#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/91/2219142.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2219142
loop_
_publ_author_name
'Lin, Shi-Hong'
'Yang, Ying-Yi'
'Ng, Seik Weng'
_publ_section_title
catena-Poly[{μ-cyanido-bis[(4,4'-dimethyl-2,2'-bipyridine-κ²N,N')copper(I)]}-μ-cyanido-copper(I)-μ-cyanido]
_journal_coeditor_code           RK2103
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1076
_journal_paper_doi               10.1107/S1600536808022964
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu3 (C N)3 (C12 H12 N2)2]'
_chemical_formula_moiety         'C27 H24 Cu3 N7'
_chemical_formula_sum            'C27 H24 Cu3 N7'
_chemical_formula_weight         637.15
_chemical_name_systematic
;
catena-Poly[{μ-cyanido-bis[(4,4'-dimethyl-2,2'-bipyridine-
κ²N,N')copper(I)]}-μ-cyanido-copper(I)-μ-cyanido]
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.1460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7196(7)
_cell_length_b                   12.3700(9)
_cell_length_c                   20.9182(14)
_cell_measurement_reflns_used    2750
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.5
_cell_volume                     2730.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'φ and ω'
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8685
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.344
_exptl_absorpt_correction_T_max  0.7054
_exptl_absorpt_correction_T_min  0.5398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         3125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0376
_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)+(0.065P)²+0.8323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                2491
_reflns_number_total             3125
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            rk2103.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2219142
_cod_database_fobs_code          2219142
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Cu Cu1 0.74268(3) 0.41078(2) 0.072850(16) 0.04716(14) Uani d . 1
Cu Cu2 0.5000 0.41827(4) 0.2500 0.05469(16) Uani d S 1
N N1 0.75592(19) 0.54384(16) 0.01065(10) 0.0420(5) Uani d . 1
N N2 0.92273(18) 0.47469(15) 0.11124(9) 0.0406(4) Uani d . 1
N N3 0.6442(3) 0.41773(18) 0.14085(14) 0.0519(6) Uani d P 0.50
N N4 0.5915(2) 0.4184(2) 0.18400(12) 0.0502(6) Uani d P 0.50
N N5 0.7489(2) 0.28632(17) 0.01721(11) 0.0487(6) Uani d P 0.50
C C3' 0.6442(3) 0.41773(18) 0.14085(14) 0.0519(6) Uani d P 0.50
C C4' 0.5915(2) 0.4184(2) 0.18400(12) 0.0502(6) Uani d P 0.50
C C5' 0.7489(2) 0.28632(17) 0.01721(11) 0.0487(6) Uani d P 0.50
C C1 0.6717(3) 0.5725(2) -0.04135(14) 0.0531(6) Uani d . 1
H H1 0.5932 0.5384 -0.0485 0.064 Uiso calc R 1
C C2 0.6951(3) 0.6501(2) -0.08494(13) 0.0562(7) Uani d . 1
H H2 0.6325 0.6680 -0.1200 0.067 Uiso calc R 1
C C3 0.8105(3) 0.7011(2) -0.07670(12) 0.0493(6) Uani d . 1
C C4 0.8992(2) 0.67121(18) -0.02273(12) 0.0450(6) Uani d . 1
H H4 0.9791 0.7030 -0.0154 0.054 Uiso calc R 1
C C5 0.8687(2) 0.59363(16) 0.02044(12) 0.0385(5) Uani d . 1
C C6 0.8409(4) 0.7858(2) -0.12307(15) 0.0699(9) Uani d . 1
H H6A 0.8117 0.7623 -0.1669 0.105 Uiso calc R 1
H H6B 0.9309 0.7970 -0.1164 0.105 Uiso calc R 1
H H6C 0.7997 0.8523 -0.1156 0.105 Uiso calc R 1
C C7 0.9594(2) 0.56084(18) 0.07973(11) 0.0391(5) Uani d . 1
C C8 1.0699(2) 0.61388(19) 0.10154(13) 0.0461(6) Uani d . 1
H H8 1.0910 0.6739 0.0789 0.055 Uiso calc R 1
C C9 1.1516(3) 0.5801(2) 0.15691(14) 0.0523(6) Uani d . 1
C C10 1.1131(3) 0.4918(2) 0.18924(14) 0.0559(7) Uani d . 1
H H10 1.1634 0.4661 0.2270 0.067 Uiso calc R 1
C C11 1.0006(3) 0.4430(2) 0.16498(13) 0.0516(6) Uani d . 1
H H11 0.9766 0.3837 0.1873 0.062 Uiso calc R 1
C C12 1.2752(3) 0.6366(3) 0.18039(18) 0.0781(10) Uani d . 1
H H12A 1.3038 0.6203 0.2255 0.117 Uiso calc R 1
H H12B 1.2635 0.7133 0.1751 0.117 Uiso calc R 1
H H12C 1.3372 0.6125 0.1556 0.117 Uiso calc R 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N3 Cu1 N5 . . 124.25(9)
N3 Cu1 N2 . . 106.70(9)
N5 Cu1 N2 . . 113.61(9)
N3 Cu1 N1 . . 121.75(9)
N5 Cu1 N1 . . 103.61(9)
N2 Cu1 N1 . . 77.69(7)
N4 Cu2 C4' . 2_655 179.88(15)
C4' Cu2 N4 2_655 2_655 0.00(12)
C1 N1 C5 . . 117.7(2)
C1 N1 Cu1 . . 126.79(17)
C5 N1 Cu1 . . 114.80(16)
C11 N2 C7 . . 116.8(2)
C11 N2 Cu1 . . 127.21(16)
C7 N2 Cu1 . . 115.86(16)
N4 N3 Cu1 . . 175.6(3)
N3 N4 Cu2 . . 177.1(3)
C5' N5 Cu1 7_655 . 178.3(3)
N5 N5 Cu1 7_655 . 178.3(3)
N1 C1 C2 . . 123.4(2)
N1 C1 H1 . . 118.3
C2 C1 H1 . . 118.3
C3 C2 C1 . . 120.2(3)
C3 C2 H2 . . 119.9
C1 C2 H2 . . 119.9
C2 C3 C4 . . 116.8(2)
C2 C3 C6 . . 122.2(3)
C4 C3 C6 . . 120.9(2)
C3 C4 C5 . . 120.2(2)
C3 C4 H4 . . 119.9
C5 C4 H4 . . 119.9
N1 C5 C4 . . 121.7(2)
N1 C5 C7 . . 116.1(2)
C4 C5 C7 . . 122.2(2)
C3 C6 H6A . . 109.5
C3 C6 H6B . . 109.5
H6A C6 H6B . . 109.5
C3 C6 H6C . . 109.5
H6A C6 H6C . . 109.5
H6B C6 H6C . . 109.5
N2 C7 C8 . . 121.9(2)
N2 C7 C5 . . 114.8(2)
C8 C7 C5 . . 123.3(2)
C7 C8 C9 . . 121.3(2)
C7 C8 H8 . . 119.4
C9 C8 H8 . . 119.4
C10 C9 C8 . . 116.5(2)
C10 C9 C12 . . 121.9(3)
C8 C9 C12 . . 121.6(3)
C11 C10 C9 . . 119.2(3)
C11 C10 H10 . . 120.4
C9 C10 H10 . . 120.4
N2 C11 C10 . . 124.3(2)
N2 C11 H11 . . 117.8
C10 C11 H11 . . 117.8
C9 C12 H12A . . 109.5
C9 C12 H12B . . 109.5
H12A C12 H12B . . 109.5
C9 C12 H12C . . 109.5
H12A C12 H12C . . 109.5
H12B C12 H12C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cu1 N1 . 2.118(2)
Cu1 N2 . 2.109(2)
Cu1 N3 . 1.917(3)
Cu1 N5 . 1.938(2)
Cu2 N4 . 1.829(2)
Cu2 N4 2_655 1.829(2)
N1 C1 . 1.333(3)
N1 C5 . 1.340(3)
N2 C11 . 1.336(3)
N2 C7 . 1.347(3)
N3 N4 . 1.146(4)
N5 C5' 7_655 1.154(4)
C1 C2 . 1.377(4)
C1 H1 . 0.9300
C2 C3 . 1.372(4)
C2 H2 . 0.9300
C3 C4 . 1.392(4)
C3 C6 . 1.503(4)
C4 C5 . 1.395(3)
C4 H4 . 0.9300
C5 C7 . 1.491(3)
C6 H6A . 0.9600
C6 H6B . 0.9600
C6 H6C . 0.9600
C7 C8 . 1.361(4)
C8 C9 . 1.388(4)
C8 H8 . 0.9300
C9 C10 . 1.385(4)
C9 C12 . 1.502(4)
C10 C11 . 1.364(4)
C10 H10 . 0.9300
C11 H11 . 0.9300
C12 H12A . 0.9600
C12 H12B . 0.9600
C12 H12C . 0.9600
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
N3 Cu1 N1 C1 -81.2(2)
N5 Cu1 N1 C1 64.9(2)
N2 Cu1 N1 C1 176.6(2)
N3 Cu1 N1 C5 108.54(18)
N5 Cu1 N1 C5 -105.30(17)
N2 Cu1 N1 C5 6.36(15)
N3 Cu1 N2 C11 54.7(2)
N5 Cu1 N2 C11 -85.9(2)
N1 Cu1 N2 C11 174.5(2)
N3 Cu1 N2 C7 -121.34(17)
N5 Cu1 N2 C7 98.09(17)
N1 Cu1 N2 C7 -1.55(15)
C5 N1 C1 C2 0.0(4)
Cu1 N1 C1 C2 -170.0(2)
N1 C1 C2 C3 1.1(4)
C1 C2 C3 C4 -0.7(4)
C1 C2 C3 C6 179.7(3)
C2 C3 C4 C5 -0.7(4)
C6 C3 C4 C5 179.0(2)
C1 N1 C5 C4 -1.4(3)
Cu1 N1 C5 C4 169.76(17)
C1 N1 C5 C7 178.9(2)
Cu1 N1 C5 C7 -9.9(2)
C3 C4 C5 N1 1.8(3)
C3 C4 C5 C7 -178.5(2)
C11 N2 C7 C8 -0.4(3)
Cu1 N2 C7 C8 176.04(18)
C11 N2 C7 C5 -179.5(2)
Cu1 N2 C7 C5 -3.0(2)
N1 C5 C7 N2 8.7(3)
C4 C5 C7 N2 -171.0(2)
N1 C5 C7 C8 -170.4(2)
C4 C5 C7 C8 10.0(4)
N2 C7 C8 C9 1.3(4)
C5 C7 C8 C9 -179.7(2)
C7 C8 C9 C10 -1.5(4)
C7 C8 C9 C12 178.5(3)
C8 C9 C10 C11 1.0(4)
C12 C9 C10 C11 -179.1(3)
C7 N2 C11 C10 -0.2(4)
Cu1 N2 C11 C10 -176.2(2)
C9 C10 C11 N2 -0.1(5)
