#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:23:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179967 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/61/7026168.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_7026168
loop_
_publ_author_name
'Li, Ling-Ling'
'Liu, Lei-Lei'
'Zheng, Ai-Xia'
'Chang, Yu-Jie'
'Dai, Ming'
'Ren, Zhi-Gang'
'Li, Hong-Xi'
'Lang, Jian-Ping'
_publ_section_title
;
 Cracking the framework of bulk CuCN with flexible bipyrazolyl-based
 ligands to assemble [CuCN]n-based coordination polymers.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7659
_journal_page_last               7665
_journal_paper_doi               10.1039/c0dt00249f
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C18 H26 Cu2 N6'
_chemical_formula_sum            'C18 H26 Cu2 N6'
_chemical_formula_weight         453.55
_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                90.43(3)
_cell_angle_beta                 91.41(3)
_cell_angle_gamma                109.99(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6907(17)
_cell_length_b                   8.8881(18)
_cell_length_c                   14.374(3)
_cell_measurement_reflns_used    7286
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.4739
_cell_measurement_theta_min      3.1505
_cell_volume                     1042.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku MercuryCCD area detector'
_diffrn_measurement_method       ω
_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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10071
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.052
_exptl_absorpt_correction_T_max  0.6844
_exptl_absorpt_correction_T_min  0.5780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         4704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0574
_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)+(0.0701P)²+2.9916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.1754
_reflns_number_gt                3584
_reflns_number_total             4704
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00249f.txt
_cod_data_source_block           '[(CuCN)2(dmpzh)]n'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_database_code               7026168
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 0.42613(8) 0.40228(8) 0.15891(4) 0.0413(2) Uani 1 1 d .
Cu2 Cu -0.04363(9) 0.08431(8) 0.34093(4) 0.0468(2) Uani 1 1 d .
N1 N 0.7574(5) 0.4915(4) 0.2653(3) 0.0298(8) Uani 1 1 d .
N2 N 0.5993(5) 0.4921(4) 0.2630(2) 0.0296(8) Uani 1 1 d .
N3 N -0.3501(5) -0.0579(5) 0.2231(3) 0.0320(8) Uani 1 1 d .
N4 N -0.2824(5) 0.0290(5) 0.3005(3) 0.0327(8) Uani 1 1 d .
N5 N 0.4850(6) 0.4750(6) 0.0369(3) 0.0445(11) Uani 0.50 1 d P
N6 N 0.1197(7) 0.1990(7) 0.2568(4) 0.0575(13) Uani 1 1 d .
N7 N -0.0133(8) 0.0212(7) 0.4639(4) 0.0660(18) Uani 0.50 1 d P
C1 C 0.8423(6) 0.5726(6) 0.3390(3) 0.0392(11) Uani 1 1 d .
C2 C 0.7402(7) 0.6295(6) 0.3888(3) 0.0411(12) Uani 1 1 d .
H2 H 0.7654 0.6912 0.4441 0.049 Uiso 1 1 calc R
C3 C 0.5915(6) 0.5760(6) 0.3394(3) 0.0359(11) Uani 1 1 d .
C4 C 1.0204(7) 0.5897(9) 0.3581(5) 0.0614(17) Uani 1 1 d .
H4A H 1.0310 0.4845 0.3581 0.092 Uiso 1 1 calc R
H4B H 1.0562 0.6417 0.4182 0.092 Uiso 1 1 calc R
H4C H 1.0876 0.6537 0.3100 0.092 Uiso 1 1 calc R
C5 C 0.4364(8) 0.6008(8) 0.3635(4) 0.0518(14) Uani 1 1 d .
H5A H 0.3511 0.5455 0.3180 0.078 Uiso 1 1 calc R
H5B H 0.4528 0.7143 0.3634 0.078 Uiso 1 1 calc R
H5C H 0.4041 0.5587 0.4248 0.078 Uiso 1 1 calc R
C6 C 0.8112(6) 0.4118(5) 0.1903(3) 0.0322(10) Uani 1 1 d .
H6A H 0.7159 0.3275 0.1626 0.039 Uiso 1 1 calc R
H6B H 0.8860 0.3607 0.2162 0.039 Uiso 1 1 calc R
C7 C 0.8970(6) 0.5258(5) 0.1148(3) 0.0305(9) Uani 1 1 d .
H7A H 0.9887 0.6133 0.1430 0.037 Uiso 1 1 calc R
H7B H 0.8202 0.5725 0.0865 0.037 Uiso 1 1 calc R
C8 C 0.9609(6) 0.4444(5) 0.0394(3) 0.0327(10) Uani 1 1 d .
H8A H 0.8701 0.3531 0.0137 0.039 Uiso 1 1 calc R
H8B H 1.0420 0.4028 0.0672 0.039 Uiso 1 1 calc R
C9 C -0.5085(7) -0.0663(7) 0.2093(4) 0.0424(12) Uani 1 1 d .
C10 C -0.5406(8) 0.0184(7) 0.2829(4) 0.0512(14) Uani 1 1 d .
H10 H -0.6405 0.0337 0.2939 0.061 Uiso 1 1 calc R
C11 C -0.3998(8) 0.0758(6) 0.3369(4) 0.0455(13) Uani 1 1 d .
C12 C -0.6121(8) -0.1577(10) 0.1305(5) 0.0687(19) Uani 1 1 d .
H12A H -0.6266 -0.2703 0.1365 0.103 Uiso 1 1 calc R
H12B H -0.5594 -0.1188 0.0725 0.103 Uiso 1 1 calc R
H12C H -0.7180 -0.1439 0.1310 0.103 Uiso 1 1 calc R
C13 C -0.3665(10) 0.1725(7) 0.4254(5) 0.068(2) Uani 1 1 d .
H13A H -0.2981 0.1353 0.4670 0.103 Uiso 1 1 calc R
H13B H -0.4692 0.1606 0.4547 0.103 Uiso 1 1 calc R
H13C H -0.3105 0.2844 0.4117 0.103 Uiso 1 1 calc R
C14 C -0.2533(6) -0.1210(6) 0.1629(3) 0.0325(10) Uani 1 1 d .
H14A H -0.3251 -0.2207 0.1331 0.039 Uiso 1 1 calc R
H14B H -0.1706 -0.1464 0.2009 0.039 Uiso 1 1 calc R
C15 C -0.1685(6) -0.0046(5) 0.0881(3) 0.0318(10) Uani 1 1 d .
H15A H -0.1099 0.1003 0.1170 0.038 Uiso 1 1 calc R
H15B H -0.2511 0.0080 0.0442 0.038 Uiso 1 1 calc R
C16 C -0.0476(6) -0.0610(5) 0.0350(3) 0.0348(10) Uani 1 1 d .
H16A H 0.0296 -0.0818 0.0796 0.042 Uiso 1 1 calc R
H16B H -0.1077 -0.1619 0.0022 0.042 Uiso 1 1 calc R
C17 C 0.2292(6) 0.2731(7) 0.2140(3) 0.0397(11) Uani 1 1 d .
C18 C -0.0133(8) 0.0212(7) 0.4639(4) 0.0660(18) Uani 0.50 1 d P
C19 C 0.4850(6) 0.4750(6) 0.0369(3) 0.0445(11) Uani 0.50 1 d P
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'
Cu Cu 0.3201 1.2651 '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'
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
N5 Cu1 C17 134.6(2) . .
N5 Cu1 N2 117.00(19) . .
C17 Cu1 N2 108.10(18) . .
N7 Cu2 N6 128.0(3) . .
N7 Cu2 N4 113.8(2) . .
N6 Cu2 N4 118.12(18) . .
C1 N1 N2 111.5(4) . .
C1 N1 C6 129.2(4) . .
N2 N1 C6 119.3(4) . .
C3 N2 N1 104.1(4) . .
C3 N2 Cu1 128.9(3) . .
N1 N2 Cu1 126.9(3) . .
N4 N3 C9 111.3(4) . .
N4 N3 C14 120.9(4) . .
C9 N3 C14 127.7(4) . .
C11 N4 N3 106.1(4) . .
C11 N4 Cu2 129.9(4) . .
N3 N4 Cu2 123.9(3) . .
C19 N5 N5 0.0(6) 2_665 2_665
C19 N5 Cu1 175.9(7) 2_665 .
N5 N5 Cu1 175.9(7) 2_665 .
C17 N6 Cu2 172.9(5) . .
C18 N7 N7 0.0(6) 2_556 2_556
C18 N7 Cu2 175.2(10) 2_556 .
N7 N7 Cu2 175.2(10) 2_556 .
N1 C1 C2 107.8(4) . .
N1 C1 C4 122.1(5) . .
C2 C1 C4 130.1(5) . .
C1 C2 C3 104.9(4) . .
C1 C2 H2 127.6 . .
C3 C2 H2 127.6 . .
N2 C3 C2 111.7(4) . .
N2 C3 C5 120.7(5) . .
C2 C3 C5 127.5(5) . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C3 C5 H5A 109.5 . .
C3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N1 C6 C7 112.7(4) . .
N1 C6 H6A 109.0 . .
C7 C6 H6A 109.0 . .
N1 C6 H6B 109.0 . .
C7 C6 H6B 109.0 . .
H6A C6 H6B 107.8 . .
C6 C7 C8 112.6(4) . .
C6 C7 H7A 109.1 . .
C8 C7 H7A 109.1 . .
C6 C7 H7B 109.1 . .
C8 C7 H7B 109.1 . .
H7A C7 H7B 107.8 . .
C7 C8 C8 113.1(5) . 2_765
C7 C8 H8A 109.0 . .
C8 C8 H8A 109.0 2_765 .
C7 C8 H8B 109.0 . .
C8 C8 H8B 109.0 2_765 .
H8A C8 H8B 107.8 . .
N3 C9 C10 105.5(5) . .
N3 C9 C12 122.2(5) . .
C10 C9 C12 132.3(5) . .
C11 C10 C9 107.3(5) . .
C11 C10 H10 126.4 . .
C9 C10 H10 126.4 . .
N4 C11 C10 109.9(5) . .
N4 C11 C13 120.1(6) . .
C10 C11 C13 130.0(6) . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N3 C14 C15 112.7(4) . .
N3 C14 H14A 109.0 . .
C15 C14 H14A 109.0 . .
N3 C14 H14B 109.0 . .
C15 C14 H14B 109.0 . .
H14A C14 H14B 107.8 . .
C14 C15 C16 112.1(4) . .
C14 C15 H15A 109.2 . .
C16 C15 H15A 109.2 . .
C14 C15 H15B 109.2 . .
C16 C15 H15B 109.2 . .
H15A C15 H15B 107.9 . .
C16 C16 C15 112.5(5) 2 .
C16 C16 H16A 109.1 2 .
C15 C16 H16A 109.1 . .
C16 C16 H16B 109.1 2 .
C15 C16 H16B 109.1 . .
H16A C16 H16B 107.8 . .
N6 C17 Cu1 172.2(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N5 1.895(5) .
Cu1 C17 1.900(5) .
Cu1 N2 2.047(4) .
Cu2 N7 1.897(5) .
Cu2 N6 1.905(6) .
Cu2 N4 2.031(4) .
N1 C1 1.332(6) .
N1 N2 1.375(5) .
N1 C6 1.457(6) .
N2 C3 1.338(6) .
N3 N4 1.351(5) .
N3 C9 1.362(6) .
N3 C14 1.457(6) .
N4 C11 1.343(7) .
N5 C19 1.154(9) 2_665
N5 N5 1.154(9) 2_665
N6 C17 1.152(7) .
N7 C18 1.153(10) 2_556
N7 N7 1.153(10) 2_556
C1 C2 1.374(7) .
C1 C4 1.520(8) .
C2 C3 1.389(7) .
C2 H2 0.9400 .
C3 C5 1.487(7) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C4 H4C 0.9700 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C5 H5C 0.9700 .
C6 C7 1.516(6) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 C8 1.517(6) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C8 C8 1.523(8) 2_765
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C9 C10 1.381(8) .
C9 C12 1.479(9) .
C10 C11 1.372(9) .
C10 H10 0.9400 .
C11 C13 1.495(8) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 H12C 0.9700 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C13 H13C 0.9700 .
C14 C15 1.519(6) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C15 C16 1.526(6) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C16 C16 1.523(9) 2
C16 H16A 0.9800 .
C16 H16B 0.9800 .
