#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:55:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180485 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/54/7215407.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_7215407
loop_
_publ_author_name
'Fang, Zhen-Lan'
'He, Jian-Gang'
'Yu, Rong-Min'
'Wu, Xiao-Yuan'
'Lu, Can-Zhong'
_publ_section_title
;
 One novel complex obtained through copper-mediated conversion of
 2,5-bis(3-pyridyl)-1,3,4-oxadiazole: structure, in situ formation of
 ligand, and luminescence properties
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6243
_journal_paper_doi               10.1039/c1ce05440f
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C12 H8 Cu3 I2 N5'
_chemical_formula_sum            'C12 H8 Cu3 I2 N5'
_chemical_formula_weight         666.68
_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                 118.595(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.57(2)
_cell_length_b                   15.185(7)
_cell_length_c                   13.384(8)
_cell_measurement_reflns_used    3890
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4680
_cell_measurement_theta_min      3.1938
_cell_volume                     3135(4)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  Mercury70
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11883
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    7.972
_exptl_absorpt_correction_T_max  0.620
_exptl_absorpt_correction_T_min  0.400
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.1600
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0600
_refine_diff_density_max         4.411
_refine_diff_density_min         -2.537
_refine_diff_density_rms         0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    conster
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0596
_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)+(0.0952P)²+73.2222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1602
_refine_ls_wR_factor_ref         0.1699
_reflns_number_gt                3073
_reflns_number_total             3601
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05440f.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        3136(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7215407
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
Cu4 Cu 0.5000 0.13725(9) 0.2500 0.0293(4) Uani 1 2 d S
Cu3 Cu 0.24043(7) 0.25435(7) 0.38250(11) 0.0282(3) Uani 1 1 d .
Cu2 Cu 0.21957(8) 0.02820(7) 0.33569(13) 0.0349(3) Uani 1 1 d .
Cu1 Cu 0.2500 -0.2500 0.5000 0.0680(7) Uani 1 2 d S
I1 I 0.15593(3) 0.13581(3) 0.44024(5) 0.02031(18) Uani 1 1 d .
I2 I 0.30674(5) -0.10446(5) 0.51845(7) 0.0502(3) Uani 1 1 d .
N3 N 0.4313(4) 0.1383(4) 0.3234(6) 0.0151(13) Uani 1 1 d .
C6 C 0.3839(5) 0.0689(5) 0.3238(6) 0.0153(14) Uani 1 1 d .
C10 C 0.3554(5) 0.3625(4) 0.2758(7) 0.0165(15) Uani 1 1 d .
H13A H 0.2981 0.3443 0.2333 0.020 Uiso 1 1 calc R
C12 C 0.3894(5) 0.2083(5) 0.3349(7) 0.0146(14) Uani 1 1 d .
C4 C 0.4040(5) -0.0239(5) 0.3160(7) 0.0146(14) Uani 1 1 d .
N5 N 0.3542(5) -0.1675(4) 0.2363(7) 0.0213(14) Uani 1 1 d .
C5 C 0.3402(5) -0.0803(5) 0.2414(7) 0.0195(16) Uani 1 1 d .
H9A H 0.2857 -0.0574 0.1929 0.023 Uiso 1 1 calc R
C8 C 0.5214(6) 0.4142(6) 0.4003(9) 0.033(2) Uani 1 1 d .
H8A H 0.5781 0.4342 0.4432 0.040 Uiso 1 1 calc R
C3 C 0.4876(5) -0.0561(6) 0.3828(7) 0.0210(16) Uani 1 1 d .
H7A H 0.5329 -0.0186 0.4282 0.025 Uiso 1 1 calc R
C11 C 0.4172(5) 0.3000(5) 0.3387(7) 0.0147(14) Uani 1 1 d .
C9 C 0.4563(6) 0.4727(5) 0.3368(8) 0.0274(19) Uani 1 1 d .
H4A H 0.4705 0.5319 0.3386 0.033 Uiso 1 1 calc R
C2 C 0.5013(6) -0.1460(6) 0.3798(8) 0.0253(18) Uani 1 1 d .
H3A H 0.5555 -0.1702 0.4265 0.030 Uiso 1 1 calc R
C7 C 0.5031(5) 0.3269(6) 0.4005(8) 0.0270(19) Uani 1 1 d .
H2A H 0.5469 0.2864 0.4409 0.032 Uiso 1 1 calc R
C1 C 0.4333(6) -0.1989(5) 0.3064(8) 0.0239(17) Uani 1 1 d .
H1A H 0.4431 -0.2590 0.3058 0.029 Uiso 1 1 calc R
N2 N 0.3162(4) 0.0941(4) 0.3375(6) 0.0173(13) Uani 1 1 d .
N4 N 0.3735(4) 0.4486(4) 0.2725(6) 0.0207(14) Uani 1 1 d .
N1 N 0.3203(4) 0.1851(4) 0.3450(6) 0.0151(13) 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'
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
N3 Cu4 N3 179.1(4) 2_655 .
N1 Cu3 N5 121.2(3) . 4
N1 Cu3 I1 105.80(18) . .
N5 Cu3 I1 105.0(2) 4 .
N1 Cu3 I1 106.3(2) . 7_556
N5 Cu3 I1 106.0(2) 4 7_556
I1 Cu3 I1 112.87(7) . 7_556
N1 Cu3 Cu3 120.0(2) . 7_556
N5 Cu3 Cu3 118.9(2) 4 7_556
I1 Cu3 Cu3 57.76(4) . 7_556
I1 Cu3 Cu3 55.11(5) 7_556 7_556
N2 Cu2 N4 136.4(3) . 4_545
N2 Cu2 I1 104.7(2) . .
N4 Cu2 I1 110.0(2) 4_545 .
N2 Cu2 I2 103.5(2) . .
N4 Cu2 I2 96.2(2) 4_545 .
I1 Cu2 I2 99.28(7) . .
I2 Cu1 I2 180.00(4) 7_546 .
Cu3 I1 Cu2 80.42(6) . .
Cu3 I1 Cu3 67.13(7) . 7_556
Cu2 I1 Cu3 122.84(8) . 7_556
Cu1 I2 Cu2 121.19(5) . .
C12 N3 C6 104.1(6) . .
C12 N3 Cu4 126.1(5) . .
C6 N3 Cu4 123.3(5) . .
N2 C6 N3 111.7(6) . .
N2 C6 C4 122.8(7) . .
N3 C6 C4 125.4(7) . .
N4 C10 C11 123.7(7) . .
N4 C10 H13A 118.1 . .
C11 C10 H13A 118.1 . .
N1 C12 N3 112.3(6) . .
N1 C12 C11 123.5(7) . .
N3 C12 C11 124.2(6) . .
C5 C4 C3 119.2(7) . .
C5 C4 C6 120.3(7) . .
C3 C4 C6 120.5(7) . .
C1 N5 C5 117.8(7) . .
C1 N5 Cu3 121.6(6) . 4_545
C5 N5 Cu3 120.5(6) . 4_545
N5 C5 C4 122.5(7) . .
N5 C5 H9A 118.8 . .
C4 C5 H9A 118.8 . .
C7 C8 C9 120.1(8) . .
C7 C8 H8A 119.9 . .
C9 C8 H8A 119.9 . .
C2 C3 C4 118.1(7) . .
C2 C3 H7A 121.0 . .
C4 C3 H7A 121.0 . .
C10 C11 C7 118.2(7) . .
C10 C11 C12 118.6(7) . .
C7 C11 C12 123.2(7) . .
N4 C9 C8 123.2(8) . .
N4 C9 H4A 118.4 . .
C8 C9 H4A 118.4 . .
C1 C2 C3 119.2(8) . .
C1 C2 H3A 120.4 . .
C3 C2 H3A 120.4 . .
C8 C7 C11 118.3(8) . .
C8 C7 H2A 120.9 . .
C11 C7 H2A 120.9 . .
N5 C1 C2 123.0(7) . .
N5 C1 H1A 118.5 . .
C2 C1 H1A 118.5 . .
C6 N2 N1 105.9(6) . .
C6 N2 Cu2 132.2(5) . .
N1 N2 Cu2 121.7(5) . .
C9 N4 C10 116.4(7) . .
C9 N4 Cu2 124.3(6) . 4
C10 N4 Cu2 119.1(6) . 4
C12 N1 N2 106.0(6) . .
C12 N1 Cu3 132.1(5) . .
N2 N1 Cu3 121.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu4 N3 1.887(7) 2_655
Cu4 N3 1.887(7) .
Cu3 N1 2.001(6) .
Cu3 N5 2.043(7) 4
Cu3 I1 2.6723(18) .
Cu3 I1 2.7553(17) 7_556
Cu3 Cu3 3.002(3) 7_556
Cu2 N2 1.960(7) .
Cu2 N4 1.991(7) 4_545
Cu2 I1 2.7161(17) .
Cu2 I2 2.9666(19) .
Cu1 I2 2.3884(13) 7_546
Cu1 I2 2.3884(13) .
I1 Cu3 2.7553(17) 7_556
N3 C12 1.343(9) .
N3 C6 1.344(10) .
C6 N2 1.343(10) .
C6 C4 1.470(10) .
C10 N4 1.351(9) .
C10 C11 1.383(10) .
C10 H13A 0.9300 .
C12 N1 1.330(9) .
C12 C11 1.470(10) .
C4 C5 1.383(11) .
C4 C3 1.392(11) .
N5 C1 1.339(11) .
N5 C5 1.355(10) .
N5 Cu3 2.043(7) 4_545
C5 H9A 0.9300 .
C8 C7 1.365(13) .
C8 C9 1.374(13) .
C8 H8A 0.9300 .
C3 C2 1.389(12) .
C3 H7A 0.9300 .
C11 C7 1.391(11) .
C9 N4 1.339(11) .
C9 H4A 0.9300 .
C2 C1 1.383(13) .
C2 H3A 0.9300 .
C7 H2A 0.9300 .
C1 H1A 0.9300 .
N2 N1 1.385(9) .
N4 Cu2 1.991(7) 4
