#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/20/2222092.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2222092
loop_
_publ_author_name
'Meng, Lin'
'Yang, Lin Yan'
'Shi, Jing Min'
_publ_section_title
Tetra-μ-acetato-κ⁸O:O'-bis[(N²,N²-dimethylpyrazin-2-amine-κN⁴)copper(II)]
_journal_coeditor_code           LH2807
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m646
_journal_paper_doi               10.1107/S160053680901719X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu2 (C2 H3 O2)4 (C6 H9 N3)2]'
_chemical_formula_moiety         'C20 H30 Cu2 N6 O8'
_chemical_formula_sum            'C20 H30 Cu2 N6 O8'
_chemical_formula_weight         609.58
_chemical_name_systematic
;
Tetra-μ-acetato-κ⁸O:O'-bis[(N²,N²-
dimethylpyrazin-2-amine-κN⁴)copper(II)]
;
_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           SHELXL97
_cell_angle_alpha                67.826(2)
_cell_angle_beta                 80.013(2)
_cell_angle_gamma                87.328(2)
_cell_formula_units_Z            1
_cell_length_a                   8.1052(13)
_cell_length_b                   8.1775(13)
_cell_length_c                   10.6534(17)
_cell_measurement_reflns_used    2730
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.2255
_cell_measurement_theta_min      2.6905
_cell_volume                     643.84(18)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3494
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.706
_exptl_absorpt_correction_T_max  0.6198
_exptl_absorpt_correction_T_min  0.3899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             314
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.436
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2465
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0576P)²+0.2970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                2317
_reflns_number_total             2465
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2807.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (10 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2222092
_cod_database_fobs_code          2222092
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.2373(3) 0.6709(3) 0.9386(3) 0.0309(5) Uani d . 1 . .
C C2 0.0727(3) 0.7590(4) 0.9109(3) 0.0471(7) Uani d . 1 . .
H H2A 0.0903 0.8578 0.8247 0.071 Uiso calc R 1 . .
H H2B 0.0273 0.7995 0.9832 0.071 Uiso calc R 1 . .
H H2C -0.0043 0.6759 0.9072 0.071 Uiso calc R 1 . .
C C3 0.6075(3) 0.7439(3) 1.0579(3) 0.0362(6) Uani d . 1 . .
C C4 0.6713(4) 0.8898(4) 1.0918(4) 0.0531(8) Uani d . 1 . .
H H4A 0.7270 0.9792 1.0090 0.080 Uiso calc R 1 . .
H H4B 0.7487 0.8427 1.1548 0.080 Uiso calc R 1 . .
H H4C 0.5788 0.9406 1.1330 0.080 Uiso calc R 1 . .
C C5 0.6480(4) 0.8180(4) 0.5613(3) 0.0480(7) Uani d . 1 . .
H H5 0.5351 0.8437 0.5768 0.058 Uiso calc R 1 . .
C C6 0.7422(4) 0.9016(4) 0.4350(3) 0.0577(9) Uani d . 1 . .
H H6 0.6911 0.9856 0.3675 0.069 Uiso calc R 1 . .
C C7 0.8757(3) 0.6637(4) 0.6357(3) 0.0367(6) Uani d . 1 . .
H H7 0.9256 0.5812 0.7048 0.044 Uiso calc R 1 . .
C C8 0.9720(3) 0.7479(4) 0.5042(3) 0.0413(6) Uani d . 1 . .
C C9 1.2305(5) 0.8021(6) 0.3383(4) 0.0780(12) Uani d . 1 . .
H H9A 1.1700 0.7980 0.2696 0.117 Uiso calc R 1 . .
H H9B 1.3370 0.7474 0.3294 0.117 Uiso calc R 1 . .
H H9C 1.2478 0.9229 0.3261 0.117 Uiso calc R 1 . .
C C10 1.2205(4) 0.5823(6) 0.5770(4) 0.0647(9) Uani d . 1 . .
H H10A 1.2374 0.6312 0.6430 0.097 Uiso calc R 1 . .
H H10B 1.3270 0.5564 0.5338 0.097 Uiso calc R 1 . .
H H10C 1.1538 0.4757 0.6228 0.097 Uiso calc R 1 . .
Cu Cu1 0.57009(3) 0.57928(4) 0.87055(3) 0.02811(13) Uani d . 1 . .
N N1 0.7160(3) 0.6997(3) 0.6627(2) 0.0350(5) Uani d . 1 . .
N N2 0.9033(4) 0.8693(4) 0.4033(3) 0.0548(7) Uani d . 1 . .
N N3 1.1350(3) 0.7085(4) 0.4739(3) 0.0577(7) Uani d . 1 . .
O O1 0.4726(3) 0.3816(3) 0.8439(2) 0.0446(5) Uani d . 1 . .
O O2 0.7587(2) 0.4311(3) 0.94000(19) 0.0408(4) Uani d . 1 . .
O O3 0.6383(2) 0.7576(3) 0.9348(2) 0.0411(4) Uani d . 1 . .
O O4 0.3574(2) 0.7044(2) 0.83984(19) 0.0379(4) Uani d . 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 C1 O4 2_667 . 125.7(2) ?
O2 C1 C2 2_667 . 116.0(2) ?
O4 C1 C2 . . 118.3(2) ?
C1 C2 H2A . . 109.5 ?
C1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
C1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
O3 C3 O1 . 2_667 125.6(2) ?
O3 C3 C4 . . 117.4(3) ?
O1 C3 C4 2_667 . 117.0(2) ?
C3 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C3 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
N1 C5 C6 . . 120.7(3) ?
N1 C5 H5 . . 119.7 ?
C6 C5 H5 . . 119.7 ?
N2 C6 C5 . . 123.5(3) ?
N2 C6 H6 . . 118.3 ?
C5 C6 H6 . . 118.3 ?
N1 C7 C8 . . 121.3(3) ?
N1 C7 H7 . . 119.3 ?
C8 C7 H7 . . 119.3 ?
N2 C8 N3 . . 117.6(3) ?
N2 C8 C7 . . 120.4(3) ?
N3 C8 C7 . . 122.0(3) ?
N3 C9 H9A . . 109.5 ?
N3 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
N3 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
N3 C10 H10A . . 109.5 ?
N3 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
N3 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
O3 Cu1 O1 . . 168.16(8) y
O3 Cu1 O2 . . 89.93(9) y
O1 Cu1 O2 . . 90.44(9) y
O3 Cu1 O4 . . 88.93(8) y
O1 Cu1 O4 . . 88.32(9) y
O2 Cu1 O4 . . 168.35(7) y
O3 Cu1 N1 . . 94.74(8) y
O1 Cu1 N1 . . 97.07(8) y
O2 Cu1 N1 . . 92.23(8) y
O4 Cu1 N1 . . 99.42(8) y
O3 Cu1 Cu1 . 2_667 83.66(6) ?
O1 Cu1 Cu1 . 2_667 84.71(6) ?
O2 Cu1 Cu1 . 2_667 81.05(6) ?
O4 Cu1 Cu1 . 2_667 87.31(5) ?
N1 Cu1 Cu1 . 2_667 173.08(6) ?
C7 N1 C5 . . 117.8(2) ?
C7 N1 Cu1 . . 121.20(18) ?
C5 N1 Cu1 . . 120.88(18) ?
C6 N2 C8 . . 116.2(2) ?
C8 N3 C10 . . 121.5(3) ?
C8 N3 C9 . . 120.0(3) ?
C10 N3 C9 . . 118.4(3) ?
C3 O1 Cu1 2_667 . 122.29(17) ?
C1 O2 Cu1 2_667 . 126.74(17) ?
C3 O3 Cu1 . . 123.65(17) ?
C1 O4 Cu1 . . 119.15(16) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O2 2_667 1.252(3) ?
C1 O4 . 1.258(3) ?
C1 C2 . 1.507(3) ?
C2 H2A . 0.9600 ?
C2 H2B . 0.9600 ?
C2 H2C . 0.9600 ?
C3 O3 . 1.255(3) ?
C3 O1 2_667 1.259(3) ?
C3 C4 . 1.506(4) ?
C4 H4A . 0.9600 ?
C4 H4B . 0.9600 ?
C4 H4C . 0.9600 ?
C5 N1 . 1.331(4) ?
C5 C6 . 1.363(4) ?
C5 H5 . 0.9300 ?
C6 N2 . 1.331(4) ?
C6 H6 . 0.9300 ?
C7 N1 . 1.321(3) ?
C7 C8 . 1.411(4) ?
C7 H7 . 0.9300 ?
C8 N2 . 1.342(4) ?
C8 N3 . 1.358(4) ?
C9 N3 . 1.451(4) ?
C9 H9A . 0.9600 ?
C9 H9B . 0.9600 ?
C9 H9C . 0.9600 ?
C10 N3 . 1.447(5) ?
C10 H10A . 0.9600 ?
C10 H10B . 0.9600 ?
C10 H10C . 0.9600 ?
Cu1 O3 . 1.9649(18) y
Cu1 O1 . 1.9654(19) y
Cu1 O2 . 1.9738(18) y
Cu1 O4 . 1.9756(18) y
Cu1 N1 . 2.197(2) y
Cu1 Cu1 2_667 2.6326(6) n
O1 C3 2_667 1.259(3) ?
O2 C1 2_667 1.252(3) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C5 C6 N2 . . . . 1.7(6) ?
N1 C7 C8 N2 . . . . 0.9(4) ?
N1 C7 C8 N3 . . . . -178.1(3) ?
C8 C7 N1 C5 . . . . 0.3(4) ?
C8 C7 N1 Cu1 . . . . -176.6(2) ?
C6 C5 N1 C7 . . . . -1.5(5) ?
C6 C5 N1 Cu1 . . . . 175.3(3) ?
O3 Cu1 N1 C7 . . . . 85.5(2) ?
O1 Cu1 N1 C7 . . . . -95.3(2) ?
O2 Cu1 N1 C7 . . . . -4.6(2) ?
O4 Cu1 N1 C7 . . . . 175.2(2) ?
Cu1 Cu1 N1 C7 2_667 . . . 9.2(6) ?
O3 Cu1 N1 C5 . . . . -91.3(2) ?
O1 Cu1 N1 C5 . . . . 87.9(2) ?
O2 Cu1 N1 C5 . . . . 178.6(2) ?
O4 Cu1 N1 C5 . . . . -1.6(2) ?
Cu1 Cu1 N1 C5 2_667 . . . -167.6(4) ?
C5 C6 N2 C8 . . . . -0.4(5) ?
N3 C8 N2 C6 . . . . 178.2(3) ?
C7 C8 N2 C6 . . . . -0.8(5) ?
N2 C8 N3 C10 . . . . 178.6(3) ?
C7 C8 N3 C10 . . . . -2.4(5) ?
N2 C8 N3 C9 . . . . 2.7(5) ?
C7 C8 N3 C9 . . . . -178.2(3) ?
O3 Cu1 O1 C3 . . . 2_667 -13.5(5) ?
O2 Cu1 O1 C3 . . . 2_667 78.2(2) ?
O4 Cu1 O1 C3 . . . 2_667 -90.2(2) ?
N1 Cu1 O1 C3 . . . 2_667 170.5(2) ?
Cu1 Cu1 O1 C3 2_667 . . 2_667 -2.7(2) ?
O3 Cu1 O2 C1 . . . 2_667 81.6(2) ?
O1 Cu1 O2 C1 . . . 2_667 -86.6(2) ?
O4 Cu1 O2 C1 . . . 2_667 -2.8(5) ?
N1 Cu1 O2 C1 . . . 2_667 176.3(2) ?
Cu1 Cu1 O2 C1 2_667 . . 2_667 -2.0(2) ?
O1 C3 O3 Cu1 2_667 . . . -1.4(4) ?
C4 C3 O3 Cu1 . . . . 178.70(18) ?
O1 Cu1 O3 C3 . . . . 13.4(5) ?
O2 Cu1 O3 C3 . . . . -78.4(2) ?
O4 Cu1 O3 C3 . . . . 90.0(2) ?
N1 Cu1 O3 C3 . . . . -170.7(2) ?
Cu1 Cu1 O3 C3 2_667 . . . 2.6(2) ?
O2 C1 O4 Cu1 2_667 . . . 3.5(4) ?
C2 C1 O4 Cu1 . . . . -176.12(18) ?
O3 Cu1 O4 C1 . . . . -85.17(19) ?
O1 Cu1 O4 C1 . . . . 83.31(19) ?
O2 Cu1 O4 C1 . . . . -0.7(5) ?
N1 Cu1 O4 C1 . . . . -179.80(18) ?
Cu1 Cu1 O4 C1 2_667 . . . -1.47(18) ?
