#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:13:03 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179562 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/31/4503157.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_4503157
loop_
_publ_author_name
'Wu, Tao'
'Li, Mian'
'Li, Dan'
'Huang, Xiao-Chun'
_publ_section_title
;
 Anionic CunInCluster-Based Architectures Induced by In Situ
 GeneratedN-Alkylated Cationic Triazolium Salts
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              568
_journal_paper_doi               10.1021/cg070639f
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C3 H5 Cu2 I2 N3'
_chemical_formula_weight         463.98
_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                116.3220(10)
_cell_angle_beta                 99.5430(10)
_cell_angle_gamma                104.1530(10)
_cell_formula_units_Z            2
_cell_length_a                   7.9605(5)
_cell_length_b                   8.2819(6)
_cell_length_c                   8.3378(6)
_cell_measurement_temperature    293(2)
_cell_volume                     453.34(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3120
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    11.433
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    3.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.434
_refine_diff_density_min         -1.870
_refine_diff_density_rms         0.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0380
_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)+(0.0662P)²+0.4282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                1482
_reflns_number_total             1561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070639f-file001.cif
_cod_data_source_block           3
_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_sg_symbol_H-M      P-1
_cod_database_code               4503157
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
I1 I 0.78257(5) 0.70402(6) 0.91968(6) 0.0325(2) Uani 1 1 d .
I2 I 0.64650(6) 1.14671(7) 0.86057(7) 0.0359(2) Uani 1 1 d .
Cu1 Cu 0.90022(11) 0.99888(14) 0.85580(12) 0.0379(3) Uani 1 1 d .
Cu2 Cu 0.66101(11) 0.99483(13) 1.07852(12) 0.0366(3) Uani 1 1 d .
N2 N 0.9850(7) 0.8523(8) 0.6325(7) 0.0303(12) Uani 1 1 d .
N3 N 1.1506(7) 0.8456(8) 0.6567(8) 0.0292(12) Uani 1 1 d .
N1 N 0.8905(8) 0.7250(8) 0.4506(7) 0.0329(13) Uani 1 1 d .
C1 C 1.1600(10) 0.7185(12) 0.4920(10) 0.0403(18) Uani 1 1 d .
H1 H 1.2635 0.6907 0.4721 0.048 Uiso 1 1 calc R
C2 C 0.9975(11) 0.6381(12) 0.3610(11) 0.0463(19) Uani 1 1 d .
H2 H 0.9646 0.5428 0.2352 0.056 Uiso 1 1 calc R
C3 C 0.6990(11) 0.6918(16) 0.3771(11) 0.056(2) Uani 1 1 d .
H3A H 0.6352 0.6713 0.4585 0.083 Uiso 1 1 calc R
H3B H 0.6470 0.5799 0.2529 0.083 Uiso 1 1 calc R
H3C H 0.6883 0.8022 0.3713 0.083 Uiso 1 1 calc 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'
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
Cu2 I1 Cu1 79.18(3) . 2_777
Cu2 I1 Cu1 64.44(3) . .
Cu1 I1 Cu1 58.63(3) 2_777 .
Cu1 I2 Cu2 66.66(3) . .
Cu1 I2 Cu2 121.26(3) . 2_677
Cu2 I2 Cu2 61.59(3) . 2_677
N2 Cu1 I2 128.45(16) . .
N2 Cu1 Cu1 105.28(17) . 2_777
I2 Cu1 Cu1 126.25(5) . 2_777
N2 Cu1 I1 98.50(16) . 2_777
I2 Cu1 I1 106.62(4) . 2_777
Cu1 Cu1 I1 60.96(4) 2_777 2_777
N2 Cu1 I1 96.34(17) . .
I2 Cu1 I1 107.04(3) . .
Cu1 Cu1 I1 60.40(4) 2_777 .
I1 Cu1 I1 121.37(3) 2_777 .
N2 Cu1 Cu2 149.53(17) . .
I2 Cu1 Cu2 57.16(3) . .
Cu1 Cu1 Cu2 76.68(4) 2_777 .
I1 Cu1 Cu2 108.32(4) 2_777 .
I1 Cu1 Cu2 57.48(3) . .
N3 Cu2 I2 119.00(17) 2_777 .
N3 Cu2 I2 103.24(15) 2_777 2_677
I2 Cu2 I2 118.41(3) . 2_677
N3 Cu2 I1 100.19(15) 2_777 .
I2 Cu2 I1 106.72(3) . .
I2 Cu2 I1 107.37(4) 2_677 .
N3 Cu2 Cu2 134.02(16) 2_777 2_677
I2 Cu2 Cu2 60.01(3) . 2_677
I2 Cu2 Cu2 58.40(3) 2_677 2_677
I1 Cu2 Cu2 124.93(5) . 2_677
N3 Cu2 Cu1 99.82(15) 2_777 .
I2 Cu2 Cu1 56.18(3) . .
I2 Cu2 Cu1 154.81(4) 2_677 .
I1 Cu2 Cu1 58.09(3) . .
Cu2 Cu2 Cu1 110.61(5) 2_677 .
N3 N2 N1 106.3(5) . .
N3 N2 Cu1 121.9(4) . .
N1 N2 Cu1 130.9(4) . .
N2 N3 C1 109.1(6) . .
N2 N3 Cu2 119.8(4) . 2_777
C1 N3 Cu2 130.9(5) . 2_777
N2 N1 C2 110.2(6) . .
N2 N1 C3 120.6(6) . .
C2 N1 C3 129.1(6) . .
C2 C1 N3 109.2(6) . .
C2 C1 H1 125.4 . .
N3 C1 H1 125.4 . .
C1 C2 N1 105.1(6) . .
C1 C2 H2 127.4 . .
N1 C2 H2 127.4 . .
N1 C3 H3A 109.5 . .
N1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
N1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu2 2.6883(10) .
I1 Cu1 2.6915(10) 2_777
I1 Cu1 2.7063(11) .
I2 Cu1 2.6024(9) .
I2 Cu2 2.6318(10) .
I2 Cu2 2.6760(10) 2_677
Cu1 N2 2.052(5) .
Cu1 Cu1 2.6430(18) 2_777
Cu1 I1 2.6915(10) 2_777
Cu1 Cu2 2.8762(12) .
Cu2 N3 2.053(6) 2_777
Cu2 I2 2.6760(10) 2_677
Cu2 Cu2 2.7178(16) 2_677
N2 N3 1.319(8) .
N2 N1 1.339(8) .
N3 C1 1.338(9) .
N3 Cu2 2.053(5) 2_777
N1 C2 1.355(9) .
N1 C3 1.453(10) .
C1 C2 1.332(12) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
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
Cu2 I2 Cu1 N2 142.9(2) . .
Cu2 I2 Cu1 N2 113.1(2) 2_677 .
Cu2 I2 Cu1 Cu1 -35.56(6) . 2_777
Cu2 I2 Cu1 Cu1 -65.32(8) 2_677 2_777
Cu2 I2 Cu1 I1 -101.40(4) . 2_777
Cu2 I2 Cu1 I1 -131.17(4) 2_677 2_777
Cu2 I2 Cu1 I1 29.87(3) . .
Cu2 I2 Cu1 I1 0.11(5) 2_677 .
Cu2 I2 Cu1 Cu2 -29.76(5) 2_677 .
Cu2 I1 Cu1 N2 -163.26(16) . .
Cu1 I1 Cu1 N2 103.99(16) 2_777 .
Cu2 I1 Cu1 I2 -29.75(3) . .
Cu1 I1 Cu1 I2 -122.50(5) 2_777 .
Cu2 I1 Cu1 Cu1 92.74(4) . 2_777
Cu2 I1 Cu1 I1 92.74(4) . 2_777
Cu1 I1 Cu1 I1 0.0 2_777 2_777
Cu1 I1 Cu1 Cu2 -92.74(4) 2_777 .
Cu1 I2 Cu2 N3 82.15(17) . 2_777
Cu2 I2 Cu2 N3 -126.69(18) 2_677 2_777
Cu1 I2 Cu2 I2 -151.16(5) . 2_677
Cu2 I2 Cu2 I2 0.0 2_677 2_677
Cu1 I2 Cu2 I1 -30.04(3) . .
Cu2 I2 Cu2 I1 121.12(5) 2_677 .
Cu1 I2 Cu2 Cu2 -151.16(5) . 2_677
Cu2 I2 Cu2 Cu1 151.16(5) 2_677 .
Cu1 I1 Cu2 N3 -35.03(16) 2_777 2_777
Cu1 I1 Cu2 N3 -95.29(16) . 2_777
Cu1 I1 Cu2 I2 89.60(4) 2_777 .
Cu1 I1 Cu2 I2 29.33(3) . .
Cu1 I1 Cu2 I2 -142.49(3) 2_777 2_677
Cu1 I1 Cu2 I2 157.25(4) . 2_677
Cu1 I1 Cu2 Cu2 154.33(7) 2_777 2_677
Cu1 I1 Cu2 Cu2 94.07(6) . 2_677
Cu1 I1 Cu2 Cu1 60.26(4) 2_777 .
N2 Cu1 Cu2 N3 130.3(4) . 2_777
I2 Cu1 Cu2 N3 -118.44(17) . 2_777
Cu1 Cu1 Cu2 N3 32.75(17) 2_777 2_777
I1 Cu1 Cu2 N3 -20.10(17) 2_777 2_777
I1 Cu1 Cu2 N3 95.95(17) . 2_777
N2 Cu1 Cu2 I2 -111.3(3) . .
Cu1 Cu1 Cu2 I2 151.19(5) 2_777 .
I1 Cu1 Cu2 I2 98.33(4) 2_777 .
I1 Cu1 Cu2 I2 -145.61(3) . .
N2 Cu1 Cu2 I2 -25.8(3) . 2_677
I2 Cu1 Cu2 I2 85.47(9) . 2_677
Cu1 Cu1 Cu2 I2 -123.34(9) 2_777 2_677
I1 Cu1 Cu2 I2 -176.20(8) 2_777 2_677
I1 Cu1 Cu2 I2 -60.14(9) . 2_677
N2 Cu1 Cu2 I1 34.4(3) . .
I2 Cu1 Cu2 I1 145.61(3) . .
Cu1 Cu1 Cu2 I1 -63.20(4) 2_777 .
I1 Cu1 Cu2 I1 -116.05(4) 2_777 .
N2 Cu1 Cu2 Cu2 -84.7(3) . 2_677
I2 Cu1 Cu2 Cu2 26.51(5) . 2_677
Cu1 Cu1 Cu2 Cu2 177.70(6) 2_777 2_677
I1 Cu1 Cu2 Cu2 124.84(5) 2_777 2_677
I1 Cu1 Cu2 Cu2 -119.10(6) . 2_677
I2 Cu1 N2 N3 154.9(4) . .
Cu1 Cu1 N2 N3 -26.4(5) 2_777 .
I1 Cu1 N2 N3 35.7(5) 2_777 .
I1 Cu1 N2 N3 -87.4(5) . .
Cu2 Cu1 N2 N3 -116.0(5) . .
I2 Cu1 N2 N1 -37.8(7) . .
Cu1 Cu1 N2 N1 140.9(6) 2_777 .
I1 Cu1 N2 N1 -157.0(6) 2_777 .
I1 Cu1 N2 N1 79.9(6) . .
Cu2 Cu1 N2 N1 51.2(8) . .
N1 N2 N3 C1 1.0(7) . .
Cu1 N2 N3 C1 170.9(5) . .
N1 N2 N3 Cu2 -175.7(4) . 2_777
Cu1 N2 N3 Cu2 -5.7(7) . 2_777
N3 N2 N1 C2 0.2(8) . .
Cu1 N2 N1 C2 -168.5(6) . .
N3 N2 N1 C3 178.1(7) . .
Cu1 N2 N1 C3 9.4(11) . .
N2 N3 C1 C2 -1.8(9) . .
Cu2 N3 C1 C2 174.4(6) 2_777 .
N3 C1 C2 N1 1.8(10) . .
N2 N1 C2 C1 -1.2(9) . .
C3 N1 C2 C1 -178.9(8) . .
