#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:35:29 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179978 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/72/7027278.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_7027278
loop_
_publ_author_name
'Liu, Jia-Cheng'
'Fu, De-Gang'
'Zhuang, Jin-Zhong'
'Duan, Chun-Ying'
'You, Xiao-Zeng'
_publ_section_title
;
 Linear trinuclear and one-dimensional copper(II) complexes containing
 co-bridging end-on azido and triazole ligands. Crystal structures and
 magnetic properties of [Cu3(atrz)2(N3)6] and [Cu(atrz)2(N3)]NO3
 (atrz = 4-amino-1,2,4-triazole)
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2337
_journal_paper_doi               10.1039/a900619b
_journal_year                    1999
_chemical_formula_analytical     'C8 H16 Cu2 N24 O6'
_chemical_formula_moiety         'C8 H16 Cu2 N24 O6'
_chemical_formula_structural     'C8 H16 Cu2 N24 O6'
_chemical_formula_sum            'C8 H16 Cu2 N24 O6'
_chemical_formula_weight         671.53
_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
_cell_angle_alpha                70.95(2)
_cell_angle_beta                 84.824(13)
_cell_angle_gamma                74.253(15)
_cell_formula_units_Z            1
_cell_length_a                   7.0069(11)
_cell_length_b                   8.533(2)
_cell_length_c                   11.013(2)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.11
_cell_measurement_theta_min      5.07
_cell_volume                     599.0(2)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2θ/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  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2632
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        5.62
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.857
_exptl_absorpt_correction_T_max  0.4722
_exptl_absorpt_correction_T_min  0.2718
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'pale-green                 '
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             338
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.051
_refine_ls_goodness_of_fit_obs   1.063
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_restrained_S_obs      1.063
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_obs          0.0466
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0935P)²+0.8110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1352
_refine_ls_wR_factor_obs         0.1312
_reflns_number_observed          1944
_reflns_number_total             2073
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            900619Bsup1.cif
_cod_data_source_block           2.cif
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0935P)^2^+0.8110P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0935P)^2^+0.8110P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        599.1(2)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7027278
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.0000 0.0000 0.5000 0.0198(2) Uani 1 d S
Cu2 Cu 0.5000 0.0000 0.5000 0.0201(2) Uani 1 d S
N1 N 0.1565(4) -0.1644(4) 0.6581(3) 0.0234(6) Uani 1 d .
N2 N 0.3458(4) -0.1650(4) 0.6822(3) 0.0278(6) Uani 1 d .
N3 N 0.2382(4) -0.3381(3) 0.8499(3) 0.0236(6) Uani 1 d .
N4 N 0.2348(5) -0.4551(4) 0.9735(3) 0.0314(7) Uani 1 d .
H4B H 0.3360(5) -0.4890(4) 1.0231(3) 0.038 Uiso 1 calc R
H4C H 0.1316(5) -0.4930(4) 0.9997(3) 0.038 Uiso 1 calc R
N5 N 0.2006(4) -0.1027(3) 0.3862(3) 0.0217(6) Uani 1 d .
N6 N 0.4002(4) -0.1123(4) 0.3934(3) 0.0229(6) Uani 1 d .
N7 N 0.3603(4) -0.2184(4) 0.2476(3) 0.0247(6) Uani 1 d .
N8 N 0.4086(6) -0.2885(5) 0.1462(4) 0.0393(9) Uani 1 d .
H8A H 0.5291(6) -0.3110(5) 0.1198(4) 0.047 Uiso 1 calc R
H8B H 0.3175(6) -0.3089(5) 0.1107(4) 0.047 Uiso 1 calc R
N9 N 0.2301(4) 0.1702(4) 0.4835(3) 0.0268(6) Uani 1 d .
N10 N 0.2191(5) 0.3151(4) 0.4227(4) 0.0414(8) Uani 1 d .
N11 N 0.2075(9) 0.4529(6) 0.3575(7) 0.101(2) Uani 1 d .
C1 C 0.0946(5) -0.2693(5) 0.7596(3) 0.0275(7) Uani 1 d .
H1A H -0.0289(5) -0.2929(5) 0.7682(3) 0.033 Uiso 1 calc R
C2 C 0.3897(5) -0.2696(4) 0.7978(3) 0.0278(7) Uani 1 d .
H2A H 0.5095(5) -0.2936(4) 0.8388(3) 0.033 Uiso 1 calc R
C3 C 0.1803(5) -0.1670(4) 0.2976(3) 0.0240(7) Uani 1 d .
H3A H 0.0614(5) -0.1761(4) 0.2729(3) 0.029 Uiso 1 calc R
C4 C 0.4917(5) -0.1824(4) 0.3085(3) 0.0259(7) Uani 1 d .
H4A H 0.6275(5) -0.2042(4) 0.2927(3) 0.031 Uiso 1 calc R
N12 N 0.1783(5) 0.1483(5) 0.9532(3) 0.0413(8) Uani 1 d .
O1 O 0.0878(6) 0.2857(5) 0.8717(4) 0.0513(9) Uani 1 d .
O2 O 0.2206(6) 0.0147(4) 0.9235(4) 0.0640(10) Uani 1 d .
O3 O 0.2228(6) 0.1517(5) 1.0579(3) 0.0602(9) Uani 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'
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
N5 Cu1 N5 180.0 2_556 .
N5 Cu1 N1 90.49(11) 2_556 2_556
N5 Cu1 N1 89.51(11) . 2_556
N5 Cu1 N1 89.51(11) 2_556 .
N5 Cu1 N1 90.49(11) . .
N1 Cu1 N1 180.0 2_556 .
N5 Cu1 N9 97.64(10) 2_556 .
N5 Cu1 N9 82.36(10) . .
N1 Cu1 N9 94.42(10) 2_556 .
N1 Cu1 N9 85.58(10) . .
N5 Cu1 N9 82.36(10) 2_556 2_556
N5 Cu1 N9 97.64(10) . 2_556
N1 Cu1 N9 85.58(10) 2_556 2_556
N1 Cu1 N9 94.42(10) . 2_556
N9 Cu1 N9 180.0 . 2_556
N6 Cu2 N6 180.0 2_656 .
N6 Cu2 N9 88.97(11) 2_656 2_656
N6 Cu2 N9 91.03(11) . 2_656
N6 Cu2 N9 91.03(11) 2_656 .
N6 Cu2 N9 88.97(11) . .
N9 Cu2 N9 180.0 2_656 .
N6 Cu2 N2 87.64(11) 2_656 2_656
N6 Cu2 N2 92.36(11) . 2_656
N9 Cu2 N2 82.45(11) 2_656 2_656
N9 Cu2 N2 97.55(11) . 2_656
N6 Cu2 N2 92.36(11) 2_656 .
N6 Cu2 N2 87.64(11) . .
N9 Cu2 N2 97.55(11) 2_656 .
N9 Cu2 N2 82.45(11) . .
N2 Cu2 N2 180.0 2_656 .
C1 N1 N2 107.9(3) . .
C1 N1 Cu1 128.4(2) . .
N2 N1 Cu1 123.2(2) . .
C2 N2 N1 106.6(3) . .
C2 N2 Cu2 139.8(2) . .
N1 N2 Cu2 113.4(2) . .
C2 N3 C1 105.6(3) . .
C2 N3 N4 125.8(3) . .
C1 N3 N4 128.6(3) . .
C3 N5 N6 107.7(3) . .
C3 N5 Cu1 131.3(2) . .
N6 N5 Cu1 121.0(2) . .
C4 N6 N5 107.0(3) . .
C4 N6 Cu2 130.1(2) . .
N5 N6 Cu2 122.3(2) . .
C4 N7 C3 107.1(3) . .
C4 N7 N8 124.2(3) . .
C3 N7 N8 128.6(3) . .
N10 N9 Cu2 117.9(2) . .
N10 N9 Cu1 129.7(2) . .
Cu2 N9 Cu1 104.05(12) . .
N11 N10 N9 175.9(6) . .
N1 C1 N3 109.3(3) . .
N2 C2 N3 110.7(3) . .
N5 C3 N7 108.8(3) . .
N6 C4 N7 109.5(3) . .
O3 N12 O2 122.5(4) . .
O3 N12 O1 119.3(4) . .
O2 N12 O1 118.2(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N5 2.011(3) 2_556
Cu1 N5 2.011(3) .
Cu1 N1 2.029(3) 2_556
Cu1 N1 2.029(3) .
Cu1 N9 2.406(3) .
Cu1 N9 2.406(3) 2_556
Cu2 N6 2.008(3) 2_656
Cu2 N6 2.008(3) .
Cu2 N9 2.029(3) 2_656
Cu2 N9 2.029(3) .
Cu2 N2 2.402(3) 2_656
Cu2 N2 2.402(3) .
N1 C1 1.307(4) .
N1 N2 1.374(4) .
N2 C2 1.301(4) .
N3 C2 1.343(4) .
N3 C1 1.351(4) .
N3 N4 1.404(4) .
N5 C3 1.299(4) .
N5 N6 1.387(4) .
N6 C4 1.301(4) .
N7 C4 1.339(4) .
N7 C3 1.348(4) .
N7 N8 1.406(4) .
N9 N10 1.183(4) .
N10 N11 1.146(6) .
N12 O3 1.233(5) .
N12 O2 1.239(5) .
N12 O1 1.263(5) .
