#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:02:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179948 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/43/7024366.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_7024366
loop_
_publ_author_name
'Amoedo, Almudena'
'Carballo, Rosa'
'García-Martínez, Emilia'
'Lago, Ana Belén'
'Vázquez-López, Ezequiel M'
_publ_section_title
;
 Molecular metallocycles, acyclic metallodimers and 2D coordination
 polymers containing the twisted ligand bis(pyrimidin-2-ylthio)methane.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2385
_journal_page_last               2394
_journal_paper_doi               10.1039/b915942h
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C18 H16 Cu2 N12 O12 S4'
_chemical_formula_weight         847.75
_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                 98.560(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.859(5)
_cell_length_b                   8.1003(14)
_cell_length_c                   14.496(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3002.6(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi 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  0.0909
_diffrn_reflns_av_sigmaI/netI    0.1310
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9735
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.776
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.703066
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.807
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.807
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0474
_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)+(0.0268P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0857
_reflns_number_gt                1829
_reflns_number_total             3605
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b915942h.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7024366
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
C9 C 0.28633(16) 0.3294(5) 0.1587(3) 0.0452(11) Uani 1 1 d .
H9 H 0.2708 0.3640 0.0999 0.054 Uiso 1 1 calc R
O1 O 0.38893(10) 0.2272(3) -0.07152(16) 0.0434(7) Uani 1 1 d .
Cu1 Cu 0.368340(18) 0.23846(6) 0.05445(3) 0.03781(16) Uani 1 1 d .
S1 S 0.49330(4) 0.15730(12) 0.07411(6) 0.0359(3) Uani 1 1 d .
S2 S 0.58018(4) 0.14449(13) 0.22958(6) 0.0395(3) Uani 1 1 d .
N1 N 0.42757(12) 0.3986(4) 0.09367(19) 0.0315(7) Uani 1 1 d .
N2 N 0.51785(12) 0.4701(4) 0.1182(2) 0.0375(8) Uani 1 1 d .
C1 C 0.56334(13) 0.1561(5) 0.1037(2) 0.0339(9) Uani 1 1 d .
H1A H 0.5779 0.2558 0.0808 0.041 Uiso 1 1 calc R
H1B H 0.5778 0.0619 0.0750 0.041 Uiso 1 1 calc R
C5 C 0.47898(16) 0.3630(4) 0.0982(2) 0.0325(9) Uani 1 1 d .
C2 C 0.50436(18) 0.6240(5) 0.1367(2) 0.0437(11) Uani 1 1 d .
H2 H 0.5307 0.7018 0.1522 0.052 Uiso 1 1 calc R
C4 C 0.41531(17) 0.5545(5) 0.1116(2) 0.0398(10) Uani 1 1 d .
H4 H 0.3804 0.5838 0.1090 0.048 Uiso 1 1 calc R
C3 C 0.45352(19) 0.6724(5) 0.1340(3) 0.0462(11) Uani 1 1 d .
H3 H 0.4450 0.7807 0.1467 0.055 Uiso 1 1 calc R
O4 O 0.30666(12) 0.0734(4) 0.01036(19) 0.0629(9) Uani 1 1 d .
O5 O 0.37616(11) -0.0399(3) 0.07791(19) 0.0538(8) Uani 1 1 d .
N12 N 0.32953(15) -0.0572(5) 0.0427(2) 0.0444(9) Uani 1 1 d .
O6 O 0.30781(13) -0.1898(4) 0.0396(2) 0.0768(11) Uani 1 1 d .
N11 N 0.35792(15) 0.3383(5) -0.1167(2) 0.0504(9) Uani 1 1 d .
O3 O 0.36042(13) 0.3642(4) -0.1981(2) 0.0744(10) Uani 1 1 d .
O2 O 0.32858(12) 0.4117(4) -0.0701(2) 0.0646(9) Uani 1 1 d .
N4 N 0.66886(12) 0.2255(4) 0.1699(2) 0.0400(8) Uani 1 1 d .
N3 N 0.33553(11) 0.2691(4) 0.16905(19) 0.0334(7) Uani 1 1 d .
C6 C 0.64433(14) 0.2208(4) 0.2439(2) 0.0312(9) Uani 1 1 d .
C7 C 0.71738(16) 0.2873(5) 0.1824(3) 0.0485(12) Uani 1 1 d .
H7 H 0.7354 0.2941 0.1315 0.058 Uiso 1 1 calc R
C8 C 0.74155(16) 0.3414(5) 0.2684(3) 0.0500(11) Uani 1 1 d .
H8 H 0.7753 0.3841 0.2764 0.060 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'
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'
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
N3 C9 C8 122.4(4) . 2_655
N11 O1 Cu1 101.5(2) . .
O1 Cu1 N3 169.34(11) . .
O1 Cu1 N1 89.56(11) . .
N3 Cu1 N1 94.85(12) . .
O1 Cu1 O4 89.22(11) . .
N3 Cu1 O4 86.26(11) . .
N1 Cu1 O4 178.67(11) . .
O1 Cu1 O5 93.55(10) . .
N3 Cu1 O5 92.18(11) . .
N1 Cu1 O5 122.99(11) . .
O4 Cu1 O5 57.65(11) . .
O1 Cu1 O2 58.36(10) . .
N3 Cu1 O2 111.59(11) . .
N1 Cu1 O2 93.34(11) . .
O4 Cu1 O2 85.56(12) . .
O5 Cu1 O2 135.17(10) . .
C5 S1 C1 101.11(18) . .
C6 S2 C1 100.50(17) . .
C4 N1 C5 116.9(3) . .
C4 N1 Cu1 117.9(3) . .
C5 N1 Cu1 125.1(2) . .
C5 N2 C2 116.3(4) . .
S1 C1 S2 108.84(19) . .
N2 C5 N1 125.4(3) . .
N2 C5 S1 119.3(3) . .
N1 C5 S1 115.3(3) . .
N2 C2 C3 122.8(4) . .
N1 C4 C3 121.2(4) . .
C2 C3 C4 117.5(4) . .
N12 O4 Cu1 97.3(2) . .
N12 O5 Cu1 89.5(2) . .
O6 N12 O5 122.1(4) . .
O6 N12 O4 122.6(4) . .
O5 N12 O4 115.3(4) . .
O3 N11 O2 125.0(4) . .
O3 N11 O1 119.2(4) . .
O2 N11 O1 115.8(3) . .
N11 O2 Cu1 84.3(2) . .
C6 N4 C7 116.9(3) . .
C6 N3 C9 115.8(3) 2_655 .
C6 N3 Cu1 126.3(2) 2_655 .
C9 N3 Cu1 117.6(2) . .
N4 C6 N3 125.7(3) . 2_655
N4 C6 S2 118.2(3) . .
N3 C6 S2 116.1(3) 2_655 .
N4 C7 C8 122.1(4) . .
C9 C8 C7 117.1(4) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C9 N3 1.350(4) .
C9 C8 1.369(5) 2_655
O1 N11 1.313(4) .
O1 Cu1 1.979(2) .
Cu1 N3 1.990(3) .
Cu1 N1 2.023(3) .
Cu1 O4 2.106(3) .
Cu1 O5 2.285(3) .
Cu1 O2 2.394(3) .
S1 C5 1.753(4) .
S1 C1 1.798(4) .
S2 C6 1.753(4) .
S2 C1 1.814(3) .
N1 C4 1.337(4) .
N1 C5 1.352(4) .
N2 C5 1.326(4) .
N2 C2 1.333(4) .
C2 C3 1.367(5) .
C4 C3 1.378(5) .
O4 N12 1.267(4) .
O5 N12 1.245(4) .
N12 O6 1.210(4) .
N11 O3 1.210(4) .
N11 O2 1.240(4) .
N4 C6 1.326(4) .
N4 C7 1.338(5) .
N3 C6 1.349(4) 2_655
C6 N3 1.349(4) 2_655
C7 C8 1.380(5) .
C8 C9 1.369(5) 2_655
