2957 -0.0354 0.4687 0.051 Uiso 1 1 calc R
Cl1 Cl 0.31023(11) -0.27145(10) 0.27950(9) 0.0234(2) Uani 1 1 d .
O4 O 0.2563(4) -0.1675(3) 0.3587(3) 0.0365(7) Uani 1 1 d .
O3 O 0.1722(4) -0.2472(3) 0.1745(3) 0.0316(6) Uani 1 1 d .
O2 O 0.3407(5) -0.4416(4) 0.3772(3) 0.0486(8) Uani 1 1 d .
O1 O 0.4622(4) -0.2271(5) 0.2001(4) 0.0594(10) Uani 1 1 d .
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'
O O 0.0106 0.0060 '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
N1 Cu1 N1 180.00(12) 2 .
N1 Cu1 S1 95.06(8) 2 .
N1 Cu1 S1 84.94(8) . .
N1 Cu1 S1 84.94(8) 2 2
N1 Cu1 S1 95.06(8) . 2
S1 Cu1 S1 180.00(4) . 2
N1 Cu1 O3 86.35(10) 2 .
N1 Cu1 O3 93.65(10) . .
S1 Cu1 O3 97.78(7) . .
S1 Cu1 O3 82.22(7) 2 .
N1 Cu1 O3 93.65(10) 2 2
N1 Cu1 O3 86.35(10) . 2
S1 Cu1 O3 82.22(7) . 2
S1 Cu1 O3 97.78(7) 2 2
O3 Cu1 O3 180.00(12) . 2
C6 S1 C10 102.90(16) . .
C6 S1 Cu1 96.16(12) . .
C10 S1 Cu1 107.07(12) . .
C1 N1 C5 117.7(3) . .
C1 N1 Cu1 123.1(2) . .
C5 N1 Cu1 119.2(2) . .
N1 C1 C2 124.3(3) . .
C3 C2 C1 118.7(3) . .
C2 C3 C4 119.3(3) . .
C5 C4 C3 118.6(3) . .
C5 C4 C9 118.9(3) . .
C3 C4 C9 122.4(3) . .
N1 C5 C4 121.2(3) . .
N1 C5 C6 119.4(3) . .
C4 C5 C6 119.4(3) . .
C7 C6 C5 120.3(3) . .
C7 C6 S1 120.7(3) . .
C5 C6 S1 119.1(2) . .
C6 C7 C8 119.8(3) . .
C9 C8 C7 120.6(3) . .
C8 C9 C4 120.9(3) . .
C11 C10 S1 113.1(3) . .
O1 Cl1 O2 110.9(2) . .
O1 Cl1 O4 109.58(19) . .
O2 Cl1 O4 110.72(18) . .
O1 Cl1 O3 108.48(19) . .
O2 Cl1 O3 107.92(17) . .
O4 Cl1 O3 109.14(17) . .
Cl1 O3 Cu1 131.73(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.024(3) 2
Cu1 N1 2.024(3) .
Cu1 S1 2.3904(10) .
Cu1 S1 2.3904(10) 2
Cu1 O3 2.425(3) .
Cu1 O3 2.425(3) 2
S1 C6 1.781(3) .
S1 C10 1.840(4) .
N1 C1 1.325(5) .
N1 C5 1.396(4) .
C1 C2 1.413(5) .
C2 C3 1.372(5) .
C3 C4 1.420(5) .
C4 C5 1.417(5) .
C4 C9 1.427(5) .
C5 C6 1.422(5) .
C6 C7 1.392(5) .
C7 C8 1.420(5) .
C8 C9 1.365(5) .
C10 C11 1.520(5) .
Cl1 O1 1.431(3) .
Cl1 O2 1.436(3) .
Cl1 O4 1.439(3) .
Cl1 O3 1.468(3) .
