#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:59:06 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179498 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/95/4339502.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_4339502
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         'C6 H4 Cu2 N4'
_chemical_formula_sum            'C6 H4 Cu2 N4'
_chemical_formula_weight         259.21
_chemical_name_common
;
 [(CuCN)₂(Pdz)]
;
_chemical_name_systematic
; 
 catena-poly[!mu-pyridazinedi-!mu-cyano-)dicopper(I)]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                   7.1652(14)
_cell_length_b                   7.6387(15)
_cell_length_c                   29.683(6)
_cell_measurement_temperature    100(2)
_cell_volume                     1624.6(6)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            18398
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         2.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.995
_exptl_absorpt_correction_T_max  0.5855
_exptl_absorpt_correction_T_min  0.5332
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.56(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.253
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0440
_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)+(0.0001P)²+11.5303P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                2851
_reflns_number_total             2867
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7007057-file003.cif
_cod_data_source_block           11c
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4339502
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 0.30441(16) 1.34570(14) 0.07211(3) 0.0266(3) Uani 1 1 d . . .
Cu2 Cu 0.49584(15) 0.72207(14) 0.06870(3) 0.0263(3) Uani 1 1 d . . .
Cu3 Cu 0.71724(15) 0.27896(14) 0.17778(3) 0.0262(3) Uani 1 1 d . . .
Cu4 Cu 0.90849(16) -0.34597(15) 0.18264(3) 0.0262(3) Uani 1 1 d . . .
N1A N 0.3831(10) 1.1074(8) 0.0678(2) 0.0231(17) Uani 0.65(7) 1 d P A 1
C1A C 0.4304(9) 0.9594(9) 0.0670(2) 0.0221(19) Uani 0.65(7) 1 d P A 1
N2A N 0.6328(8) 0.4476(9) 0.1361(2) 0.0225(19) Uani 0.45(8) 1 d P A 1
C2A C 0.5850(10) 0.5502(9) 0.1088(2) 0.027(2) Uani 0.45(8) 1 d P A 1
N3A N 0.8304(9) -0.1055(9) 0.1840(2) 0.0242(18) Uani 0.58(8) 1 d P A 1
C3A C 0.7852(10) 0.0407(9) 0.1824(2) 0.0255(19) Uani 0.58(8) 1 d P A 1
N4A N 0.1497(9) 1.4623(8) 0.1139(2) 0.0199(18) Uani 0.45(8) 1 d P . 1
C4A C 1.0681(9) -0.4708(8) 0.1428(2) 0.0232(19) Uani 0.45(8) 1 d P . 1
N1B N 0.4304(9) 0.9594(9) 0.0670(2) 0.0221(19) Uani 0.35(7) 1 d P A 2
C1B C 0.3831(10) 1.1074(8) 0.0678(2) 0.0231(17) Uani 0.35(7) 1 d P A 2
N2B N 0.5850(10) 0.5502(9) 0.1088(2) 0.027(2) Uani 0.55(8) 1 d P A 2
C2B C 0.6328(8) 0.4476(9) 0.1361(2) 0.0225(19) Uani 0.55(8) 1 d P A 2
N3B N 0.7852(10) 0.0407(9) 0.1824(2) 0.0255(19) Uani 0.42(8) 1 d P A 2
C3B C 0.8304(9) -0.1055(9) 0.1840(2) 0.0242(18) Uani 0.42(8) 1 d P A 2
N4B N 1.0681(9) -0.4708(8) 0.1428(2) 0.0232(19) Uani 0.55(8) 1 d P . 2
C4B C 0.1497(9) 1.4623(8) 0.1139(2) 0.0199(18) Uani 0.55(8) 1 d P . 2
N5 N 0.3728(9) 1.4427(7) 0.00972(18) 0.0187(12) Uani 1 1 d . . .
N6 N 0.4365(8) 0.6082(7) 0.00699(18) 0.0185(12) Uani 1 1 d . . .
N7 N 0.7373(8) 0.3904(7) 0.24135(18) 0.0202(13) Uani 1 1 d . . .
N8 N 0.7998(9) -0.4419(7) 0.24151(18) 0.0186(12) Uani 1 1 d . . .
C5 C 0.3487(10) 1.3517(10) -0.0283(2) 0.0221(15) Uani 1 1 d . . .
H5 H 0.3029 1.2353 -0.0261 0.027 Uiso 1 1 calc R A .
C6 C 0.3870(10) 0.4186(10) -0.0706(2) 0.0231(15) Uani 1 1 d . . .
H6 H 0.3703 0.3504 -0.0971 0.028 Uiso 1 1 calc R . .
C7 C 0.4505(11) 0.5888(10) -0.0726(2) 0.0279(17) Uani 1 1 d . A .
H7 H 0.4803 0.6424 -0.1006 0.033 Uiso 1 1 calc R . .
C8 C 0.4694(11) 0.6788(11) -0.0324(2) 0.0319(18) Uani 1 1 d . . .
H8 H 0.5081 0.7977 -0.0334 0.038 Uiso 1 1 calc R A .
C9 C 0.6726(10) -0.6790(8) 0.2789(2) 0.0194(15) Uani 1 1 d . . .
H9 H 0.6338 -0.7979 0.2785 0.023 Uiso 1 1 calc R . .
C10 C 0.6581(10) -0.5860(10) 0.3195(2) 0.0300(17) Uani 1 1 d . . .
H10 H 0.6056 -0.6377 0.3457 0.036 Uiso 1 1 calc R . .
C11 C 0.7216(10) -0.4212(10) 0.3197(2) 0.0237(15) Uani 1 1 d . A .
H11 H 0.7194 -0.3534 0.3466 0.028 Uiso 1 1 calc R . .
C12 C 0.7918(10) -0.3507(10) 0.2793(2) 0.0218(14) Uani 1 1 d . . .
H12 H 0.8350 -0.2331 0.2792 0.026 Uiso 1 1 calc R A .
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
N4A Cu1 N1A 131.8(3) . .
N4A Cu1 N5 124.2(2) . .
N1A Cu1 N5 102.3(2) . .
C1A Cu2 C2A 141.0(3) . .
C1A Cu2 N6 109.3(3) . .
C2A Cu2 N6 109.6(2) . .
N2A Cu3 C3A 142.1(3) . .
N2A Cu3 N7 109.8(3) . .
C3A Cu3 N7 108.1(3) . .
C4A Cu4 N3A 131.9(3) . .
C4A Cu4 N8 125.4(2) . .
N3A Cu4 N8 102.3(2) . .
C1A N1A Cu1 177.4(6) . .
N1A C1A Cu2 176.4(6) . .
C2A N2A Cu3 177.2(6) . .
N2A C2A Cu2 175.3(6) . .
C3A N3A Cu4 176.4(6) . .
N3A C3A Cu3 177.8(6) . .
C4A N4A Cu1 173.1(6) 1_475 .
N4A C4A Cu4 170.6(6) 1_635 .
C5 N5 N6 118.8(6) . 1_565
C5 N5 Cu1 122.9(5) . .
N6 N5 Cu1 118.3(4) 1_565 .
C8 N6 N5 120.1(6) . 1_545
C8 N6 Cu2 125.4(5) . .
N5 N6 Cu2 114.2(4) 1_545 .
C9 N7 N8 119.5(5) 1_565 1_565
C9 N7 Cu3 125.4(5) 1_565 .
N8 N7 Cu3 114.4(4) 1_565 .
C12 N8 N7 119.1(6) . 1_545
C12 N8 Cu4 123.5(5) . .
N7 N8 Cu4 117.4(4) 1_545 .
N5 C5 C6 123.3(6) . 1_565
N5 C5 H5 118.4 . .
C6 C5 H5 118.4 1_565 .
C7 C6 C5 116.9(6) . 1_545
C7 C6 H6 121.6 . .
C5 C6 H6 121.6 1_545 .
C8 C7 C6 117.6(6) . .
C8 C7 H7 121.2 . .
C6 C7 H7 121.2 . .
N6 C8 C7 123.2(7) . .
N6 C8 H8 118.4 . .
C7 C8 H8 118.4 . .
N7 C9 C10 123.3(6) 1_545 .
N7 C9 H9 118.4 1_545 .
C10 C9 H9 118.4 . .
C11 C10 C9 117.1(6) . .
C11 C10 H10 121.4 . .
C9 C10 H10 121.4 . .
C10 C11 C12 118.5(6) . .
C10 C11 H11 120.8 . .
C12 C11 H11 120.8 . .
N8 C12 C11 122.5(7) . .
N8 C12 H12 118.7 . .
C11 C12 H12 118.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N4A 1.887(7) .
Cu1 N1A 1.910(6) .
Cu1 N5 2.054(6) .
Cu2 C1A 1.873(7) .
Cu2 C2A 1.883(7) .
Cu2 N6 2.072(6) .
Cu3 N2A 1.885(7) .
Cu3 C3A 1.889(7) .
Cu3 N7 2.075(5) .
Cu4 C4A 1.902(7) .
Cu4 N3A 1.921(7) .
Cu4 N8 2.049(6) .
N1A C1A 1.181(9) .
N2A C2A 1.179(9) .
N3A C3A 1.164(9) .
N4A C4A 1.157(9) 1_475
C4A N4A 1.157(9) 1_635
N5 C5 1.336(8) .
N5 N6 1.346(8) 1_565
N6 C8 1.308(9) .
N6 N5 1.346(8) 1_545
N7 C9 1.319(8) 1_565
N7 N8 1.357(8) 1_565
N8 C12 1.323(8) .
N8 N7 1.357(8) 1_545
C5 C6 1.384(10) 1_565
C5 H5 0.9500 .
C6 C7 1.379(11) .
C6 C5 1.384(10) 1_545
C6 H6 0.9500 .
C7 C8 1.384(11) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 N7 1.319(8) 1_545
C9 C10 1.402(10) .
C9 H9 0.9500 .
C10 C11 1.338(11) .
C10 H10 0.9500 .
C11 C12 1.407(10) .
C11 H11 0.9500 .
C12 H12 0.9500 .
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
N4A Cu1 N5 C5 -127.1(6) . .
N1A Cu1 N5 C5 39.9(6) . .
N4A Cu1 N5 N6 49.7(6) . 1_565
N1A Cu1 N5 N6 -143.2(5) . 1_565
C1A Cu2 N6 C8 42.2(7) . .
C2A Cu2 N6 C8 -140.9(6) . .
C1A Cu2 N6 N5 -143.2(5) . 1_545
C2A Cu2 N6 N5 33.7(5) . 1_545
N2A Cu3 N7 C9 132.7(6) . 1_565
C3A Cu3 N7 C9 -45.9(6) . 1_565
N2A Cu3 N7 N8 -37.9(5) . 1_565
C3A Cu3 N7 N8 143.5(5) . 1_565
C4A Cu4 N8 C12 137.2(6) . .
N3A Cu4 N8 C12 -36.8(6) . .
C4A Cu4 N8 N7 -41.3(6) . 1_545
N3A Cu4 N8 N7 144.8(5) . 1_545
N6 N5 C5 C6 0.4(11) 1_565 1_565
Cu1 N5 C5 C6 177.2(5) . 1_565
C5 C6 C7 C8 -0.5(10) 1_545 .
N5 N6 C8 C7 -3.2(11) 1_545 .
Cu2 N6 C8 C7 171.1(6) . .
C6 C7 C8 N6 2.6(12) . .
N7 C9 C10 C11 -3.0(11) 1_545 .
C9 C10 C11 C12 2.2(11) . .
N7 N8 C12 C11 0.4(11) 1_545 .
Cu4 N8 C12 C11 -178.0(5) . .
C10 C11 C12 N8 -1.1(11) . .
