#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:59:06 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179498 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/95/4339501.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_4339501
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           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.2010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.92800(10)
_cell_length_b                   14.6097(2)
_cell_length_c                   8.05920(10)
_cell_measurement_temperature    100(2)
_cell_volume                     770.342(19)
_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 0.951
_diffrn_measured_fraction_theta_max 0.951
_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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4117
_diffrn_reflns_theta_full        66.98
_diffrn_reflns_theta_max         66.98
_diffrn_reflns_theta_min         6.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.321
_exptl_absorpt_correction_T_max  0.5705
_exptl_absorpt_correction_T_min  0.2295
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0216
_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)+(0.0255P)²+1.7123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0559
_reflns_number_gt                656
_reflns_number_total             661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7007057-file003.cif
_cod_data_source_block           11a
_cod_original_cell_volume        770.342(18)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4339501
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Cu1 Cu 0.12570(5) 0.06757(2) 0.07807(4) 0.01623(16) Uani 1 1 d .
N1 N 0.0177(3) 0.05471(14) -0.1746(3) 0.0172(4) Uani 0.50 1 d P
N2 N 0.4125(3) 0.07100(12) 0.2110(3) 0.0156(4) Uani 0.50 1 d P
N3 N 0.0092(3) 0.18090(12) 0.1691(2) 0.0118(4) Uani 1 1 d .
C1 C 0.0177(3) 0.05471(14) -0.1746(3) 0.0172(4) Uani 0.50 1 d P
C2 C 0.4125(3) 0.07100(12) 0.2110(3) 0.0156(4) Uani 0.50 1 d P
C3 C 0.0135(3) 0.26055(15) 0.0900(3) 0.0154(4) Uani 1 1 d .
C4 C 0.0055(4) 0.34528(15) 0.1665(3) 0.0183(5) Uani 1 1 d .
H3 H 0.018(4) 0.2572(17) -0.024(4) 0.015(6) Uiso 1 1 d .
H4 H 0.005(4) 0.399(2) 0.107(3) 0.016(6) Uiso 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0227(2) 0.0102(2) 0.0173(2) 0.00128(11) 0.00863(17) 0.00278(11)
N1 0.0177(10) 0.0150(10) 0.0197(10) 0.0029(8) 0.0072(11) 0.0026(7)
N2 0.0247(10) 0.0069(10) 0.0169(12) -0.0003(7) 0.0091(10) -0.0004(7)
N3 0.0127(8) 0.0088(9) 0.0127(9) 0.0004(6) 0.0027(8) 0.0009(6)
C1 0.0177(10) 0.0150(10) 0.0197(10) 0.0029(8) 0.0072(11) 0.0026(7)
C2 0.0247(10) 0.0069(10) 0.0169(12) -0.0003(7) 0.0091(10) -0.0004(7)
C3 0.0183(11) 0.0135(11) 0.0147(11) 0.0019(8) 0.0056(9) 0.0017(8)
C4 0.0262(12) 0.0079(11) 0.0229(12) 0.0038(9) 0.0110(10) 0.0020(8)
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
N2 Cu1 N1 124.07(9) . .
N2 Cu1 N3 103.45(7) . .
N1 Cu1 N3 112.86(8) . .
N2 Cu1 C1 108.29(8) . 5
N1 Cu1 C1 102.70(7) . 5
N3 Cu1 C1 103.78(7) . 5
N2 Cu1 N1 108.29(8) . 5
N1 Cu1 N1 102.70(7) . 5
N3 Cu1 N1 103.78(7) . 5
C1 Cu1 N1 0.00(12) 5 5
N2 Cu1 Cu1 132.75(6) . 5
N1 Cu1 Cu1 57.53(6) . 5
N3 Cu1 Cu1 119.24(5) . 5
C1 Cu1 Cu1 45.17(6) 5 5
N1 Cu1 Cu1 45.17(6) 5 5
C1 N1 Cu1 168.5(2) 2_554 .
N1 N1 Cu1 168.5(2) 2_554 .
C1 N1 Cu1 112.90(14) 2_554 5
N1 N1 Cu1 112.90(14) 2_554 5
Cu1 N1 Cu1 77.30(7) . 5
C2 N2 Cu1 178.11(17) 2_655 .
N2 N2 Cu1 178.11(17) 2_655 .
C3 N3 N3 119.09(12) . 2
C3 N3 Cu1 117.02(14) . .
N3 N3 Cu1 120.77(8) 2 .
N3 C3 C4 123.7(2) . .
N3 C3 H3 116.1(16) . .
C4 C3 H3 120.2(16) . .
C4 C4 C3 117.21(13) 2 .
C4 C4 H4 121.5(17) 2 .
C3 C4 H4 121.3(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 1.923(2) .
Cu1 N1 1.934(2) .
Cu1 N3 2.0788(17) .
Cu1 C1 2.300(2) 5
Cu1 N1 2.300(2) 5
Cu1 Cu1 2.6597(6) 5
N1 C1 1.159(4) 2_554
N1 N1 1.159(4) 2_554
N1 Cu1 2.300(2) 5
N2 C2 1.168(5) 2_655
N2 N2 1.168(5) 2_655
N3 C3 1.332(3) .
N3 N3 1.350(3) 2
C3 C4 1.392(3) .
C3 H3 0.93(3) .
C4 C4 1.373(5) 2
C4 H4 0.91(3) .
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
N2 Cu1 N1 C1 -30.7(7) . 2_554
N3 Cu1 N1 C1 95.4(7) . 2_554
C1 Cu1 N1 C1 -153.5(7) 5 2_554
N1 Cu1 N1 C1 -153.5(7) 5 2_554
Cu1 Cu1 N1 C1 -153.5(7) 5 2_554
N2 Cu1 N1 N1 -30.7(7) . 2_554
N3 Cu1 N1 N1 95.4(7) . 2_554
C1 Cu1 N1 N1 -153.5(7) 5 2_554
N1 Cu1 N1 N1 -153.5(7) 5 2_554
Cu1 Cu1 N1 N1 -153.5(7) 5 2_554
N2 Cu1 N1 Cu1 122.74(8) . 5
N3 Cu1 N1 Cu1 -111.10(7) . 5
C1 Cu1 N1 Cu1 0.0 5 5
N1 Cu1 N1 Cu1 0.0 5 5
N2 Cu1 N3 C3 87.11(17) . .
N1 Cu1 N3 C3 -49.44(18) . .
C1 Cu1 N3 C3 -159.88(15) 5 .
N1 Cu1 N3 C3 -159.88(15) 5 .
Cu1 Cu1 N3 C3 -113.87(15) 5 .
N2 Cu1 N3 N3 -72.71(19) . 2
N1 Cu1 N3 N3 150.73(18) . 2
C1 Cu1 N3 N3 40.3(2) 5 2
N1 Cu1 N3 N3 40.3(2) 5 2
Cu1 Cu1 N3 N3 86.31(19) 5 2
N3 N3 C3 C4 1.7(4) 2 .
Cu1 N3 C3 C4 -158.43(18) . .
N3 C3 C4 C4 0.7(4) . 2
