#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/73/7207390.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_7207390
loop_
_publ_author_name
'Cui, Jiehu'
'Huang, Liangfang'
'Lu, Zhenzhong'
'Li, Yizhi'
'Guo, Zijian'
'Zheng, Hegen'
_publ_section_title
;
 Synthesis and properties of five unexpected copper complexes with
 ring-cleavage of 3,6-di-2-pyridyl-1,2,4,5--tetrazine by one pot in situ
 hydrothermal reaction
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              2258
_journal_paper_doi               10.1039/c2ce05785a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         ' C12 H14 Cu2 N4 O9 S '
_chemical_formula_sum            'C12 H14 Cu2 N4 O9 S'
_chemical_formula_weight         517.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.3702(14)
_cell_length_b                   17.100(2)
_cell_length_c                   17.374(2)
_cell_measurement_reflns_used    4912
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.756
_cell_measurement_theta_min      2.3445
_cell_volume                     3378.0(7)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15739
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    2.702
_exptl_absorpt_correction_T_max  0.567
_exptl_absorpt_correction_T_min  0.449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2080.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0599P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                2470
_reflns_number_total             2969
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce05785a.txt
_cod_data_source_block           pbca
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     '-P 2ac 2ab '
_cod_original_sg_symbol_H-M      Pbca
_cod_original_formula_sum        ' C12 H14 Cu2 N4 O9 S '
_cod_database_code               7207390
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
C1 C 0.6029(3) 0.1324(2) 0.3434(2) 0.0288(8) Uani 1 1 d .
C2 C 0.5629(4) 0.1737(2) 0.2807(2) 0.0366(10) Uani 1 1 d .
H2 H 0.4927 0.2015 0.2831 0.044 Uiso 1 1 calc R
C3 C 0.6295(4) 0.1731(2) 0.2142(2) 0.0434(11) Uani 1 1 d .
H3 H 0.6043 0.2000 0.1707 0.052 Uiso 1 1 calc R
C4 C 0.7325(4) 0.1325(3) 0.2130(2) 0.0458(11) Uani 1 1 d .
H4A H 0.7785 0.1317 0.1687 0.055 Uiso 1 1 calc R
C5 C 0.7679(4) 0.0925(2) 0.2778(2) 0.0421(11) Uani 1 1 d .
H5A H 0.8383 0.0649 0.2766 0.051 Uiso 1 1 calc R
C6 C 0.5385(3) 0.13098(19) 0.4170(2) 0.0263(8) Uani 1 1 d .
C7 C 0.5402(3) 0.0667(2) 0.6059(2) 0.0276(8) Uani 1 1 d .
C8 C 0.4514(3) 0.0921(2) 0.6646(2) 0.0297(9) Uani 1 1 d .
C9 C 0.4578(4) 0.0718(3) 0.7402(2) 0.0455(11) Uani 1 1 d .
H9 H 0.5191 0.0403 0.7574 0.055 Uiso 1 1 calc R
C10 C 0.3740(4) 0.0977(3) 0.7911(3) 0.0514(12) Uani 1 1 d .
H10 H 0.3776 0.0836 0.8427 0.062 Uiso 1 1 calc R
C11 C 0.2853(4) 0.1444(3) 0.7645(3) 0.0499(12) Uani 1 1 d .
H11 H 0.2284 0.1635 0.7981 0.060 Uiso 1 1 calc R
C12 C 0.2813(4) 0.1629(2) 0.6877(3) 0.0416(11) Uani 1 1 d .
H12 H 0.2198 0.1936 0.6695 0.050 Uiso 1 1 calc R
Cu1 Cu 0.73860(4) 0.03746(2) 0.44099(3) 0.02635(16) Uani 1 1 d .
Cu2 Cu 0.38654(4) 0.16688(3) 0.52814(3) 0.03054(16) Uani 1 1 d .
N1 N 0.7042(3) 0.09232(17) 0.34258(17) 0.0313(7) Uani 1 1 d .
N2 N 0.5884(3) 0.09041(17) 0.47330(16) 0.0245(7) Uani 1 1 d .
N3 N 0.5196(3) 0.09844(17) 0.53940(16) 0.0258(7) Uani 1 1 d .
N4 N 0.3629(3) 0.13806(17) 0.63835(18) 0.0307(7) Uani 1 1 d .
O1 O 0.5370(2) 0.41732(14) 0.56476(15) 0.0325(6) Uani 1 1 d .
O2 O 0.5514(3) 0.34774(16) 0.44584(17) 0.0441(7) Uani 1 1 d .
O3 O 0.4892(3) 0.28061(14) 0.55909(17) 0.0479(8) Uani 1 1 d .
O4 O 0.2509(2) 0.23462(16) 0.5106(2) 0.0529(9) Uani 1 1 d .
H4B H 0.2091 0.2363 0.5512 0.063 Uiso 1 1 d R
H4C H 0.2093 0.2157 0.4745 0.063 Uiso 1 1 d R
O5 O 0.8755(2) -0.01399(14) 0.39161(14) 0.0328(6) Uani 1 1 d .
H5B H 0.9275 -0.0227 0.4257 0.049 Uiso 1 1 d R
H5C H 0.8538 -0.0571 0.3717 0.049 Uiso 1 1 d R
O6 O 0.7422(2) -0.03971(14) 0.52241(15) 0.0298(6) Uani 1 1 d .
H6A H 0.8028 -0.0683 0.5173 0.045 Uiso 1 1 d R
H6B H 0.7446 -0.0167 0.5658 0.045 Uiso 1 1 d R
O7 O 0.3607(2) 0.37479(15) 0.50073(16) 0.0327(6) Uani 1 1 d .
O8 O 0.4428(2) 0.16882(14) 0.42211(15) 0.0304(6) Uani 1 1 d .
O9 O 0.6201(2) 0.02059(17) 0.62692(15) 0.0427(7) Uani 1 1 d .
S1 S 0.48399(8) 0.35429(5) 0.51761(5) 0.0274(2) 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'
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_3
N1 C1 C2 122.5(4) .
N1 C1 C6 115.4(3) .
C2 C1 C6 122.1(3) .
C1 C2 C3 118.5(4) .
C1 C2 H2 120.7 .
C3 C2 H2 120.7 .
C4 C3 C2 119.2(4) .
C4 C3 H3 120.4 .
C2 C3 H3 120.4 .
C3 C4 C5 119.4(4) .
C3 C4 H4A 120.3 .
C5 C4 H4A 120.3 .
N1 C5 C4 122.1(4) .
N1 C5 H5A 119.0 .
C4 C5 H5A 119.0 .
O8 C6 N2 125.6(3) .
O8 C6 C1 118.6(3) .
N2 C6 C1 115.8(3) .
O9 C7 N3 130.7(4) .
O9 C7 C8 118.1(3) .
N3 C7 C8 111.2(3) .
N4 C8 C9 120.8(4) .
N4 C8 C7 116.0(3) .
C9 C8 C7 123.1(4) .
C8 C9 C10 120.2(4) .
C8 C9 H9 119.9 .
C10 C9 H9 119.9 .
C11 C10 C9 118.9(4) .
C11 C10 H10 120.6 .
C9 C10 H10 120.6 .
C10 C11 C12 119.1(4) .
C10 C11 H11 120.4 .
C12 C11 H11 120.4 .
N4 C12 C11 122.0(4) .
N4 C12 H12 119.0 .
C11 C12 H12 119.0 .
O6 Cu1 O5 89.83(11) .
O6 Cu1 N1 162.61(12) .
O5 Cu1 N1 89.51(12) .
O6 Cu1 N2 96.95(11) .
O5 Cu1 N2 170.44(11) .
N1 Cu1 N2 82.00(12) .
O6 Cu1 O7 96.38(11) 4_556
O5 Cu1 O7 90.37(10) 4_556
N1 Cu1 O7 101.00(11) 4_556
N2 Cu1 O7 95.54(10) 4_556
N3 Cu2 O8 81.27(11) .
N3 Cu2 O4 176.79(14) .
O8 Cu2 O4 95.87(13) .
N3 Cu2 N4 81.84(12) .
O8 Cu2 N4 162.69(11) .
O4 Cu2 N4 100.91(14) .
N3 Cu2 O3 95.18(11) .
O8 Cu2 O3 92.26(11) .
O4 Cu2 O3 86.37(11) .
N4 Cu2 O3 92.99(12) .
C5 N1 C1 118.2(3) .
C5 N1 Cu1 128.2(3) .
C1 N1 Cu1 113.6(2) .
C6 N2 N3 108.4(3) .
C6 N2 Cu1 113.1(2) .
N3 N2 Cu1 138.5(2) .
C7 N3 N2 126.1(3) .
C7 N3 Cu2 119.2(2) .
N2 N3 Cu2 114.7(2) .
C12 N4 C8 119.0(3) .
C12 N4 Cu2 129.3(3) .
C8 N4 Cu2 111.5(2) .
S1 O3 Cu2 126.05(16) .
Cu2 O4 H4B 109.4 .
Cu2 O4 H4C 109.2 .
H4B O4 H4C 108.2 .
Cu1 O5 H5B 108.8 .
Cu1 O5 H5C 109.4 .
H5B O5 H5C 109.5 .
Cu1 O6 H6A 109.4 .
Cu1 O6 H6B 109.5 .
H6A O6 H6B 109.5 .
S1 O7 Cu1 130.29(16) 4_456
C6 O8 Cu2 109.8(2) .
O3 S1 O2 109.50(18) .
O3 S1 O7 110.11(18) .
O2 S1 O7 110.23(18) .
O3 S1 O1 109.86(16) .
O2 S1 O1 108.20(16) .
O7 S1 O1 108.90(15) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.341(5) .
C1 C2 1.376(5) .
C1 C6 1.473(5) .
C2 C3 1.382(6) .
C2 H2 0.9300 .
C3 C4 1.361(6) .
C3 H3 0.9300 .
C4 C5 1.378(6) .
C4 H4A 0.9300 .
C5 N1 1.337(5) .
C5 H5A 0.9300 .
C6 O8 1.269(4) .
C6 N2 1.327(4) .
C7 O9 1.257(4) .
C7 N3 1.298(4) .
C7 C8 1.500(5) .
C8 N4 1.356(5) .
C8 C9 1.360(5) .
C9 C10 1.373(6) .
C9 H9 0.9300 .
C10 C11 1.368(6) .
C10 H10 0.9300 .
C11 C12 1.372(6) .
C11 H11 0.9300 .
C12 N4 1.333(5) .
C12 H12 0.9300 .
Cu1 O6 1.935(2) .
Cu1 O5 1.983(2) .
Cu1 N1 1.989(3) .
Cu1 N2 2.013(3) .
Cu1 O7 2.281(3) 4_556
Cu2 N3 1.923(3) .
Cu2 O8 1.950(3) .
Cu2 O4 1.953(3) .
Cu2 N4 1.995(3) .
Cu2 O3 2.331(3) .
N2 N3 1.397(4) .
O1 S1 1.482(3) .
O2 S1 1.468(3) .
O3 S1 1.453(3) .
O4 H4B 0.8499 .
O4 H4C 0.8500 .
O5 H5B 0.8500 .
O5 H5C 0.8500 .
O6 H6A 0.8501 .
O6 H6B 0.8499 .
O7 S1 1.475(3) .
O7 Cu1 2.281(3) 4_456
