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#$Date: 2016-03-23 15:25:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179327 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/24/4322420.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_4322420
loop_
_publ_author_name
'Douglas J. Chesnut'
'Anakarin Kusnetzow'
'Robert Birge'
'Jon Zubieta'
_publ_section_title
;
 Ligand Influences on Copper Cyanide Solid-State Architecture: Flattened
 and Fused "Slinky", Corrugated Sheet, and Ribbon Motifs in the
 Copper-Cyanide-Triazolate-Organoamine Family
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5484
_journal_page_last               5494
_journal_paper_doi               10.1021/ic990385q
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C7 H2 Cu6 N8'
_chemical_formula_weight         579.4
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.108(2)
_cell_length_b                   8.886(2)
_cell_length_c                   15.397(3)
_cell_measurement_temperature    115(2)
_cell_volume                     1519.8(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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9304
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    8.243
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    2.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1096
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       0.0026(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   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0396P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0627
_reflns_number_gt                1606
_reflns_number_total             1872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990385q_1.cif
_cod_data_source_block           '[Cu6(CN)5(trz)]'
_cod_database_code               4322420
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.42003(3) 0.83253(4) 0.16707(2) 0.02169(11) Uani 1 1 d . . .
Cu2 Cu 0.7500 0.5000 0.08608(2) 0.01283(11) Uani 1 2 d S . .
Cu3 Cu 0.84738(3) 0.34159(3) -0.281338(19) 0.01853(11) Uani 1 1 d . . .
Cu4 Cu 1.0000 0.0000 -0.5000 0.01961(13) Uani 1 2 d S . .
N6 N 0.7500 0.5000 -0.04335(18) 0.0158(6) Uani 1 2 d S . .
N7 N 0.79048(19) 0.4407(2) -0.18070(12) 0.0149(4) Uani 1 1 d . . .
C1 C 0.2909(2) 0.9600(3) 0.17877(16) 0.0225(5) Uani 0.50 1 d P . .
N1 N 0.2909(2) 0.9600(3) 0.17877(16) 0.0225(5) Uani 0.50 1 d P . .
C2 C 0.54492(19) 0.7043(3) 0.14451(15) 0.0163(5) Uani 0.50 1 d P . .
N2 N 0.54492(19) 0.7043(3) 0.14451(15) 0.0163(5) Uani 0.50 1 d P . .
C3 C 0.6233(2) 0.6239(3) 0.12624(15) 0.0198(5) Uani 0.50 1 d P . .
N3 N 0.6233(2) 0.6239(3) 0.12624(15) 0.0198(5) Uani 0.50 1 d P . .
C4 C 0.9095(2) 0.2125(3) -0.36455(16) 0.0196(5) Uani 0.50 1 d P . .
N4 N 0.9095(2) 0.2125(3) -0.36455(16) 0.0196(5) Uani 0.50 1 d P . .
C5 C 0.9444(2) 0.1317(3) -0.41736(14) 0.0168(5) Uani 0.50 1 d P . .
N5 N 0.9444(2) 0.1317(3) -0.41736(14) 0.0168(5) Uani 0.50 1 d P . .
C6 C 0.8118(2) 0.4101(3) -0.09763(15) 0.0160(5) Uani 1 1 d . . .
H6 H 0.8638 0.3347 -0.0790 0.019 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'
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
C2 Cu1 C1 174.56(11) . . ?
N3 Cu2 C3 0.00(19) 2_665 2_665 ?
N3 Cu2 C3 141.83(14) 2_665 . ?
C3 Cu2 C3 141.83(14) 2_665 . ?
N3 Cu2 N6 109.08(7) 2_665 . ?
C3 Cu2 N6 109.08(7) 2_665 . ?
C3 Cu2 N6 109.08(7) . . ?
N3 Cu2 Cu3 76.04(7) 2_665 7_566 ?
C3 Cu2 Cu3 76.04(7) 2_665 7_566 ?
C3 Cu2 Cu3 75.39(7) . 7_566 ?
N6 Cu2 Cu3 138.987(11) . 7_566 ?
N3 Cu2 Cu3 75.39(7) 2_665 8_756 ?
C3 Cu2 Cu3 75.39(7) 2_665 8_756 ?
C3 Cu2 Cu3 76.04(7) . 8_756 ?
N6 Cu2 Cu3 138.987(11) . 8_756 ?
Cu3 Cu2 Cu3 82.03(2) 7_566 8_756 ?
C4 Cu3 N7 168.32(10) . . ?
C4 Cu3 Cu2 87.09(8) . 7_565 ?
N7 Cu3 Cu2 104.03(6) . 7_565 ?
C5 Cu4 N5 180.00(10) . 5_754 ?
C5 Cu4 C5 180.00(10) . 5_754 ?
N5 Cu4 C5 0.00(16) 5_754 5_754 ?
C6 N6 C6 103.1(3) 2_665 . ?
C6 N6 Cu2 128.43(14) 2_665 . ?
C6 N6 Cu2 128.43(14) . . ?
C6 N7 N7 105.72(13) . 2_665 ?
C6 N7 Cu3 129.36(16) . . ?
N7 N7 Cu3 124.83(6) 2_665 . ?
N1 C1 C1 0.0(3) 2_575 2_575 ?
N1 C1 Cu1 174.37(8) 2_575 . ?
C1 C1 Cu1 174.37(8) 2_575 . ?
C3 C2 Cu1 176.9(2) . . ?
C2 C3 Cu2 174.8(2) . . ?
C5 C4 Cu3 177.8(2) . . ?
C4 C5 Cu4 178.9(2) . . ?
N7 C6 N6 112.7(2) . . ?
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 C2 1.829(2) . ?
Cu1 C1 1.837(2) . ?
Cu2 N3 1.891(2) 2_665 ?
Cu2 C3 1.891(2) 2_665 ?
Cu2 C3 1.891(2) . ?
Cu2 N6 1.993(3) . ?
Cu2 Cu3 2.7053(6) 7_566 ?
Cu2 Cu3 2.7053(6) 8_756 ?
Cu3 C4 1.853(2) . ?
Cu3 N7 1.8909(19) . ?
Cu3 Cu2 2.7053(6) 7_565 ?
Cu4 C5 1.836(2) . ?
Cu4 N5 1.836(2) 5_754 ?
Cu4 C5 1.836(2) 5_754 ?
N6 C6 1.344(3) 2_665 ?
N6 C6 1.344(3) . ?
N7 C6 1.329(3) . ?
N7 N7 1.386(4) 2_665 ?
C1 N1 1.153(5) 2_575 ?
C1 C1 1.153(5) 2_575 ?
C2 C3 1.160(3) . ?
C4 C5 1.152(3) . ?
