#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:22:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180424 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/93/7209323.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_7209323
loop_
_publ_author_name
'Ana B. Caballero'
'Antonio Rodríguez-Diéguez'
'Elisa Barea'
'Miguel Quirós'
'Juan M. Salas'
_publ_contact_author_email       antonio5@ugr.es
_publ_contact_author_name        'Antonio Rodríguez-Diéguez'
_publ_section_title
;
 Influence of Pseudohalide Ligands on the Structural Versatility and
 Properties of Novel Ternary Metal Complexes with
 1,2,4-Triazolo[1,5-a]pyrimidine
;
_journal_name_full               CrystEngComm
_journal_page_first              3038
_journal_page_last               3045
_journal_paper_doi               10.1039/c003285a
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C24 H20 Co2 N20 O2 S4'
_chemical_formula_weight         866.70
_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                 116.431(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.510(3)
_cell_length_b                   12.902(3)
_cell_length_c                   12.175(3)
_cell_measurement_reflns_used    1470
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.38
_cell_measurement_theta_min      2.41
_cell_volume                     1759.7(7)
_computing_cell_refinement       'Bruker APEXII'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker APEXII'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       'φ and ω 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  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16630
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    1.238
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3038
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0387
_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)+(0.0355P)²+0.9317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0911
_reflns_number_gt                2373
_reflns_number_total             3038
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cpd3.cif
_cod_data_source_block           compound3
_cod_original_cell_volume        1759.8(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7209323
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
Co1 Co 0.5000 0.5000 0.5000 0.02308(15) Uani 1 2 d S
Co2 Co 0.0000 0.5000 0.5000 0.02648(16) Uani 1 2 d S
N1A N 0.1275(2) 0.4821(2) 0.4260(2) 0.0358(6) Uani 1 1 d .
C2A C 0.2429(3) 0.5024(2) 0.4868(3) 0.0366(7) Uani 1 1 d .
H2A H 0.2758 0.5265 0.5673 0.044 Uiso 1 1 d R
N3A N 0.3111(2) 0.48644(18) 0.4267(2) 0.0312(6) Uani 1 1 d .
C3AA C 0.2306(3) 0.4528(2) 0.3161(3) 0.0291(7) Uani 1 1 d .
N4A N 0.2491(2) 0.4271(2) 0.2192(2) 0.0387(6) Uani 1 1 d .
C5A C 0.1526(3) 0.3946(3) 0.1218(3) 0.0518(10) Uani 1 1 d .
H5A H 0.1621 0.3744 0.0528 0.062 Uiso 1 1 d R
C6A C 0.0376(3) 0.3886(3) 0.1171(3) 0.0536(10) Uani 1 1 d .
H6A H -0.0269 0.3648 0.0464 0.064 Uiso 1 1 d R
C7A C 0.0199(3) 0.4175(3) 0.2155(3) 0.0454(9) Uani 1 1 d .
H7A H -0.0560 0.4157 0.2146 0.055 Uiso 1 1 d R
N8A N 0.1196(2) 0.44928(19) 0.3155(2) 0.0312(6) Uani 1 1 d .
N1B N 0.4933(3) 0.7925(2) 0.3296(3) 0.0545(8) Uani 1 1 d .
C2B C 0.5210(3) 0.6947(3) 0.3580(3) 0.0451(9) Uani 1 1 d .
H2B H 0.5640 0.6566 0.3251 0.054 Uiso 1 1 d R
N3B N 0.4841(2) 0.65237(19) 0.4382(2) 0.0326(6) Uani 1 1 d .
C3AB C 0.4285(3) 0.7312(2) 0.4636(3) 0.0341(7) Uani 1 1 d .
N4B N 0.3775(2) 0.7333(2) 0.5407(2) 0.0421(7) Uani 1 1 d .
C5B C 0.3292(3) 0.8230(3) 0.5479(3) 0.0554(10) Uani 1 1 d .
H5B H 0.2919 0.8276 0.5999 0.067 Uiso 1 1 d R
C6B C 0.3307(4) 0.9116(3) 0.4816(4) 0.0615(11) Uani 1 1 d .
H6B H 0.2954 0.9728 0.4903 0.074 Uiso 1 1 d R
C7B C 0.3842(4) 0.9078(3) 0.4054(3) 0.0548(10) Uani 1 1 d .
H7B H 0.3869 0.9652 0.3601 0.066 Uiso 1 1 d R
N8B N 0.4335(3) 0.8160(2) 0.3982(2) 0.0415(7) Uani 1 1 d .
N1T N 0.0802(3) 0.6374(2) 0.5772(3) 0.0464(7) Uani 1 1 d .
C1T C 0.1079(3) 0.7103(3) 0.6387(3) 0.0391(8) Uani 1 1 d .
S1 S 0.14715(11) 0.81137(8) 0.72709(10) 0.0697(3) Uani 1 1 d .
N2T N 0.1185(2) 0.4252(2) 0.6569(3) 0.0467(7) Uani 1 1 d .
C2T C 0.1842(3) 0.3809(3) 0.7415(3) 0.0433(8) Uani 1 1 d .
S2 S 0.27788(12) 0.32031(9) 0.86398(11) 0.0905(5) Uani 1 1 d .
O1W O 0.4986(2) 0.45490(17) 0.33351(19) 0.0360(5) Uani 1 1 d D
H11W H 0.4299(14) 0.442(3) 0.282(2) 0.043 Uiso 1 1 d D
H12W H 0.529(3) 0.3972(13) 0.340(3) 0.043 Uiso 1 1 d 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'
Co Co 0.3494 0.9721 '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
N3B Co1 N3B 180.0 3_666 .
N3B Co1 O1W 92.62(9) 3_666 .
N3B Co1 O1W 87.38(9) . .
N3B Co1 O1W 87.38(9) 3_666 3_666
N3B Co1 O1W 92.62(9) . 3_666
O1W Co1 O1W 180.000(1) . 3_666
N3B Co1 N3A 89.05(9) 3_666 .
N3B Co1 N3A 90.95(9) . .
O1W Co1 N3A 92.39(9) . .
O1W Co1 N3A 87.61(9) 3_666 .
N3B Co1 N3A 90.95(9) 3_666 3_666
N3B Co1 N3A 89.05(9) . 3_666
O1W Co1 N3A 87.61(9) . 3_666
O1W Co1 N3A 92.39(9) 3_666 3_666
N3A Co1 N3A 180.00(14) . 3_666
N1T Co2 N1T 180.00(8) 3_566 .
N1T Co2 N2T 91.35(11) 3_566 .
N1T Co2 N2T 88.65(11) . .
N1T Co2 N2T 88.65(11) 3_566 3_566
N1T Co2 N2T 91.35(11) . 3_566
N2T Co2 N2T 180.0 . 3_566
N1T Co2 N1A 89.00(10) 3_566 3_566
N1T Co2 N1A 91.00(10) . 3_566
N2T Co2 N1A 91.37(10) . 3_566
N2T Co2 N1A 88.63(10) 3_566 3_566
N1T Co2 N1A 91.00(10) 3_566 .
N1T Co2 N1A 89.00(10) . .
N2T Co2 N1A 88.63(10) . .
N2T Co2 N1A 91.37(10) 3_566 .
N1A Co2 N1A 180.0 3_566 .
C2A N1A N8A 101.3(2) . .
C2A N1A Co2 124.6(2) . .
N8A N1A Co2 134.12(18) . .
N1A C2A N3A 117.2(3) . .
N1A C2A H2A 121.1 . .
N3A C2A H2A 121.7 . .
C3AA N3A C2A 102.5(2) . .
C3AA N3A Co1 130.1(2) . .
C2A N3A Co1 127.23(19) . .
N4A C3AA N3A 127.9(3) . .
N4A C3AA N8A 123.5(3) . .
N3A C3AA N8A 108.6(2) . .
C5A N4A C3AA 114.8(3) . .
N4A C5A C6A 123.8(3) . .
N4A C5A H5A 117.4 . .
C6A C5A H5A 118.7 . .
C7A C6A C5A 120.6(3) . .
C7A C6A H6A 119.3 . .
C5A C6A H6A 120.1 . .
N8A C7A C6A 115.2(3) . .
N8A C7A H7A 122.3 . .
C6A C7A H7A 122.6 . .
C7A N8A N1A 127.4(3) . .
C7A N8A C3AA 122.1(3) . .
N1A N8A C3AA 110.5(2) . .
C2B N1B N8B 101.7(3) . .
N1B C2B N3B 116.0(3) . .
N1B C2B H2B 121.6 . .
N3B C2B H2B 122.4 . .
C3AB N3B C2B 103.7(3) . .
C3AB N3B Co1 127.4(2) . .
C2B N3B Co1 128.9(2) . .
N3B C3AB N4B 129.0(3) . .
N3B C3AB N8B 108.0(3) . .
N4B C3AB N8B 123.0(3) . .
C5B N4B C3AB 115.7(3) . .
N4B C5B C6B 123.3(4) . .
N4B C5B H5B 118.5 . .
C6B C5B H5B 118.2 . .
C7B C6B C5B 119.8(3) . .
C7B C6B H6B 120.5 . .
C5B C6B H6B 119.6 . .
N8B C7B C6B 116.7(3) . .
N8B C7B H7B 121.2 . .
C6B C7B H7B 122.0 . .
C7B N8B C3AB 121.4(3) . .
C7B N8B N1B 128.0(3) . .
C3AB N8B N1B 110.6(3) . .
C1T N1T Co2 161.3(3) . .
N1T C1T S1 179.0(3) . .
C2T N2T Co2 177.7(3) . .
N2T C2T S2 178.6(3) . .
Co1 O1W H11W 110(2) . .
Co1 O1W H12W 111(2) . .
H11W O1W H12W 100(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N3B 2.083(2) 3_666
Co1 N3B 2.083(2) .
Co1 O1W 2.101(2) .
Co1 O1W 2.101(2) 3_666
Co1 N3A 2.129(2) .
Co1 N3A 2.129(2) 3_666
Co2 N1T 2.048(3) 3_566
Co2 N1T 2.048(3) .
Co2 N2T 2.063(3) .
Co2 N2T 2.063(3) 3_566
Co2 N1A 2.166(3) 3_566
Co2 N1A 2.166(3) .
N1A C2A 1.323(4) .
N1A N8A 1.371(3) .
C2A N3A 1.365(4) .
C2A H2A 0.9309 .
N3A C3AA 1.345(4) .
C3AA N4A 1.341(4) .
C3AA N8A 1.386(4) .
N4A C5A 1.329(4) .
C5A C6A 1.416(5) .
C5A H5A 0.9369 .
C6A C7A 1.364(5) .
C6A H6A 0.9315 .
C7A N8A 1.362(4) .
C7A H7A 0.9445 .
N1B C2B 1.314(4) .
N1B N8B 1.381(4) .
C2B N3B 1.365(4) .
C2B H2B 0.9404 .
N3B C3AB 1.344(4) .
C3AB N4B 1.350(4) .
C3AB N8B 1.371(4) .
N4B C5B 1.325(4) .
C5B C6B 1.405(5) .
C5B H5B 0.9421 .
C6B C7B 1.365(5) .
C6B H6B 0.9349 .
C7B N8B 1.355(4) .
C7B H7B 0.9329 .
N1T C1T 1.155(4) .
C1T S1 1.621(4) .
N2T C2T 1.144(4) .
C2T S2 1.629(4) .
O1W H11W 0.823(10) .
O1W H12W 0.822(10) .
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
_geom_hbond_site_symmetry_A
O1W H11W N4A 0.823(10) 2.051(17) 2.819(4) 155(3) .
O1W H12W N4B 0.822(10) 2.19(2) 2.921(3) 147(3) 3_666
