#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:59:06 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179498 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/95/4339504.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_4339504
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         'C10 H6 Cu2 N4'
_chemical_formula_sum            'C10 H6 Cu2 N4'
_chemical_formula_weight         309.27
_chemical_name_common
;
 [(CuCN)₂(Ptz)]
;
_chemical_name_systematic
; 
 catena-poly[!mu-phthalazinedi-!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                 116.8540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3183(2)
_cell_length_b                   10.4748(2)
_cell_length_c                   9.1013(2)
_cell_measurement_temperature    100(2)
_cell_volume                     1047.71(4)
_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 0.969
_diffrn_measured_fraction_theta_max 0.970
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5629
_diffrn_reflns_theta_full        66.97
_diffrn_reflns_theta_max         66.97
_diffrn_reflns_theta_min         5.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.786
_exptl_absorpt_correction_T_max  0.7622
_exptl_absorpt_correction_T_min  0.4967
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0291P)²+1.0363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0562
_reflns_number_gt                869
_reflns_number_total             911
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7007057-file003.cif
_cod_data_source_block           21c
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4339504
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 0.38713(3) 0.58943(2) 0.07197(3) 0.01636(14) Uani 1 1 d .
N1 N 0.35612(15) 0.51838(15) 0.2470(2) 0.0182(4) Uani 1 1 d .
C1 C 0.35862(17) 0.52605(18) -0.1355(2) 0.0160(4) Uani 1 1 d .
N2 N 0.45518(15) 0.76454(15) 0.1688(2) 0.0158(3) Uani 1 1 d .
C2 C 0.41366(18) 0.8735(2) 0.0941(2) 0.0164(4) Uani 1 1 d .
H2 H 0.3527 0.8713 -0.0172 0.020 Uiso 1 1 calc R
C3 C 0.45391(18) 0.99511(18) 0.1687(2) 0.0166(4) Uani 1 1 d .
C4 C 0.40684(19) 1.1120(2) 0.0862(3) 0.0191(4) Uani 1 1 d .
H4 H 0.3443 1.1127 -0.0241 0.023 Uiso 1 1 calc R
C5 C 0.45334(19) 1.22413(18) 0.1686(3) 0.0201(4) Uani 1 1 d .
H5 H 0.4220 1.3031 0.1147 0.024 Uiso 1 1 calc R
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 0.0228(2) 0.01241(19) 0.0146(2) -0.00096(9) 0.00914(15) -0.00062(10)
N1 0.0220(9) 0.0150(8) 0.0183(9) -0.0015(6) 0.0097(7) -0.0018(7)
C1 0.0164(9) 0.0118(9) 0.0189(10) 0.0018(7) 0.0073(8) -0.0001(7)
N2 0.0212(8) 0.0125(8) 0.0149(8) 0.0000(6) 0.0091(7) 0.0003(7)
C2 0.0185(9) 0.0159(9) 0.0148(10) 0.0002(7) 0.0077(8) -0.0010(8)
C3 0.0206(9) 0.0128(9) 0.0210(10) -0.0002(7) 0.0134(8) -0.0004(8)
C4 0.0217(10) 0.0156(9) 0.0208(11) 0.0031(7) 0.0104(8) 0.0013(8)
C5 0.0258(10) 0.0114(9) 0.0273(11) 0.0038(8) 0.0157(9) 0.0026(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
C1 Cu1 N1 132.13(8) . .
C1 Cu1 N2 127.20(7) . .
N1 Cu1 N2 100.61(7) . .
C1 N1 Cu1 168.52(15) 6_566 .
N1 C1 Cu1 171.31(17) 6_565 .
C2 N2 N2 119.29(11) . 2_655
C2 N2 Cu1 124.80(14) . .
N2 N2 Cu1 115.66(5) 2_655 .
N2 C2 C3 124.22(19) . .
N2 C2 H2 117.9 . .
C3 C2 H2 117.9 . .
C3 C3 C4 120.19(12) 2_655 .
C3 C3 C2 116.47(12) 2_655 .
C4 C3 C2 123.3(2) . .
C5 C4 C3 118.7(2) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
C4 C5 C5 121.09(12) . 2_655
C4 C5 H5 119.5 . .
C5 C5 H5 119.5 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 C1 1.8786(19) .
Cu1 N1 1.9463(16) .
Cu1 N2 2.0436(16) .
N1 C1 1.154(3) 6_566
C1 N1 1.154(3) 6_565
N2 C2 1.309(3) .
N2 N2 1.389(3) 2_655
C2 C3 1.424(3) .
C2 H2 0.9500 .
C3 C3 1.400(4) 2_655
C3 C4 1.416(3) .
C4 C5 1.372(3) .
C4 H4 0.9500 .
C5 C5 1.407(4) 2_655
C5 H5 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
C1 Cu1 N1 C1 108.2(8) . 6_566
N2 Cu1 N1 C1 -74.5(8) . 6_566
C1 Cu1 N2 C2 51.07(19) . .
N1 Cu1 N2 C2 -126.39(16) . .
C1 Cu1 N2 N2 -134.74(16) . 2_655
N1 Cu1 N2 N2 47.81(18) . 2_655
N2 N2 C2 C3 -0.4(3) 2_655 .
Cu1 N2 C2 C3 173.61(14) . .
N2 C2 C3 C3 1.7(3) . 2_655
N2 C2 C3 C4 -179.30(19) . .
C3 C3 C4 C5 0.0(3) 2_655 .
C2 C3 C4 C5 -178.96(18) . .
C3 C4 C5 C5 0.5(4) . 2_655
