#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/07/7050721.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_7050721
loop_
_publ_author_name
'Xie, Yongshu'
'Liu, Qingliang'
'Jiang, Hui'
'Du, Chenxia'
'Xu, Xiaolong'
'Yu, Minggao'
'Zhu, Yu'
_publ_section_title
;
 An unusual alternating ferro- and antiferromagnetic 1D hydrogen-bonded
 µ2-1,3-azide-bridged copper(II) complex: a dominant
 ferromagnetic couplingElectronic supplementary information (ESI)
 available: EPR spectra of 1 (Fig. S1) and fit of \cMT data with the
 binuclear model (Fig. S2). See
 http://www.rsc.org/suppdata/nj/b1/b108511p/
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              176
_journal_paper_doi               10.1039/b108511p
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C16 H20 Cu N8'
_chemical_formula_weight         417.84
_space_group_IT_number           2
_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                93.23(3)
_cell_angle_beta                 109.13(3)
_cell_angle_gamma                97.09(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1175(16)
_cell_length_b                   9.4246(19)
_cell_length_c                   12.362(3)
_cell_measurement_temperature    293(2)
_cell_volume                     881.9(4)
_computing_cell_refinement       Raxis
_computing_data_collection       Raxis
_computing_data_reduction        raxis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.778
_diffrn_measured_fraction_theta_max 0.778
_diffrn_measurement_device_type  'Rigaku Raxis-IV'
_diffrn_measurement_method       'Oscillation frames'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3169
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.263
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             414
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.000(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.613
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0742P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1403
_reflns_number_gt                2404
_reflns_number_total             3169
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b108511p.txt
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_cell_volume        881.9(3)
_cod_database_code               7050721
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.66882(7) 0.54608(6) 0.93418(5) 0.0407(2) Uani 1 1 d . . .
N1 N 0.5255(5) 0.6344(4) 0.7928(3) 0.0427(9) Uani 1 1 d . . .
N2 N 0.6756(5) 0.7383(4) 1.0200(3) 0.0428(9) Uani 1 1 d . . .
N3 N 0.5792(5) 0.3528(4) 0.8514(4) 0.0540(11) Uani 1 1 d . . .
N4 N 0.6562(5) 0.2519(5) 0.8646(4) 0.0495(10) Uani 1 1 d . . .
N5 N 0.7222(7) 0.1504(5) 0.8741(5) 0.0757(15) Uani 1 1 d . . .
N6 N 0.7914(5) 0.4726(4) 1.0884(4) 0.0518(11) Uani 1 1 d . . .
N7 N 0.9319(5) 0.4364(4) 1.0958(3) 0.0465(9) Uani 1 1 d . . .
N8 N 1.0678(5) 0.4003(5) 1.1093(4) 0.0593(12) Uani 1 1 d . . .
C1 C 0.5536(7) 0.5878(6) 0.6837(4) 0.0566(13) Uani 1 1 d . . .
H1A H 0.6747 0.6229 0.6912 0.068 Uiso 1 1 calc R . .
H1B H 0.5390 0.4837 0.6747 0.068 Uiso 1 1 calc R . .
C2 C 0.4364(7) 0.6357(6) 0.5774(4) 0.0529(13) Uani 1 1 d . . .
C3 C 0.2691(8) 0.5580(6) 0.5194(5) 0.0656(15) Uani 1 1 d . . .
H3A H 0.2305 0.4769 0.5491 0.079 Uiso 1 1 calc R . .
C4 C 0.1603(8) 0.5996(9) 0.4188(6) 0.081(2) Uani 1 1 d . . .
H4A H 0.0493 0.5471 0.3808 0.097 Uiso 1 1 calc R . .
C5 C 0.2177(10) 0.7195(10) 0.3752(6) 0.087(2) Uani 1 1 d . . .
H5A H 0.1453 0.7478 0.3071 0.104 Uiso 1 1 calc R . .
C6 C 0.3815(11) 0.7979(8) 0.4314(6) 0.084(2) Uani 1 1 d . . .
H6A H 0.4196 0.8790 0.4015 0.101 Uiso 1 1 calc R . .
C7 C 0.4879(8) 0.7561(7) 0.5311(5) 0.0639(15) Uani 1 1 d . . .
H7A H 0.5981 0.8103 0.5689 0.077 Uiso 1 1 calc R . .
C8 C 0.8502(6) 0.8191(6) 1.0810(5) 0.0527(13) Uani 1 1 d . . .
H8A H 0.8907 0.8707 1.0264 0.063 Uiso 1 1 calc R . .
H8B H 0.9311 0.7518 1.1109 0.063 Uiso 1 1 calc R . .
C9 C 0.8581(6) 0.9261(5) 1.1798(4) 0.0461(11) Uani 1 1 d . . .
C10 C 0.8103(6) 0.8808(6) 1.2704(5) 0.0564(13) Uani 1 1 d . . .
H10A H 0.7707 0.7839 1.2703 0.068 Uiso 1 1 calc R . .
C11 C 0.8204(7) 0.9770(8) 1.3616(5) 0.0703(17) Uani 1 1 d . . .
H11A H 0.7833 0.9453 1.4209 0.084 Uiso 1 1 calc R . .
C12 C 0.8848(8) 1.1190(7) 1.3648(5) 0.0656(15) Uani 1 1 d . . .
H12A H 0.8967 1.1836 1.4276 0.079 Uiso 1 1 calc R . .
C13 C 0.9310(8) 1.1638(6) 1.2750(5) 0.0699(16) Uani 1 1 d . . .
H13A H 0.9725 1.2604 1.2755 0.084 Uiso 1 1 calc R . .
C14 C 0.9172(7) 1.0683(6) 1.1830(5) 0.0575(13) Uani 1 1 d . . .
H14A H 0.9488 1.1014 1.1220 0.069 Uiso 1 1 calc R . .
C15 C 0.5620(6) 0.7926(5) 0.8215(4) 0.0488(12) Uani 1 1 d . . .
H15A H 0.4745 0.8379 0.7664 0.059 Uiso 1 1 calc R . .
H15B H 0.6775 0.8299 0.8192 0.059 Uiso 1 1 calc R . .
C16 C 0.5552(6) 0.8238(5) 0.9401(4) 0.0472(11) Uani 1 1 d . . .
H16A H 0.5920 0.9256 0.9653 0.057 Uiso 1 1 calc R . .
H16B H 0.4356 0.7980 0.9398 0.057 Uiso 1 1 calc R . .
H2B H 0.618(5) 0.710(4) 1.065(4) 0.032(11) Uiso 1 1 d . . .
H1B' H 0.423(6) 0.608(5) 0.786(4) 0.051(16) Uiso 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'
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
_geom_angle_publ_flag
N3 Cu1 N2 160.37(17) . . ?
N3 Cu1 N1 90.12(18) . . ?
N2 Cu1 N1 84.34(16) . . ?
N3 Cu1 N6 94.37(18) . . ?
N2 Cu1 N6 89.02(17) . . ?
N1 Cu1 N6 171.40(15) . . ?
N3 Cu1 N8 100.34(18) . 2_767 ?
N2 Cu1 N8 98.68(17) . 2_767 ?
N1 Cu1 N8 92.14(16) . 2_767 ?
N6 Cu1 N8 94.27(16) . 2_767 ?
C15 N1 C1 113.0(4) . . ?
C15 N1 Cu1 107.2(3) . . ?
C1 N1 Cu1 114.8(3) . . ?
C8 N2 C16 113.1(4) . . ?
C8 N2 Cu1 116.2(3) . . ?
C16 N2 Cu1 108.9(3) . . ?
N4 N3 Cu1 126.0(4) . . ?
N5 N4 N3 176.4(6) . . ?
N7 N6 Cu1 113.5(3) . . ?
N8 N7 N6 176.2(5) . . ?
N7 N8 Cu1 142.6(4) . 2_767 ?
C2 C1 N1 116.1(4) . . ?
C7 C2 C3 117.7(5) . . ?
C7 C2 C1 121.8(5) . . ?
C3 C2 C1 120.5(5) . . ?
C4 C3 C2 121.0(6) . . ?
C5 C4 C3 119.3(6) . . ?
C4 C5 C6 120.5(6) . . ?
C7 C6 C5 119.7(7) . . ?
C6 C7 C2 121.7(6) . . ?
N2 C8 C9 114.5(4) . . ?
C14 C9 C10 118.1(5) . . ?
C14 C9 C8 121.2(5) . . ?
C10 C9 C8 120.6(5) . . ?
C9 C10 C11 120.9(5) . . ?
C12 C11 C10 120.1(5) . . ?
C13 C12 C11 118.8(5) . . ?
C12 C13 C14 120.9(6) . . ?
C9 C14 C13 121.1(5) . . ?
N1 C15 C16 107.7(4) . . ?
N2 C16 C15 108.6(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 1.967(4) . ?
Cu1 N2 2.032(4) . ?
Cu1 N1 2.043(4) . ?
Cu1 N6 2.044(4) . ?
Cu1 N8 2.373(4) 2_767 ?
N1 C15 1.483(6) . ?
N1 C1 1.492(6) . ?
N2 C8 1.458(6) . ?
N2 C16 1.494(6) . ?
N3 N4 1.191(6) . ?
N4 N5 1.146(6) . ?
N6 N7 1.206(5) . ?
N7 N8 1.158(5) . ?
N8 Cu1 2.373(4) 2_767 ?
C1 C2 1.479(7) . ?
C2 C7 1.379(8) . ?
C2 C3 1.397(7) . ?
C3 C4 1.379(9) . ?
C4 C5 1.374(11) . ?
C5 C6 1.375(10) . ?
C6 C7 1.365(9) . ?
C8 C9 1.519(7) . ?
C9 C14 1.361(7) . ?
C9 C10 1.372(7) . ?
C10 C11 1.381(8) . ?
C11 C12 1.368(8) . ?
C12 C13 1.357(9) . ?
C13 C14 1.376(8) . ?
C15 C16 1.499(7) . ?
