#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:30:31 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180397 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/66/7206688.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_7206688
loop_
_publ_author_name
'Gu, Zhi-Guo'
'Na, Jing-Jing'
'Wang, Bao-Xiang'
'Xiao, Hong-Ping'
'Li, Zaijun'
_publ_section_title
;
 Novel copper-azido magnetic molecular tapes: syntheses, structures, and
 magnetic properties
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              6415
_journal_paper_doi               10.1039/c1ce05631j
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C6 H16 Cu2 N14'
_chemical_formula_weight         411.41
_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                104.780(4)
_cell_angle_beta                 90.050(5)
_cell_angle_gamma                98.076(4)
_cell_formula_units_Z            2
_cell_length_a                   7.675(2)
_cell_length_b                   8.264(2)
_cell_length_c                   12.511(3)
_cell_measurement_reflns_used    2271
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.183
_cell_measurement_theta_min      3.398
_cell_volume                     759.1(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3803
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    2.822
_exptl_absorpt_correction_T_max  0.5887
_exptl_absorpt_correction_T_min  0.5507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.041
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0603
_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)+(0.1118P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1670
_reflns_number_gt                2170
_reflns_number_total             2635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05631j.txt
_cod_data_source_block           complex2
_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_cell_volume        759.2(3)
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7206688
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
Cu1 Cu 0.21251(9) 0.26044(8) 0.14486(5) 0.0371(3) Uani 1 1 d .
N9 N 0.4902(7) 0.3925(8) 0.0881(6) 0.0701(18) Uani 1 1 d .
N8 N 0.6176(6) 0.3456(6) 0.0560(4) 0.0412(11) Uani 1 1 d .
N7 N 0.7543(6) 0.3049(6) 0.0212(4) 0.0426(12) Uani 1 1 d .
Cu2 Cu 0.81418(8) 0.08367(8) 0.02848(5) 0.0356(3) Uani 1 1 d .
N3 N 0.8364(10) -0.2820(9) 0.1570(5) 0.0782(19) Uani 1 1 d .
N1 N 0.8789(6) -0.1505(5) 0.0109(4) 0.0325(10) Uani 1 1 d .
N6 N 0.5562(12) 0.0876(10) -0.2300(7) 0.111(3) Uani 1 1 d .
N12 N 0.7060(8) 0.3154(8) 0.3159(5) 0.0681(17) Uani 1 1 d .
N11 N 0.7848(7) 0.2322(7) 0.2502(4) 0.0470(12) Uani 1 1 d .
N10 N 0.8733(7) 0.1474(7) 0.1861(4) 0.0504(13) Uani 1 1 d .
C1 C 0.1377(10) 0.5732(9) 0.2731(6) 0.068(2) Uani 1 1 d .
H1A H 0.1459 0.6933 0.2786 0.082 Uiso 1 1 d R
H1B H 0.0335 0.5393 0.3104 0.082 Uiso 1 1 d R
C2 C 0.2926(11) 0.5393(9) 0.3257(7) 0.075(2) Uani 1 1 d .
H2A H 0.2932 0.5890 0.4048 0.090 Uiso 1 1 d R
H2B H 0.3971 0.5918 0.2972 0.090 Uiso 1 1 d R
C3 C 0.2128(10) 0.2698(11) 0.3834(6) 0.068(2) Uani 1 1 d .
H3A H 0.1874 0.1498 0.3478 0.081 Uiso 1 1 d R
H3B H 0.1016 0.3105 0.4029 0.081 Uiso 1 1 d R
C4 C 0.3208(11) 0.2926(12) 0.4854(7) 0.083(2) Uani 1 1 d .
H4A H 0.3412 0.4121 0.5231 0.099 Uiso 1 1 d R
H4B H 0.4343 0.2571 0.4659 0.099 Uiso 1 1 d R
C5 C 0.2356(14) 0.1962(16) 0.5623(8) 0.101(3) Uani 1 1 d .
H5A H 0.2917 0.2463 0.6349 0.121 Uiso 1 1 d R
H5B H 0.1131 0.2135 0.5677 0.121 Uiso 1 1 d R
C6 C 0.2407(15) 0.0158(15) 0.5377(10) 0.113(4) Uani 1 1 d .
H6A H 0.1984 -0.0351 0.4628 0.169 Uiso 1 1 d R
H6B H 0.1673 -0.0330 0.5869 0.169 Uiso 1 1 d R
H6C H 0.3596 -0.0041 0.5462 0.169 Uiso 1 1 d R
N2 N 0.8563(7) -0.2203(6) 0.0871(4) 0.0433(11) Uani 1 1 d .
N4 N 0.7166(8) -0.0320(7) -0.1236(4) 0.0539(14) Uani 1 1 d .
N5 N 0.6318(8) 0.0285(6) -0.1783(5) 0.0541(14) Uani 1 1 d .
N13 N 0.1243(6) 0.4787(6) 0.1548(4) 0.0388(11) Uani 1 1 d .
H13A H 0.1893 0.5378 0.1138 0.047 Uiso 1 1 d R
H13B H 0.0117 0.4593 0.1292 0.047 Uiso 1 1 d R
N14 N 0.2978(7) 0.3573(7) 0.3027(4) 0.0470(12) Uani 1 1 d .
H14 H 0.4136 0.3449 0.3047 0.056 Uiso 1 1 d 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'
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
N13 Cu1 N4 174.6(2) . 2_655
N13 Cu1 N14 86.8(2) . .
N4 Cu1 N14 98.1(2) 2_655 .
N13 Cu1 N1 95.59(19) . 2_655
N4 Cu1 N1 79.4(2) 2_655 2_655
N14 Cu1 N1 176.54(19) . 2_655
N13 Cu1 N9 86.55(19) . .
N4 Cu1 N9 95.9(2) 2_655 .
N14 Cu1 N9 88.6(2) . .
N1 Cu1 N9 94.0(2) 2_655 .
N8 N9 Cu1 134.6(5) . .
N9 N8 N7 176.4(6) . .
N8 N7 Cu2 119.4(4) . .
N10 Cu2 N7 96.2(2) . .
N10 Cu2 N4 165.3(2) . .
N7 Cu2 N4 93.4(2) . .
N10 Cu2 N1 92.0(2) . .
N7 Cu2 N1 171.36(19) . .
N4 Cu2 N1 79.0(2) . .
N10 Cu2 N1 90.47(19) . 2_755
N7 Cu2 N1 94.27(17) . 2_755
N4 Cu2 N1 99.9(2) . 2_755
N1 Cu2 N1 82.97(17) . 2_755
N2 N1 Cu1 123.2(4) . 2_655
N2 N1 Cu2 120.1(4) . .
Cu1 N1 Cu2 99.89(19) 2_655 .
N2 N1 Cu2 113.7(4) . 2_755
Cu1 N1 Cu2 97.98(18) 2_655 2_755
Cu2 N1 Cu2 97.03(17) . 2_755
N12 N11 N10 176.7(6) . .
N11 N10 Cu2 120.6(4) . .
C2 C1 N13 109.7(5) . .
C2 C1 H1A 110.1 . .
N13 C1 H1A 109.2 . .
C2 C1 H1B 109.5 . .
N13 C1 H1B 110.1 . .
H1A C1 H1B 108.3 . .
C1 C2 N14 111.1(6) . .
C1 C2 H2A 109.7 . .
N14 C2 H2A 110.3 . .
C1 C2 H2B 109.0 . .
N14 C2 H2B 108.7 . .
H2A C2 H2B 108.0 . .
C4 C3 N14 114.2(6) . .
C4 C3 H3A 108.3 . .
N14 C3 H3A 108.5 . .
C4 C3 H3B 109.2 . .
N14 C3 H3B 108.7 . .
H3A C3 H3B 107.7 . .
C3 C4 C5 112.9(8) . .
C3 C4 H4A 108.4 . .
C5 C4 H4A 109.1 . .
C3 C4 H4B 109.2 . .
C5 C4 H4B 109.3 . .
H4A C4 H4B 107.7 . .
C6 C5 C4 118.6(9) . .
C6 C5 H5A 107.1 . .
C4 C5 H5A 107.4 . .
C6 C5 H5B 107.9 . .
C4 C5 H5B 108.3 . .
H5A C5 H5B 107.1 . .
C5 C6 H6A 108.7 . .
C5 C6 H6B 110.0 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.7 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N3 N2 N1 179.2(7) . .
N5 N4 Cu2 124.9(4) . .
N5 N4 Cu1 133.4(5) . 2_655
Cu2 N4 Cu1 101.6(2) . 2_655
N6 N5 N4 178.2(9) . .
C1 N13 Cu1 107.1(4) . .
C1 N13 H13A 110.6 . .
Cu1 N13 H13A 110.3 . .
C1 N13 H13B 110.4 . .
Cu1 N13 H13B 110.0 . .
H13A N13 H13B 108.5 . .
C2 N14 C3 116.5(6) . .
C2 N14 Cu1 105.7(4) . .
C3 N14 Cu1 115.6(4) . .
C2 N14 H14 106.3 . .
C3 N14 H14 105.9 . .
Cu1 N14 H14 106.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N13 1.989(4) .
Cu1 N4 1.991(5) 2_655
Cu1 N14 2.004(5) .
Cu1 N1 2.008(4) 2_655
Cu1 N9 2.446(6) .
N9 N8 1.138(7) .
N8 N7 1.195(7) .
N7 Cu2 1.970(4) .
Cu2 N10 1.943(5) .
Cu2 N4 1.991(5) .
Cu2 N1 2.023(4) .
Cu2 N1 2.423(5) 2_755
N3 N2 1.119(7) .
N1 N2 1.235(7) .
N1 Cu1 2.008(4) 2_655
N1 Cu2 2.423(5) 2_755
N6 N5 1.111(8) .
N12 N11 1.159(7) .
N11 N10 1.201(7) .
C1 C2 1.453(10) .
C1 N13 1.483(8) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 N14 1.464(9) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.478(10) .
C3 N14 1.485(9) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.494(12) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.450(17) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
N4 N5 1.186(7) .
N4 Cu1 1.991(5) 2_655
N13 H13A 0.9000 .
N13 H13B 0.9000 .
N14 H14 0.9100 .
