#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:02:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179948 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/43/7024368.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_7024368
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            'C13 H14 Cu N4 O4 S2'
_chemical_formula_weight         417.94
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 90.606(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0986(12)
_cell_length_b                   7.6458(11)
_cell_length_c                   27.468(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1700.7(4)
_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 0.932
_diffrn_measured_fraction_theta_max 0.932
_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  0.0990
_diffrn_reflns_av_sigmaI/netI    0.2539
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            9195
_diffrn_reflns_theta_full        28.12
_diffrn_reflns_theta_max         28.12
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    1.555
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.798226
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             852
_exptl_crystal_size_max          .16
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .13
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.739
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.739
_refine_ls_R_factor_all          0.1866
_refine_ls_R_factor_gt           0.0535
_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)+(0.0067P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                1486
_reflns_number_total             3873
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b915942h.txt
_cod_data_source_block           6
_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      P21/c
_cod_database_code               7024368
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.07525(8) -0.08880(9) 0.03402(2) 0.03133(19) Uani 1 1 d .
S1 S 0.30371(19) -0.01206(19) 0.14265(5) 0.0441(4) Uani 1 1 d .
S2 S 0.3348(2) -0.0790(2) 0.25189(5) 0.0577(5) Uani 1 1 d .
O1 O -0.0238(4) 0.0764(5) 0.07888(12) 0.0451(10) Uani 1 1 d .
O2 O 0.1489(4) -0.2328(5) -0.02046(13) 0.0453(11) Uani 1 1 d .
O5 O 0.2578(4) 0.0681(5) 0.02090(12) 0.0432(10) Uani 1 1 d .
O6 O -0.1305(4) -0.2215(5) 0.03746(13) 0.0450(11) Uani 1 1 d .
N1 N 0.2021(5) -0.2650(6) 0.08714(14) 0.0327(12) Uani 1 1 d .
N2 N 0.3726(6) -0.3502(6) 0.15412(16) 0.0460(14) Uani 1 1 d .
N3 N 0.1947(7) 0.1220(8) 0.31377(18) 0.0654(17) Uani 1 1 d .
N4 N 0.2382(6) 0.2487(7) 0.23656(17) 0.0478(14) Uani 1 1 d .
C1 C 0.4320(6) -0.0220(7) 0.19594(17) 0.0450(16) Uani 1 1 d .
H1A H 0.4842 0.0913 0.2002 0.054 Uiso 1 1 calc R
H1B H 0.5191 -0.1062 0.1901 0.054 Uiso 1 1 calc R
C2 C 0.3598(7) -0.5133(8) 0.1396(2) 0.0525(18) Uani 1 1 d .
H2 H 0.4160 -0.5987 0.1573 0.063 Uiso 1 1 calc R
C3 C 0.2680(7) -0.5648(8) 0.09981(19) 0.0502(17) Uani 1 1 d .
H3 H 0.2587 -0.6817 0.0908 0.060 Uiso 1 1 calc R
C4 C 0.1916(7) -0.4353(8) 0.07429(17) 0.0427(15) Uani 1 1 d .
H4 H 0.1295 -0.4650 0.0468 0.051 Uiso 1 1 calc R
C5 C 0.2922(6) -0.2346(7) 0.12600(19) 0.0312(14) Uani 1 1 d .
C6 C 0.2455(6) 0.1204(8) 0.2686(2) 0.0451(16) Uani 1 1 d .
C7 C 0.1692(7) 0.3934(9) 0.2529(2) 0.0633(19) Uani 1 1 d .
H7 H 0.1588 0.4870 0.2315 0.076 Uiso 1 1 calc R
C8 C 0.1120(7) 0.4153(10) 0.2991(3) 0.068(2) Uani 1 1 d .
H8 H 0.0658 0.5196 0.3099 0.082 Uiso 1 1 calc R
C9 C 0.1283(8) 0.2710(12) 0.3283(3) 0.076(2) Uani 1 1 d .
H9 H 0.0905 0.2781 0.3601 0.091 Uiso 1 1 calc R
C30 C -0.2008(7) 0.3052(8) 0.10208(19) 0.078(2) Uani 1 1 d .
H30A H -0.1661 0.2668 0.1339 0.117 Uiso 1 1 calc R
H30B H -0.3182 0.2916 0.0988 0.117 Uiso 1 1 calc R
H30C H -0.1721 0.4261 0.0979 0.117 Uiso 1 1 calc R
C31 C -0.1162(7) 0.1975(8) 0.0641(2) 0.0378(15) Uani 1 1 d .
C34 C 0.2534(7) 0.1820(7) -0.0120(2) 0.0380(15) Uani 1 1 d .
C35 C 0.4132(7) 0.2756(7) -0.0227(2) 0.069(2) Uani 1 1 d .
H35A H 0.4980 0.2345 -0.0008 0.103 Uiso 1 1 calc R
H35B H 0.3984 0.3991 -0.0183 0.103 Uiso 1 1 calc R
H35C H 0.4448 0.2525 -0.0556 0.103 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'
Cu Cu 0.3201 1.2651 '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'
H H 0.0000 0.0000 '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
O5 Cu1 O1 92.09(16) . .
O5 Cu1 O6 169.01(15) . .
O1 Cu1 O6 87.07(15) . .
O5 Cu1 O2 88.09(15) . .
O1 Cu1 O2 169.10(14) . .
O6 Cu1 O2 90.68(16) . .
O5 Cu1 N1 98.54(16) . .
O1 Cu1 N1 99.68(15) . .
O6 Cu1 N1 92.40(16) . .
O2 Cu1 N1 91.06(15) . .
O5 Cu1 Cu1 84.04(11) . 3
O1 Cu1 Cu1 85.58(11) . 3
O6 Cu1 Cu1 84.97(11) . 3
O2 Cu1 Cu1 83.61(11) . 3
N1 Cu1 Cu1 174.02(12) . 3
C5 S1 C1 101.5(2) . .
C6 S2 C1 101.5(3) . .
C31 O1 Cu1 121.5(4) . .
C31 O2 Cu1 123.1(4) 3 .
C34 O5 Cu1 123.1(4) . .
C34 O6 Cu1 121.5(4) 3 .
C5 N1 C4 114.6(4) . .
C5 N1 Cu1 132.6(4) . .
C4 N1 Cu1 112.6(3) . .
C2 N2 C5 114.6(5) . .
C6 N3 C9 115.2(6) . .
C6 N4 C7 114.3(5) . .
S1 C1 S2 117.2(3) . .
N2 C2 C3 123.6(6) . .
C4 C3 C2 116.2(6) . .
N1 C4 C3 122.7(5) . .
N1 C5 N2 128.2(5) . .
N1 C5 S1 114.2(4) . .
N2 C5 S1 117.6(4) . .
N3 C6 N4 127.7(6) . .
N3 C6 S2 113.0(5) . .
N4 C6 S2 119.3(5) . .
N4 C7 C8 124.6(7) . .
C7 C8 C9 114.4(7) . .
N3 C9 C8 123.7(7) . .
O2 C31 O1 126.0(5) 3 .
O2 C31 C30 116.9(5) 3 .
O1 C31 C30 117.0(5) . .
O6 C34 O5 126.0(6) 3 .
O6 C34 C35 117.2(6) 3 .
O5 C34 C35 116.7(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O5 1.940(4) .
Cu1 O1 1.944(4) .
Cu1 O6 1.954(4) .
Cu1 O2 1.956(3) .
Cu1 N1 2.228(4) .
Cu1 Cu1 2.6028(13) 3
S1 C5 1.764(5) .
S1 C1 1.788(5) .
S2 C6 1.750(6) .
S2 C1 1.788(5) .
O1 C31 1.255(6) .
O2 C31 1.254(6) 3
O5 C34 1.256(6) .
O6 C34 1.247(6) 3
N1 C5 1.307(6) .
N1 C4 1.352(6) .
N2 C2 1.313(6) .
N2 C5 1.338(6) .
N3 C6 1.312(6) .
N3 C9 1.323(8) .
N4 C6 1.319(6) .
N4 C7 1.321(7) .
C2 C3 1.374(7) .
C3 C4 1.359(7) .
C7 C8 1.365(7) .
C8 C9 1.370(9) .
C30 C31 1.500(7) .
C31 O2 1.254(6) 3
C34 O6 1.247(6) 3
C34 C35 1.510(7) .
