#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:51:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180017 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/11/7031133.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_7031133
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            'C20 H18 Cl Cu N2 O4 S2'
_chemical_formula_weight         513.47
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 113.533(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3793(19)
_cell_length_b                   12.872(2)
_cell_length_c                   14.528(3)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.47
_cell_measurement_theta_min      5.58
_cell_volume                     2122.4(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3989
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.39
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.382
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0327
_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)+(0.0443P)²+2.0066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0899
_reflns_number_gt                2426
_reflns_number_total             2814
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b208120m.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        2122.3(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7031133
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 0.5000 0.11713(3) 0.2500 0.02673(10) Uani 1 2 d S
S1 S 0.47354(4) 0.21021(3) 0.37652(3) 0.02236(11) Uani 1 1 d .
N1 N 0.64319(15) 0.05318(13) 0.35824(11) 0.0273(3) Uani 1 1 d .
C1 C 0.7112(2) -0.0177(2) 0.34185(19) 0.0459(6) Uani 1 1 d .
H1A H 0.6871 -0.0454 0.2776 0.055 Uiso 1 1 calc R
C2 C 0.8177(2) -0.0534(2) 0.4162(2) 0.0548(7) Uani 1 1 d .
H2A H 0.8629 -0.1024 0.4004 0.066 Uiso 1 1 calc R
C3 C 0.8541(2) -0.0156(2) 0.51132(19) 0.0447(6) Uani 1 1 d .
H3A H 0.9239 -0.0391 0.5614 0.054 Uiso 1 1 calc R
C4 C 0.78472(16) 0.05995(16) 0.53338(14) 0.0289(4) Uani 1 1 d .
C5 C 0.81589(18) 0.10332(18) 0.63082(15) 0.0357(5) Uani 1 1 d .
H5A H 0.8844 0.0815 0.6834 0.043 Uiso 1 1 calc R
C6 C 0.74641(19) 0.17635(18) 0.64768(14) 0.0362(5) Uani 1 1 d .
H6A H 0.7681 0.2041 0.7117 0.043 Uiso 1 1 calc R
C7 C 0.64170(18) 0.21051(15) 0.56906(13) 0.0280(4) Uani 1 1 d .
H7A H 0.5956 0.2611 0.5815 0.034 Uiso 1 1 calc R
C8 C 0.60748(14) 0.16925(13) 0.47405(12) 0.0194(3) Uani 1 1 d .
C9 C 0.67861(15) 0.09285(13) 0.45387(13) 0.0208(3) Uani 1 1 d .
C10 C 0.36873(18) 0.1378(2) 0.41148(18) 0.0427(6) Uani 1 1 d .
H10A H 0.3556 0.1742 0.4637 0.064 Uiso 1 1 calc R
H10B H 0.4000 0.0700 0.4350 0.064 Uiso 1 1 calc R
H10C H 0.2955 0.1310 0.3540 0.064 Uiso 1 1 calc R
Cl1 Cl 1.0000 -0.19060(6) 0.7500 0.03050(15) Uani 1 2 d S
O2 O 1.07561(15) -0.12579(15) 0.72008(13) 0.0446(4) Uani 1 1 d .
O1 O 0.9282(2) -0.2527(2) 0.66597(18) 0.0734(7) 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 131.82(10) 2_655 .
N1 Cu1 S1 118.01(5) 2_655 .
N1 Cu1 S1 87.21(5) . .
N1 Cu1 S1 87.21(5) 2_655 2_655
N1 Cu1 S1 118.01(5) . 2_655
S1 Cu1 S1 117.94(3) . 2_655
C8 S1 C10 99.62(9) . .
C8 S1 Cu1 95.53(6) . .
C10 S1 Cu1 107.26(9) . .
C1 N1 C9 117.85(18) . .
C1 N1 Cu1 124.35(15) . .
C9 N1 Cu1 117.52(12) . .
N1 C1 C2 123.7(2) . .
C3 C2 C1 119.4(2) . .
C2 C3 C4 119.4(2) . .
C3 C4 C9 117.85(19) . .
C3 C4 C5 123.08(19) . .
C9 C4 C5 119.07(19) . .
C6 C5 C4 120.65(18) . .
C5 C6 C7 120.76(18) . .
C8 C7 C6 120.37(19) . .
C7 C8 C9 120.23(16) . .
C7 C8 S1 119.99(14) . .
C9 C8 S1 119.78(12) . .
N1 C9 C4 121.81(17) . .
N1 C9 C8 119.27(15) . .
C4 C9 C8 118.92(16) . .
O1 Cl1 O1 112.2(3) . 2_756
O1 Cl1 O2 108.82(13) . 2_756
O1 Cl1 O2 108.76(12) 2_756 2_756
O1 Cl1 O2 108.76(12) . .
O1 Cl1 O2 108.82(13) 2_756 .
O2 Cl1 O2 109.43(16) 2_756 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.0165(16) 2_655
Cu1 N1 2.0165(16) .
Cu1 S1 2.3242(6) .
Cu1 S1 2.3242(6) 2_655
S1 C8 1.7773(17) .
S1 C10 1.827(2) .
N1 C1 1.325(3) .
N1 C9 1.377(2) .
C1 C2 1.407(3) .
C2 C3 1.361(4) .
C3 C4 1.416(3) .
C4 C9 1.424(2) .
C4 C5 1.424(3) .
C5 C6 1.361(3) .
C6 C7 1.413(3) .
C7 C8 1.378(2) .
C8 C9 1.426(2) .
Cl1 O1 1.432(2) .
Cl1 O1 1.4324(19) 2_756
Cl1 O2 1.4442(17) 2_756
Cl1 O2 1.4442(17) .
