#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:02:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179948 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/43/7024367.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_7024367
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            'C27 H24 Br4 Cu2 N12 S6'
_chemical_formula_weight         1155.66
_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                75.178(2)
_cell_angle_beta                 76.019(2)
_cell_angle_gamma                76.433(2)
_cell_formula_units_Z            1
_cell_length_a                   6.9410(8)
_cell_length_b                   12.1361(15)
_cell_length_c                   12.3184(15)
_cell_measurement_temperature    293(2)
_cell_volume                     956.8(2)
_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 0.867
_diffrn_measured_fraction_theta_max 0.867
_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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.1034
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5781
_diffrn_reflns_theta_full        28.01
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    5.656
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2363
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.006
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.813
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.813
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0441
_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)+(0.0375P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                2393
_reflns_number_total             4014
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b915942h.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               7024367
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
Cu Cu 0.17630(10) 0.35336(6) 0.31594(5) 0.03195(18) Uani 1 1 d .
Br1 Br -0.13119(9) 0.29526(5) 0.42838(5) 0.04555(18) Uani 1 1 d .
Br2 Br 0.33656(10) 0.51723(5) 0.22346(5) 0.04847(19) Uani 1 1 d .
S1 S 0.4944(2) 0.23046(15) 0.13492(13) 0.0478(4) Uani 1 1 d .
C1 C 0.6381(8) 0.1581(5) 0.0211(4) 0.0383(14) Uani 1 1 d .
H1A H 0.5645 0.1808 -0.0412 0.046 Uiso 1 1 calc R
H1B H 0.7654 0.1853 -0.0074 0.046 Uiso 1 1 calc R
N1 N 0.1184(6) 0.3367(3) 0.1702(3) 0.0275(10) Uani 1 1 d .
C2 C 0.2627(8) 0.2892(5) 0.0906(5) 0.0348(13) Uani 1 1 d .
N3 N 0.2391(7) 0.2847(4) -0.0120(4) 0.0400(12) Uani 1 1 d .
C4 C 0.0550(9) 0.3300(5) -0.0368(5) 0.0382(14) Uani 1 1 d .
H4 H 0.0330 0.3273 -0.1075 0.046 Uiso 1 1 calc R
C5 C -0.1018(8) 0.3800(5) 0.0370(5) 0.0363(14) Uani 1 1 d .
H5 H -0.2275 0.4120 0.0173 0.044 Uiso 1 1 calc R
C6 C -0.0647(8) 0.3807(5) 0.1413(5) 0.0367(14) Uani 1 1 d .
H6 H -0.1692 0.4125 0.1940 0.044 Uiso 1 1 calc R
S11 S 0.6905(2) 0.00338(14) 0.05997(14) 0.0468(4) Uani 1 1 d .
N11 N 0.9398(7) -0.1297(4) 0.1868(4) 0.0397(12) Uani 1 1 d .
C12 C 0.8588(8) -0.0194(5) 0.1533(4) 0.0335(13) Uani 1 1 d .
N13 N 0.8897(7) 0.0722(4) 0.1829(4) 0.0434(13) Uani 1 1 d .
C14 C 1.0198(10) 0.0480(6) 0.2544(5) 0.0541(18) Uani 1 1 d .
H14 H 1.0487 0.1086 0.2775 0.065 Uiso 1 1 calc R
C15 C 1.1117(9) -0.0639(6) 0.2944(5) 0.0505(17) Uani 1 1 d .
H15 H 1.2016 -0.0803 0.3440 0.061 Uiso 1 1 calc R
C16 C 1.0644(9) -0.1503(5) 0.2577(5) 0.0463(16) Uani 1 1 d .
H16 H 1.1231 -0.2267 0.2842 0.056 Uiso 1 1 calc R
S21 S 0.3756(3) 0.10606(14) 0.43452(14) 0.0570(5) Uani 1 1 d .
C21 C 0.4034(17) -0.0225(9) 0.5504(9) 0.042(3) Uani 0.50 1 d P
H21A H 0.3468 0.0037 0.6216 0.050 Uiso 0.50 1 calc PR
H21B H 0.3170 -0.0721 0.5445 0.050 Uiso 0.50 1 calc PR
N21 N 0.2906(7) 0.3224(4) 0.4575(4) 0.0360(11) Uani 1 1 d .
C22 C 0.3653(8) 0.2140(5) 0.5082(5) 0.0349(13) Uani 1 1 d .
N23 N 0.4292(7) 0.1844(4) 0.6066(4) 0.0390(12) Uani 1 1 d .
C24 C 0.4139(9) 0.2711(6) 0.6585(5) 0.0460(16) Uani 1 1 d .
H24 H 0.4546 0.2534 0.7286 0.055 Uiso 1 1 calc R
C25 C 0.3416(9) 0.3845(5) 0.6140(5) 0.0450(16) Uani 1 1 d .
H25 H 0.3341 0.4433 0.6515 0.054 Uiso 1 1 calc R
C26 C 0.2807(9) 0.4073(5) 0.5116(5) 0.0446(15) Uani 1 1 d .
H26 H 0.2313 0.4835 0.4785 0.054 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
N1 Cu N21 162.07(17) .
N1 Cu Br1 93.30(13) .
N21 Cu Br1 90.44(14) .
N1 Cu Br2 93.22(12) .
N21 Cu Br2 93.97(14) .
Br1 Cu Br2 144.17(4) .
N1 Cu S21 106.62(12) .
N21 Cu S21 56.39(13) .
Br1 Cu S21 83.56(5) .
Br2 Cu S21 127.69(5) .
N1 Cu S1 55.97(12) .
N21 Cu S1 108.54(13) .
Br1 Cu S1 127.73(4) .
Br2 Cu S1 84.18(4) .
S21 Cu S1 69.65(5) .
C2 S1 C1 102.5(3) .
C2 S1 Cu 67.72(18) .
C1 S1 Cu 169.53(19) .
S11 C1 S1 115.4(3) .
C6 N1 C2 115.9(4) .
C6 N1 Cu 121.4(4) .
C2 N1 Cu 122.5(3) .
N3 C2 N1 125.6(5) .
N3 C2 S1 120.9(4) .
N1 C2 S1 113.5(4) .
C2 N3 C4 116.3(5) .
N3 C4 C5 123.2(5) .
C4 C5 C6 116.8(5) .
N1 C6 C5 122.3(5) .
C12 S11 C1 101.1(3) .
C16 N11 C12 115.8(5) .
N11 C12 N13 127.6(5) .
N11 C12 S11 113.9(4) .
N13 C12 S11 118.5(4) .
C12 N13 C14 115.1(5) .
N13 C14 C15 121.8(5) .
C16 C15 C14 116.9(5) .
N11 C16 C15 122.9(5) .
C21 S21 C22 102.4(4) 2_656
C21 S21 C21 57.4(6) 2_656
C22 S21 C21 99.7(4) .
C21 S21 Cu 142.5(4) 2_656
C22 S21 Cu 66.90(18) .
C21 S21 Cu 156.1(3) .
S21 C21 S21 122.6(6) 2_656
C26 N21 C22 116.9(5) .
C26 N21 Cu 121.7(4) .
C22 N21 Cu 121.2(4) .
N23 C22 N21 125.4(5) .
N23 C22 S21 119.3(4) .
N21 C22 S21 115.3(4) .
C22 N23 C24 115.9(5) .
N23 C24 C25 123.4(5) .
C24 C25 C26 116.7(5) .
N21 C26 C25 121.7(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu N1 1.999(4) .
Cu N21 2.002(4) .
Cu Br1 2.3977(10) .
Cu Br2 2.3993(10) .
Cu S21 3.1370(17) .
Cu S1 3.1385(16) .
S1 C2 1.755(5) .
S1 C1 1.810(5) .
C1 S11 1.786(5) .
N1 C6 1.353(6) .
N1 C2 1.357(6) .
C2 N3 1.329(6) .
N3 C4 1.342(7) .
C4 C5 1.369(7) .
C5 C6 1.373(7) .
S11 C12 1.761(5) .
N11 C16 1.314(7) .
N11 C12 1.325(6) .
C12 N13 1.330(6) .
N13 C14 1.343(7) .
C14 C15 1.378(8) .
C15 C16 1.373(8) .
S21 C21 1.651(11) 2_656
S21 C22 1.754(5) .
S21 C21 1.833(11) .
C21 S21 1.651(11) 2_656
N21 C26 1.343(6) .
N21 C22 1.344(6) .
C22 N23 1.326(6) .
N23 C24 1.337(7) .
C24 C25 1.368(8) .
C25 C26 1.368(7) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C1 H1A N3 0.97 2.31 2.902(7) 118.9
C6 H6 Br1 0.93 2.92 3.370(6) 111.2
C21 H21A N23 0.97 2.35 2.823(12) 109.6
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 Cu S1 C2 2.8(2) . .
N21 Cu S1 C2 172.7(2) . .
Br1 Cu S1 C2 67.1(2) . .
Br2 Cu S1 C2 -95.0(2) . .
S21 Cu S1 C2 131.1(2) . .
N1 Cu S1 C1 -18.3(11) . .
N21 Cu S1 C1 151.5(11) . .
Br1 Cu S1 C1 45.9(11) . .
Br2 Cu S1 C1 -116.2(11) . .
S21 Cu S1 C1 109.9(11) . .
C2 S1 C1 S11 -111.4(3) . .
Cu S1 C1 S11 -91.4(11) . .
N21 Cu N1 C6 148.4(6) . .
Br1 Cu N1 C6 46.7(4) . .
Br2 Cu N1 C6 -98.1(4) . .
S21 Cu N1 C6 130.9(4) . .
S1 Cu N1 C6 -178.8(5) . .
N21 Cu N1 C2 -36.8(8) . .
Br1 Cu N1 C2 -138.5(4) . .
Br2 Cu N1 C2 76.7(4) . .
S21 Cu N1 C2 -54.3(4) . .
S1 Cu N1 C2 -4.0(3) . .
C6 N1 C2 N3 1.3(8) . .
Cu N1 C2 N3 -173.8(4) . .
C6 N1 C2 S1 -178.4(4) . .
Cu N1 C2 S1 6.5(6) . .
C1 S1 C2 N3 -7.3(5) . .
Cu S1 C2 N3 176.5(5) . .
C1 S1 C2 N1 172.4(4) . .
Cu S1 C2 N1 -3.8(3) . .
N1 C2 N3 C4 -0.9(8) . .
S1 C2 N3 C4 178.7(4) . .
C2 N3 C4 C5 0.8(8) . .
N3 C4 C5 C6 -1.1(8) . .
C2 N1 C6 C5 -1.5(8) . .
Cu N1 C6 C5 173.6(4) . .
C4 C5 C6 N1 1.4(8) . .
S1 C1 S11 C12 -68.2(4) . .
C16 N11 C12 N13 0.2(9) . .
C16 N11 C12 S11 -179.2(4) . .
C1 S11 C12 N11 -173.4(4) . .
C1 S11 C12 N13 7.1(5) . .
N11 C12 N13 C14 0.6(9) . .
S11 C12 N13 C14 179.9(5) . .
C12 N13 C14 C15 -0.7(9) . .
N13 C14 C15 C16 0.1(10) . .
C12 N11 C16 C15 -0.9(9) . .
C14 C15 C16 N11 0.8(10) . .
N1 Cu S21 C21 95.9(7) . 2_656
N21 Cu S21 C21 -77.7(7) . 2_656
Br1 Cu S21 C21 -172.5(7) . 2_656
Br2 Cu S21 C21 -11.8(7) . 2_656
S1 Cu S21 C21 53.1(6) . 2_656
N1 Cu S21 C22 176.0(2) . .
N21 Cu S21 C22 2.4(3) . .
Br1 Cu S21 C22 -92.5(2) . .
Br2 Cu S21 C22 68.3(2) . .
S1 Cu S21 C22 133.2(2) . .
N1 Cu S21 C21 -124.7(9) . .
N21 Cu S21 C21 61.7(9) . .
Br1 Cu S21 C21 -33.1(9) . .
Br2 Cu S21 C21 127.6(9) . .
S1 Cu S21 C21 -167.5(9) . .
C21 S21 C21 S21 0.0 2_656 2_656
C22 S21 C21 S21 -98.6(7) . 2_656
Cu S21 C21 S21 -152.0(4) . 2_656
N1 Cu N21 C26 162.2(5) . .
Br1 Cu N21 C26 -95.7(5) . .
Br2 Cu N21 C26 48.7(5) . .
S21 Cu N21 C26 -177.6(5) . .
S1 Cu N21 C26 133.9(4) . .
N1 Cu N21 C22 -23.5(9) . .
Br1 Cu N21 C22 78.6(4) . .
Br2 Cu N21 C22 -137.0(4) . .
S21 Cu N21 C22 -3.3(4) . .
S1 Cu N21 C22 -51.8(5) . .
C26 N21 C22 N23 0.2(9) . .
Cu N21 C22 N23 -174.4(4) . .
C26 N21 C22 S21 -179.9(4) . .
Cu N21 C22 S21 5.5(6) . .
C21 S21 C22 N23 -41.2(6) 2_656 .
C21 S21 C22 N23 17.4(6) . .
Cu S21 C22 N23 176.7(5) . .
C21 S21 C22 N21 138.9(5) 2_656 .
C21 S21 C22 N21 -162.6(6) . .
Cu S21 C22 N21 -3.3(4) . .
N21 C22 N23 C24 0.9(9) . .
S21 C22 N23 C24 -179.0(5) . .
C22 N23 C24 C25 -1.3(9) . .
N23 C24 C25 C26 0.8(10) . .
C22 N21 C26 C25 -0.8(9) . .
Cu N21 C26 C25 173.8(4) . .
C24 C25 C26 N21 0.3(9) . .
