#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:59:06 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179498 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/95/4339500.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_4339500
loop_
_publ_author_name
'Tronic, Tristan A.'
'deKrafft, Kathryn E'
'Lim, Mi Jung'
'Ley, Amanda N.'
'Pike, Robert D.'
_publ_section_title
;
 Copper(I) cyanide networks: synthesis, luminescence behavior and thermal
 analysis. Part 1. Diimine ligands.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8897
_journal_page_last               8912
_journal_paper_doi               10.1021/ic7007057
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C12 H6 Cu4 N6'
_chemical_formula_sum            'C12 H6 Cu4 N6'
_chemical_formula_weight         488.39
_chemical_name_common
;
 [(CuCN)₄(Qnz)]
;
_chemical_name_systematic
; 
 catena-poly[!mu-quinazolinetetra-!mu-cyano-)tetracopper(I)]
;
_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                106.253(4)
_cell_angle_beta                 115.356(3)
_cell_angle_gamma                97.651(4)
_cell_formula_units_Z            2
_cell_length_a                   9.0092(4)
_cell_length_b                   9.2401(7)
_cell_length_c                   10.0496(4)
_cell_measurement_temperature    100(2)
_cell_volume                     694.24(8)
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker AXS, 2004)'
_computing_data_reduction        SAINTPLUS
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'XSHELL (Bruker, 2004)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker SMART Apex II CCD'
_diffrn_measurement_method       'ω and ψ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11319
_diffrn_reflns_theta_full        66.98
_diffrn_reflns_theta_max         66.98
_diffrn_reflns_theta_min         5.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.914
_exptl_absorpt_correction_T_max  0.7695
_exptl_absorpt_correction_T_min  0.5447
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0359
_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)+(0.0475P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                1978
_reflns_number_total             2390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7007057-file003.cif
_cod_data_source_block           10d
_cod_original_cell_volume        694.23(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4339500
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_group
Cu1 Cu 0.19371(7) 0.53642(6) 0.27868(6) 0.01272(16) Uani 1 1 d . .
Cu2 Cu 0.36473(8) 0.60891(7) 0.14894(8) 0.02052(18) Uani 1 1 d . .
Cu3 Cu 0.54626(7) 1.12457(6) 0.13582(7) 0.01281(17) Uani 1 1 d . .
Cu4 Cu 0.28549(7) 1.15211(7) 0.22202(7) 0.02028(18) Uani 1 1 d . .
N1 N 0.0471(5) 0.5085(4) 0.0644(5) 0.0184(8) Uani 0.50 1 d P .
C1 C 0.0471(5) 0.5085(4) 0.0644(5) 0.0184(8) Uani 0.50 1 d P .
C2A C 0.4246(5) 0.4201(4) 0.1272(4) 0.0139(10) Uani 0.57(5) 1 d P 1
N2A N 0.4658(5) 1.3068(4) 0.1256(4) 0.0135(10) Uani 0.57(5) 1 d P 1
N2B N 0.4246(5) 0.4201(4) 0.1272(4) 0.0139(10) Uani 0.43(5) 1 d P 2
C2B C 0.4658(5) 1.3068(4) 0.1256(4) 0.0135(10) Uani 0.43(5) 1 d P 2
N3 N 0.3983(4) 0.8063(4) 0.1338(4) 0.0159(7) Uani 1 1 d . .
C3 C 0.4439(5) 0.9232(4) 0.1219(4) 0.0114(8) Uani 1 1 d . .
N4 N 0.4625(5) 1.2639(4) 0.4298(4) 0.0185(7) Uani 1 1 d . .
C4 C 0.4137(5) 0.6618(4) 0.4509(5) 0.0133(8) Uani 1 1 d . .
N5 N 0.0679(5) 1.0372(4) 0.0508(4) 0.0164(8) Uani 0.50 1 d P .
C5 C 0.0679(5) 1.0372(4) 0.0508(4) 0.0164(8) Uani 0.50 1 d P .
N6 N 0.8157(4) 1.2186(4) 0.2912(4) 0.0114(6) Uani 1 1 d . .
N7 N 0.0739(4) 0.3983(4) 0.3521(4) 0.0133(7) Uani 1 1 d . .
C6 C 0.9050(5) 1.3122(4) 0.2571(4) 0.0132(8) Uani 1 1 d . .
H6 H 0.8464 1.3209 0.1567 0.016 Uiso 1 1 calc R .
C7 C 0.1557(5) 0.3886(5) 0.4925(5) 0.0137(8) Uani 1 1 d . .
H7 H 0.2729 0.4480 0.5614 0.016 Uiso 1 1 calc R .
C8 C 0.0746(5) 0.2929(4) 0.5434(4) 0.0105(8) Uani 1 1 d . .
C9 C 0.1600(5) 0.2822(5) 0.6955(5) 0.0181(9) Uani 1 1 d . .
H9 H 0.2768 0.3412 0.7675 0.022 Uiso 1 1 calc R .
C10 C 0.0731(5) 0.1869(5) 0.7372(5) 0.0175(9) Uani 1 1 d . .
H10 H 0.1296 0.1790 0.8381 0.021 Uiso 1 1 calc R .
C11 C -0.1002(5) 0.1005(5) 0.6305(5) 0.0179(8) Uani 1 1 d . .
H11 H -0.1592 0.0354 0.6614 0.021 Uiso 1 1 calc R .
C12 C -0.1869(5) 0.1075(5) 0.4825(5) 0.0160(8) Uani 1 1 d . .
H12 H -0.3036 0.0473 0.4122 0.019 Uiso 1 1 calc R .
C13 C -0.1000(5) 0.2052(4) 0.4370(5) 0.0122(8) Uani 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
C4 Cu1 N1 139.58(17) . .
C4 Cu1 N7 109.34(15) . .
N1 Cu1 N7 110.96(15) . .
C4 Cu1 Cu2 75.33(12) . .
N1 Cu1 Cu2 68.56(12) . .
N7 Cu1 Cu2 157.93(10) . .
N3 Cu2 C2A 147.20(16) . .
N3 Cu2 Cu1 121.04(11) . .
C2A Cu2 Cu1 91.27(12) . .
C3 Cu3 N2A 132.77(16) . .
C3 Cu3 N6 115.75(13) . .
N2A Cu3 N6 104.62(14) . .
C3 Cu3 C3 105.73(12) . 2_675
N2A Cu3 C3 92.30(13) . 2_675
N6 Cu3 C3 96.62(12) . 2_675
C3 Cu3 Cu3 63.67(12) . 2_675
N2A Cu3 Cu3 120.66(11) . 2_675
N6 Cu3 Cu3 114.19(9) . 2_675
C3 Cu3 Cu3 42.06(8) 2_675 2_675
C3 Cu3 Cu4 71.90(12) . .
N2A Cu3 Cu4 64.62(11) . .
N6 Cu3 Cu4 126.38(9) . .
C3 Cu3 Cu4 134.19(8) 2_675 .
Cu3 Cu3 Cu4 115.64(3) 2_675 .
N5 Cu4 N4 160.75(16) . .
N5 Cu4 Cu3 111.66(12) . .
N4 Cu4 Cu3 86.80(11) . .
C1 N1 Cu1 177.3(5) 2_565 .
N1 N1 Cu1 177.3(5) 2_565 .
N2A C2A Cu2 175.0(3) 1_545 .
C2A N2A Cu3 176.5(3) 1_565 .
C3 N3 Cu2 167.8(3) . .
N3 C3 Cu3 171.0(3) . .
N3 C3 Cu3 112.1(3) . 2_675
Cu3 C3 Cu3 74.27(12) . 2_675
C4 N4 Cu4 170.3(3) 2_676 .
N4 C4 Cu1 169.9(4) 2_676 .
C5 N5 Cu4 176.9(5) 2_575 .
N5 N5 Cu4 176.9(5) 2_575 .
C6 N6 C13 117.3(3) . 1_665
C6 N6 Cu3 118.2(2) . .
C13 N6 Cu3 124.0(3) 1_665 .
C7 N7 C6 117.3(3) . 1_445
C7 N7 Cu1 121.7(3) . .
C6 N7 Cu1 121.1(2) 1_445 .
N6 C6 N7 126.3(3) . 1_665
N6 C6 H6 116.9 . .
N7 C6 H6 116.9 1_665 .
N7 C7 C8 122.0(4) . .
N7 C7 H7 119.0 . .
C8 C7 H7 119.0 . .
C7 C8 C13 117.4(3) . .
C7 C8 C9 122.9(3) . .
C13 C8 C9 119.7(3) . .
C10 C9 C8 119.8(4) . .
C10 C9 H9 120.1 . .
C8 C9 H9 120.1 . .
C9 C10 C11 119.9(4) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C12 C11 C10 122.0(4) . .
C12 C11 H11 119.0 . .
C10 C11 H11 119.0 . .
C11 C12 C13 119.1(4) . .
C11 C12 H12 120.5 . .
C13 C12 H12 120.5 . .
N6 C13 C12 120.7(3) 1_445 .
N6 C13 C8 119.8(3) 1_445 .
C12 C13 C8 119.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 C4 1.896(4) .
Cu1 N1 1.900(4) .
Cu1 N7 2.044(3) .
Cu1 Cu2 2.5410(8) .
Cu2 N3 1.868(3) .
Cu2 C2A 1.876(4) .
Cu3 C3 1.902(4) .
Cu3 N2A 1.931(4) .
Cu3 N6 2.125(3) .
Cu3 C3 2.545(4) 2_675
Cu3 Cu3 2.7330(11) 2_675
Cu3 Cu4 2.8484(9) .
Cu4 N5 1.861(4) .
Cu4 N4 1.864(4) .
N1 C1 1.153(7) 2_565
N1 N1 1.153(7) 2_565
C2A N2A 1.155(5) 1_545
N2A C2A 1.154(5) 1_565
N3 C3 1.161(5) .
C3 Cu3 2.545(4) 2_675
N4 C4 1.159(5) 2_676
C4 N4 1.159(5) 2_676
N5 C5 1.151(7) 2_575
N5 N5 1.151(7) 2_575
N6 C6 1.315(5) .
N6 C13 1.383(5) 1_665
N7 C7 1.320(5) .
N7 C6 1.367(5) 1_445
C6 N7 1.367(5) 1_665
C6 H6 0.9500 .
C7 C8 1.406(5) .
C7 H7 0.9500 .
C8 C13 1.418(5) .
C8 C9 1.427(5) .
C9 C10 1.367(6) .
C9 H9 0.9500 .
C10 C11 1.407(6) .
C10 H10 0.9500 .
C11 C12 1.378(6) .
C11 H11 0.9500 .
C12 C13 1.410(5) .
C12 H12 0.9500 .
C13 N6 1.383(5) 1_445
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
C4 Cu1 Cu2 N3 -79.61(17) . .
N1 Cu1 Cu2 N3 81.87(17) . .
N7 Cu1 Cu2 N3 175.0(3) . .
C4 Cu1 Cu2 C2A 94.52(16) . .
N1 Cu1 Cu2 C2A -104.00(16) . .
N7 Cu1 Cu2 C2A -10.9(3) . .
C3 Cu3 Cu4 N5 -66.09(16) . .
N2A Cu3 Cu4 N5 94.97(16) . .
N6 Cu3 Cu4 N5 -175.17(15) . .
C3 Cu3 Cu4 N5 28.50(17) 2_675 .
Cu3 Cu3 Cu4 N5 -18.50(12) 2_675 .
C3 Cu3 Cu4 N4 108.26(15) . .
N2A Cu3 Cu4 N4 -90.68(15) . .
N6 Cu3 Cu4 N4 -0.82(15) . .
C3 Cu3 Cu4 N4 -157.14(15) 2_675 .
Cu3 Cu3 Cu4 N4 155.85(11) 2_675 .
C2A Cu2 N3 C3 -11.0(17) . .
Cu1 Cu2 N3 C3 158.1(15) . .
Cu2 N3 C3 Cu3 57.9(16) . 2_675
N2A Cu3 C3 Cu3 108.50(18) . 2_675
N6 Cu3 C3 Cu3 -105.60(12) . 2_675
C3 Cu3 C3 Cu3 0.000(2) 2_675 2_675
Cu4 Cu3 C3 Cu3 132.05(8) . 2_675
N1 Cu1 C4 N4 148.9(18) . 2_676
N7 Cu1 C4 N4 -26.6(19) . 2_676
Cu2 Cu1 C4 N4 176.0(19) . 2_676
C3 Cu3 N6 C6 149.8(3) . .
N2A Cu3 N6 C6 -55.4(3) . .
C3 Cu3 N6 C6 38.7(3) 2_675 .
Cu3 Cu3 N6 C6 78.6(3) 2_675 .
Cu4 Cu3 N6 C6 -124.4(3) . .
C3 Cu3 N6 C13 -39.4(3) . 1_665
N2A Cu3 N6 C13 115.4(3) . 1_665
C3 Cu3 N6 C13 -150.4(3) 2_675 1_665
Cu3 Cu3 N6 C13 -110.5(3) 2_675 1_665
Cu4 Cu3 N6 C13 46.4(3) . 1_665
C4 Cu1 N7 C7 -8.7(3) . .
N1 Cu1 N7 C7 174.4(3) . .
Cu2 Cu1 N7 C7 90.0(4) . .
C4 Cu1 N7 C6 171.1(3) . 1_445
N1 Cu1 N7 C6 -5.7(3) . 1_445
Cu2 Cu1 N7 C6 -90.2(4) . 1_445
C13 N6 C6 N7 0.0(6) 1_665 1_665
Cu3 N6 C6 N7 171.4(3) . 1_665
C6 N7 C7 C8 0.7(5) 1_445 .
Cu1 N7 C7 C8 -179.5(3) . .
N7 C7 C8 C13 0.4(6) . .
N7 C7 C8 C9 -179.2(4) . .
C7 C8 C9 C10 179.9(4) . .
C13 C8 C9 C10 0.4(6) . .
C8 C9 C10 C11 -0.4(6) . .
C9 C10 C11 C12 0.5(6) . .
C10 C11 C12 C13 -0.6(6) . .
C11 C12 C13 N6 -178.2(4) . 1_445
C11 C12 C13 C8 0.6(6) . .
C7 C8 C13 N6 -1.3(5) . 1_445
C9 C8 C13 N6 178.3(3) . 1_445
C7 C8 C13 C12 180.0(4) . .
C9 C8 C13 C12 -0.5(5) . .
