#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:53:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179429 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/26/4332617.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_4332617
loop_
_publ_author_name
'Zhou, Xiao-Ping'
'Li, Dan'
'Zheng, Shao-Liang'
'Zhang, Xuanjun'
'Wu, Tao'
_publ_section_title
;
 Cu(I) or Cu(I)−Cu(II) Mixed-Valence Complexes of
 2,4,6-Tri(2-pyridyl)-1,3,5-triazine:  Syntheses, Structures, and
 Theoretical Study of the Hydrolytic Reaction Mechanism
;
_journal_issue                   18
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7119
_journal_page_last               7125
_journal_paper_doi               10.1021/ic060564p
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C18 H12 Cu2 I2 N6'
_chemical_formula_weight         693.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 93.025(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5230(15)
_cell_length_b                   14.7026(18)
_cell_length_c                   12.0369(15)
_cell_measurement_temperature    273(2)
_cell_volume                     2036.4(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5987
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    5.137
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.261
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1304
_refine_diff_density_max         1.196
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0391P)²+5.2150P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                1865
_reflns_number_total             2194
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060564psup1.cif
_cod_data_source_block           Complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4332617
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.17847(5) 0.18979(4) 0.96313(4) 0.04885(16) Uani 1 1 d . . .
I1 I 0.13093(3) 0.27827(2) 1.13883(3) 0.06492(15) Uani 1 1 d . . .
N1 N 0.0582(2) 0.14206(19) 0.8342(2) 0.0312(6) Uani 1 1 d . . .
N2 N 0.1757(3) 0.0507(2) 0.9969(3) 0.0420(8) Uani 1 1 d . . .
N3 N 0.0000 0.0028(3) 0.7500 0.0325(9) Uani 1 2 d S . .
N4 N 0.0281(5) 0.3288(3) 0.6564(4) 0.0648(12) Uani 0.50 1 d P A 1
C9 C 0.0281(5) 0.3288(3) 0.6564(4) 0.0648(12) Uani 0.50 1 d P A 2
H9 H 0.0460 0.2970 0.5928 0.078 Uiso 0.50 1 calc PR A 2
C6 C 0.0557(3) 0.0509(2) 0.8295(3) 0.0309(7) Uani 1 1 d . . .
C5 C 0.1191(3) -0.0006(2) 0.9190(3) 0.0344(8) Uani 1 1 d . . .
C4 C 0.1162(4) -0.0941(3) 0.9235(4) 0.0472(10) Uani 1 1 d . . .
H4 H 0.0758 -0.1276 0.8685 0.057 Uiso 1 1 calc R . .
C1 C 0.2315(4) 0.0074(4) 1.0814(4) 0.0582(12) Uani 1 1 d . . .
H1 H 0.2708 0.0419 1.1361 0.070 Uiso 1 1 calc R . .
C2 C 0.2336(4) -0.0855(4) 1.0913(4) 0.0654(14) Uani 1 1 d . . .
H2 H 0.2742 -0.1132 1.1510 0.078 Uiso 1 1 calc R . .
C3 C 0.1750(4) -0.1368(3) 1.0118(5) 0.0633(14) Uani 1 1 d . . .
H3 H 0.1747 -0.1999 1.0173 0.076 Uiso 1 1 calc R . .
C7 C 0.0000 0.1850(3) 0.7500 0.0321(10) Uani 1 2 d S . .
C8 C 0.0000 0.2859(3) 0.7500 0.0388(12) Uani 1 2 d S . .
C10 C 0.0287(6) 0.4224(4) 0.6602(6) 0.088(2) Uani 1 1 d . . .
H10 H 0.0500 0.4545 0.5979 0.105 Uiso 1 1 calc R A 1
C11 C 0.0000 0.4689(5) 0.7500 0.081(3) Uani 1 2 d S . .
H11 H 0.0000 0.5321 0.7500 0.097 Uiso 1 2 calc SR . .
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
N2 Cu1 N1 78.71(11) . .
N2 Cu1 Cu1 129.05(9) . 7_557
N1 Cu1 Cu1 149.52(9) . 7_557
N2 Cu1 I1 109.30(9) . .
N1 Cu1 I1 127.19(8) . .
Cu1 Cu1 I1 61.50(2) 7_557 .
N2 Cu1 I1 106.81(10) . 7_557
N1 Cu1 I1 104.24(8) . 7_557
Cu1 Cu1 I1 59.63(2) 7_557 7_557
I1 Cu1 I1 121.12(2) . 7_557
Cu1 I1 Cu1 58.88(2) . 7_557
C6 N1 C7 115.4(3) . .
C6 N1 Cu1 111.6(2) . .
C7 N1 Cu1 132.1(3) . .
C1 N2 C5 117.4(4) . .
C1 N2 Cu1 127.1(3) . .
C5 N2 Cu1 115.2(2) . .
C6 N3 C6 115.6(4) . 2_556
C8 N4 C10 116.3(5) . .
N3 C6 N1 124.8(3) . .
N3 C6 C5 117.0(3) . .
N1 C6 C5 118.2(3) . .
N2 C5 C4 123.0(3) . .
N2 C5 C6 115.1(3) . .
C4 C5 C6 121.8(4) . .
C5 C4 C3 118.2(4) . .
C5 C4 H4 120.9 . .
C3 C4 H4 120.9 . .
N2 C1 C2 123.1(5) . .
N2 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C3 C2 C1 118.9(4) . .
C3 C2 H2 120.6 . .
C1 C2 H2 120.6 . .
C2 C3 C4 119.4(5) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
N1 C7 N1 123.9(4) 2_556 .
N1 C7 C8 118.1(2) 2_556 .
N1 C7 C8 118.1(2) . .
N4 C8 C9 124.0(6) . 2_556
N4 C8 N4 124.0(6) . 2_556
C9 C8 N4 0.0(5) 2_556 2_556
N4 C8 C7 118.0(3) . .
C9 C8 C7 118.0(3) 2_556 .
N4 C8 C7 118.0(3) 2_556 .
C11 C10 N4 122.5(6) . .
C11 C10 H10 118.8 . .
N4 C10 H10 118.8 . .
C10 C11 C10 118.4(7) . 2_556
C10 C11 H11 120.8 . .
C10 C11 H11 120.8 2_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 2.086(3) .
Cu1 N1 2.144(3) .
Cu1 Cu1 2.5468(10) 7_557
Cu1 I1 2.5667(6) .
Cu1 I1 2.6144(7) 7_557
I1 Cu1 2.6144(7) 7_557
N1 C6 1.342(4) .
N1 C7 1.343(4) .
N2 C1 1.336(5) .
N2 C5 1.344(5) .
N3 C6 1.328(4) .
N3 C6 1.328(4) 2_556
N4 C8 1.345(5) .
N4 C10 1.378(7) .
C6 C5 1.479(5) .
C5 C4 1.376(5) .
C4 C3 1.381(6) .
C4 H4 0.9300 .
C1 C2 1.371(8) .
C1 H1 0.9300 .
C2 C3 1.368(8) .
C2 H2 0.9300 .
C3 H3 0.9300 .
C7 N1 1.343(4) 2_556
C7 C8 1.483(7) .
C8 C9 1.345(5) 2_556
C8 N4 1.345(5) 2_556
C10 C11 1.335(8) .
C10 H10 0.9300 .
C11 C10 1.335(8) 2_556
C11 H11 0.9300 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N2 Cu1 I1 Cu1 124.71(10) . 7_557
N1 Cu1 I1 Cu1 -144.98(11) . 7_557
I1 Cu1 I1 Cu1 0.0 7_557 7_557
N2 Cu1 N1 C6 -9.3(2) . .
Cu1 Cu1 N1 C6 148.8(2) 7_557 .
I1 Cu1 N1 C6 -115.0(2) . .
I1 Cu1 N1 C6 95.4(2) 7_557 .
N2 Cu1 N1 C7 -178.1(3) . .
Cu1 Cu1 N1 C7 -20.1(4) 7_557 .
I1 Cu1 N1 C7 76.1(3) . .
I1 Cu1 N1 C7 -73.4(3) 7_557 .
N1 Cu1 N2 C1 -177.0(4) . .
Cu1 Cu1 N2 C1 17.2(4) 7_557 .
I1 Cu1 N2 C1 -51.3(4) . .
I1 Cu1 N2 C1 81.4(4) 7_557 .
N1 Cu1 N2 C5 9.0(3) . .
Cu1 Cu1 N2 C5 -156.8(2) 7_557 .
I1 Cu1 N2 C5 134.7(3) . .
I1 Cu1 N2 C5 -92.6(3) 7_557 .
C6 N3 C6 N1 0.4(3) 2_556 .
C6 N3 C6 C5 -179.7(4) 2_556 .
C7 N1 C6 N3 -0.8(5) . .
Cu1 N1 C6 N3 -171.6(2) . .
C7 N1 C6 C5 179.4(3) . .
Cu1 N1 C6 C5 8.5(4) . .
C1 N2 C5 C4 0.2(6) . .
Cu1 N2 C5 C4 174.9(3) . .
C1 N2 C5 C6 178.1(4) . .
Cu1 N2 C5 C6 -7.3(4) . .
N3 C6 C5 N2 179.0(3) . .
N1 C6 C5 N2 -1.1(5) . .
N3 C6 C5 C4 -3.1(5) . .
N1 C6 C5 C4 176.7(4) . .
N2 C5 C4 C3 -0.4(7) . .
C6 C5 C4 C3 -178.1(4) . .
C5 N2 C1 C2 0.3(7) . .
Cu1 N2 C1 C2 -173.6(4) . .
N2 C1 C2 C3 -0.7(8) . .
C1 C2 C3 C4 0.6(8) . .
C5 C4 C3 C2 0.0(7) . .
C6 N1 C7 N1 0.4(2) . 2_556
Cu1 N1 C7 N1 168.9(3) . 2_556
C6 N1 C7 C8 -179.6(2) . .
Cu1 N1 C7 C8 -11.1(3) . .
C10 N4 C8 C9 0.9(4) . 2_556
C10 N4 C8 N4 0.9(4) . 2_556
C10 N4 C8 C7 -179.1(4) . .
N1 C7 C8 N4 -50.2(3) 2_556 .
N1 C7 C8 N4 129.8(3) . .
N1 C7 C8 C9 129.8(3) 2_556 2_556
N1 C7 C8 C9 -50.2(3) . 2_556
N1 C7 C8 N4 129.8(3) 2_556 2_556
N1 C7 C8 N4 -50.2(3) . 2_556
C8 N4 C10 C11 -1.9(8) . .
N4 C10 C11 C10 1.0(4) . 2_556
