#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/73/7207392.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_7207392
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         'C20 H14 Cu2 N4 O7 '
_chemical_formula_sum            'C20 H14 Cu2 N4 O7'
_chemical_formula_weight         549.45
_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                94.208(4)
_cell_angle_beta                 98.334(3)
_cell_angle_gamma                103.150(4)
_cell_formula_units_Z            2
_cell_length_a                   7.2659(14)
_cell_length_b                   9.9624(19)
_cell_length_c                   13.716(3)
_cell_measurement_reflns_used    1088
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.973
_cell_measurement_theta_min      2.729
_cell_volume                     950.8(3)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4757
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    2.294
_exptl_absorpt_correction_T_max  0.618
_exptl_absorpt_correction_T_min  0.494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552.0
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0442
_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)+(0.0002P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0725
_reflns_number_gt                2270
_reflns_number_total             3345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce05785a.txt
_cod_data_source_block           qq
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        950.7(3)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C20 H14 Cu2 N4 O7 '
_cod_database_code               7207392
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
C1 C 0.7562(7) 0.5449(5) 0.8969(3) 0.0270(13) Uani 1 1 d .
C2 C 0.8341(6) 0.5982(5) 0.8081(3) 0.0242(12) Uani 1 1 d .
C3 C 0.8385(7) 0.7288(6) 0.7835(4) 0.0393(15) Uani 1 1 d .
H3 H 0.7955 0.7909 0.8232 0.047 Uiso 1 1 calc R
C4 C 0.9086(7) 0.7678(6) 0.6978(4) 0.0512(17) Uani 1 1 d .
H4 H 0.9154 0.8571 0.6805 0.061 Uiso 1 1 calc R
C5 C 0.9668(8) 0.6749(7) 0.6399(4) 0.0502(18) Uani 1 1 d .
H5 H 1.0097 0.6984 0.5813 0.060 Uiso 1 1 calc R
C6 C 0.9615(7) 0.5462(6) 0.6691(4) 0.0415(16) Uani 1 1 d .
H6 H 1.0034 0.4829 0.6298 0.050 Uiso 1 1 calc R
C7 C 0.7781(6) 0.2286(5) 0.9769(3) 0.0258(12) Uani 1 1 d .
C8 C 0.7263(7) 0.1371(5) 1.0541(3) 0.0236(12) Uani 1 1 d .
C9 C 0.7564(7) 0.0062(5) 1.0533(4) 0.0385(14) Uani 1 1 d .
H9 H 0.8130 -0.0285 1.0036 0.046 Uiso 1 1 calc R
C10 C 0.7016(8) -0.0736(6) 1.1272(4) 0.0481(16) Uani 1 1 d .
H10 H 0.7244 -0.1616 1.1288 0.058 Uiso 1 1 calc R
C11 C 0.6128(7) -0.0218(6) 1.1986(4) 0.0424(15) Uani 1 1 d .
H11 H 0.5684 -0.0752 1.2470 0.051 Uiso 1 1 calc R
C12 C 0.5923(7) 0.1123(6) 1.1955(4) 0.0326(13) Uani 1 1 d .
H12 H 0.5362 0.1495 1.2445 0.039 Uiso 1 1 calc R
C13 C 0.8455(8) 0.1457(5) 0.6473(4) 0.0302(13) Uani 1 1 d .
C14 C 0.9272(7) 0.0728(5) 0.5701(3) 0.0233(12) Uani 1 1 d .
C15 C 1.1212(7) 0.0929(5) 0.5726(3) 0.0265(12) Uani 1 1 d .
H15 H 1.2046 0.1561 0.6218 0.032 Uiso 1 1 calc R
C16 C 0.8034(7) -0.0210(5) 0.4967(3) 0.0282(13) Uani 1 1 d .
H16 H 0.6715 -0.0359 0.4935 0.034 Uiso 1 1 calc R
C17 C 0.5786(6) 0.5172(6) 1.2996(3) 0.0247(12) Uani 1 1 d .
C18 C 0.5395(6) 0.5070(5) 1.4046(3) 0.0236(12) Uani 1 1 d .
C19 C 0.4833(6) 0.6144(5) 1.4511(3) 0.0259(12) Uani 1 1 d .
H19 H 0.4721 0.6918 1.4188 0.031 Uiso 1 1 calc R
C20 C 0.5567(6) 0.3942(5) 1.4529(3) 0.0292(13) Uani 1 1 d .
H20 H 0.5957 0.3222 1.4213 0.035 Uiso 1 1 calc R
Cu1 Cu 0.65929(8) 0.39037(6) 1.11988(4) 0.02459(18) Uani 1 1 d .
Cu2 Cu 0.89301(8) 0.32960(7) 0.81323(4) 0.03034(19) Uani 1 1 d .
N1 N 0.8002(5) 0.4270(4) 0.9139(3) 0.0234(10) Uani 1 1 d .
N2 N 0.7394(5) 0.3503(4) 0.9896(3) 0.0211(10) Uani 1 1 d .
N3 N 0.8983(5) 0.5078(4) 0.7518(3) 0.0287(11) Uani 1 1 d .
N5 N 0.6485(5) 0.1907(4) 1.1261(3) 0.0240(10) Uani 1 1 d .
O1 O 0.6624(4) 0.6149(3) 0.9424(2) 0.0292(9) Uani 1 1 d .
O2 O 0.8503(4) 0.1841(3) 0.9053(2) 0.0341(9) Uani 1 1 d .
O3 O 0.9735(5) 0.2323(4) 0.7104(2) 0.0430(11) Uani 1 1 d .
O4 O 0.6762(5) 0.1202(4) 0.6488(3) 0.0504(11) Uani 1 1 d .
O5 O 0.5740(5) 0.6268(3) 1.2627(2) 0.0319(9) Uani 1 1 d .
O6 O 0.6141(4) 0.4123(3) 1.2563(2) 0.0268(8) Uani 1 1 d .
O7 O 0.7586(4) 0.5896(3) 1.1243(2) 0.0258(8) Uani 1 1 d .
H7A H 0.7383 0.6303 1.1770 0.039 Uiso 1 1 d R
H7C H 0.7018 0.6179 1.0741 0.039 Uiso 1 1 d 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'
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
O1 C1 N1 130.7(5) . .
O1 C1 C2 118.8(5) . .
N1 C1 C2 110.6(4) . .
N3 C2 C3 121.2(5) . .
N3 C2 C1 115.8(5) . .
C3 C2 C1 123.0(5) . .
C2 C3 C4 118.8(5) . .
C2 C3 H3 120.6 . .
C4 C3 H3 120.6 . .
C5 C4 C3 119.6(6) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C4 C5 C6 118.9(5) . .
C4 C5 H5 120.6 . .
C6 C5 H5 120.6 . .
N3 C6 C5 122.4(6) . .
N3 C6 H6 118.8 . .
C5 C6 H6 118.8 . .
O2 C7 N2 126.2(5) . .
O2 C7 C8 119.4(4) . .
N2 C7 C8 114.4(4) . .
N5 C8 C9 121.6(5) . .
N5 C8 C7 115.8(4) . .
C9 C8 C7 122.6(4) . .
C8 C9 C10 119.2(5) . .
C8 C9 H9 120.4 . .
C10 C9 H9 120.4 . .
C9 C10 C11 119.6(5) . .
C9 C10 H10 120.2 . .
C11 C10 H10 120.2 . .
C12 C11 C10 117.6(5) . .
C12 C11 H11 121.2 . .
C10 C11 H11 121.2 . .
N5 C12 C11 123.2(5) . .
N5 C12 H12 118.4 . .
C11 C12 H12 118.4 . .
O4 C13 O3 125.0(5) . .
O4 C13 C14 121.5(5) . .
O3 C13 C14 113.5(4) . .
C15 C14 C16 119.1(4) . .
C15 C14 C13 121.8(4) . .
C16 C14 C13 119.1(4) . .
C14 C15 C16 121.7(4) . 2_756
C14 C15 H15 119.1 . .
C16 C15 H15 119.1 2_756 .
C15 C16 C14 119.2(4) 2_756 .
C15 C16 H16 120.4 2_756 .
C14 C16 H16 120.4 . .
O5 C17 O6 124.9(4) . .
O5 C17 C18 118.4(4) . .
O6 C17 C18 116.7(5) . .
C20 C18 C19 120.0(4) . .
C20 C18 C17 121.7(5) . .
C19 C18 C17 118.3(5) . .
C18 C19 C20 119.2(5) . 2_668
C18 C19 H19 120.4 . .
C20 C19 H19 120.4 2_668 .
C18 C20 C19 120.9(5) . 2_668
C18 C20 H20 119.6 . .
C19 C20 H20 119.6 2_668 .
O7 Cu1 O6 90.65(13) . .
O7 Cu1 N5 161.29(14) . .
O6 Cu1 N5 91.43(15) . .
O7 Cu1 N2 93.45(14) . .
O6 Cu1 N2 169.99(15) . .
N5 Cu1 N2 81.80(15) . .
O7 Cu1 O1 96.81(12) . 2_667
O6 Cu1 O1 91.45(12) . 2_667
N5 Cu1 O1 101.73(13) . 2_667
N2 Cu1 O1 97.11(13) . 2_667
O3 Cu2 N1 177.41(16) . .
O3 Cu2 O2 100.15(15) . .
N1 Cu2 O2 80.43(15) . .
O3 Cu2 N3 98.07(16) . .
N1 Cu2 N3 81.27(16) . .
O2 Cu2 N3 161.64(14) . .
C1 N1 N2 123.2(4) . .
C1 N1 Cu2 119.1(3) . .
N2 N1 Cu2 115.8(3) . .
C7 N2 N1 108.4(4) . .
C7 N2 Cu1 114.0(3) . .
N1 N2 Cu1 136.3(3) . .
C6 N3 C2 119.1(5) . .
C6 N3 Cu2 129.2(4) . .
C2 N3 Cu2 111.7(3) . .
C12 N5 C8 118.9(4) . .
C12 N5 Cu1 128.3(3) . .
C8 N5 Cu1 112.6(3) . .
C1 O1 Cu1 121.3(3) . 2_667
C7 O2 Cu2 108.9(3) . .
C13 O3 Cu2 118.4(3) . .
C17 O6 Cu1 126.5(3) . .
Cu1 O7 H7A 109.8 . .
Cu1 O7 H7C 108.9 . .
H7A O7 H7C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.272(5) .
C1 N1 1.314(6) .
C1 C2 1.498(6) .
C2 N3 1.349(5) .
C2 C3 1.362(7) .
C3 C4 1.394(7) .
C3 H3 0.9300 .
C4 C5 1.354(7) .
C4 H4 0.9300 .
C5 C6 1.365(7) .
C5 H5 0.9300 .
C6 N3 1.333(6) .
C6 H6 0.9300 .
C7 O2 1.277(5) .
C7 N2 1.311(6) .
C7 C8 1.481(6) .
C8 N5 1.343(5) .
C8 C9 1.370(6) .
C9 C10 1.382(7) .
C9 H9 0.9300 .
C10 C11 1.379(7) .
C10 H10 0.9300 .
C11 C12 1.381(7) .
C11 H11 0.9300 .
C12 N5 1.326(6) .
C12 H12 0.9300 .
C13 O4 1.202(5) .
C13 O3 1.284(5) .
C13 C14 1.506(6) .
C14 C15 1.373(6) .
C14 C16 1.383(6) .
C15 C16 1.395(5) 2_756
C15 H15 0.9300 .
C16 C15 1.395(5) 2_756
C16 H16 0.9300 .
C17 O5 1.243(6) .
C17 O6 1.259(5) .
C17 C18 1.514(6) .
C18 C20 1.367(6) .
C18 C19 1.375(6) .
C19 C20 1.393(5) 2_668
C19 H19 0.9300 .
C20 C19 1.393(5) 2_668
C20 H20 0.9300 .
Cu1 O7 1.945(3) .
Cu1 O6 1.951(3) .
Cu1 N5 1.982(4) .
Cu1 N2 1.998(3) .
Cu1 O1 2.357(3) 2_667
Cu2 O3 1.889(3) .
Cu2 N1 1.916(4) .
Cu2 O2 1.992(3) .
Cu2 N3 2.016(4) .
N1 N2 1.397(5) .
O1 Cu1 2.357(3) 2_667
O7 H7A 0.8500 .
O7 H7C 0.8499 .
