#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/27/2012762.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_2012762
loop_
_publ_author_name
'Potočňák, Ivan'
'Burčák, Milan'
'Wagner, Christoph'
'Jäger, Lothar'
_publ_section_title
;Low-dimensional compounds containing cyano groups. II.
 catena-Poly[[(2,2'-bipyridine-κ²N:N')(dicyanamido-κN)copper(II)]-μ-dicyanamido-κ²N:N']
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m327
_journal_page_last               m329
_journal_paper_doi               10.1107/S0108270102006625
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cu (C10 H8 N2) (C2 N3)2]'
_chemical_formula_moiety         'C14 H8 Cu N8'
_chemical_formula_sum            'C14 H8 Cu N8'
_chemical_formula_weight         351.82
_chemical_name_systematic
;
catena-Poly[[(2,2'-bipyridine-κ²N:N')(dicyanamide-\kN)copper(II)]-
μ-dicyanamide-κ²N:N']
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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
_cell_angle_beta                 113.85(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6495(18)
_cell_length_b                   17.118(4)
_cell_length_c                   10.568(2)
_cell_measurement_reflns_used    7754
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      1.65
_cell_volume                     1431.1(6)
_computing_cell_refinement       'CELL in IPDS (Stoe & Cie, 1999)'
_computing_data_collection       'EXPOSE in IPDS (Stoe & Cie, 1999)'
_computing_data_reduction        'INTEGRATE in IPDS (Stoe & Cie, 1999)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'φ scan'
_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  0.028
_diffrn_reflns_av_sigmaI/netI    0.021
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5294
_diffrn_reflns_theta_full        25.87
_diffrn_reflns_theta_max         25.87
_diffrn_reflns_theta_min         2.84
_diffrn_standards_decay_%        none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.538
_exptl_absorpt_correction_T_max  0.776
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'FACE in IPDS (Stoe & Cie, 1999)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.39
_refine_ls_abs_structure_details '(Flack, 1983), 1224 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.012(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2491
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.024
_refine_ls_R_factor_gt           0.023
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0407P)²+0.6066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.060
_refine_ls_wR_factor_ref         0.064
_reflns_number_gt                2434
_reflns_number_total             2491
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gg1106.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1431.1(5)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2012762
_cod_database_fobs_code          2012762
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'
loop_
_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
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 -0.07395(2) -0.183633(13) -0.71806(2) 0.03066(10) Uani d . 1 . . Cu
N10 -0.3290(5) -0.18665(12) -0.7987(4) 0.0323(7) Uani d . 1 . . N
N20 -0.1092(3) -0.30078(12) -0.7266(3) 0.0336(6) Uani d . 1 . . N
C11 -0.3984(3) -0.25867(13) -0.8158(3) 0.0298(5) Uani d . 1 . . C
C12 -0.4277(4) -0.12434(15) -0.8421(3) 0.0390(6) Uani d . 1 . . C
H12 -0.3785 -0.0752 -0.8326 0.047 Uiso calc R 1 . . H
C13 -0.6031(4) -0.13072(19) -0.9014(3) 0.0441(7) Uani d . 1 . . C
H13 -0.6704 -0.0864 -0.9307 0.053 Uiso calc R 1 . . H
C14 -0.6749(4) -0.2032(2) -0.9161(4) 0.0443(7) Uani d . 1 . . C
H14 -0.7919 -0.2085 -0.9542 0.053 Uiso calc R 1 . . H
C15 -0.5725(3) -0.26869(17) -0.8740(3) 0.0411(6) Uani d . 1 . . C
H15 -0.6195 -0.3184 -0.8845 0.049 Uiso calc R 1 . . H
C21 -0.2736(3) -0.32352(13) -0.7709(3) 0.0303(6) Uani d . 1 . . C
C22 0.0126(4) -0.35507(18) -0.6876(3) 0.0447(7) Uani d . 1 . . C
H22 0.1248 -0.3395 -0.6572 0.054 Uiso calc R 1 . . H
C23 -0.0251(4) -0.43418(18) -0.6915(4) 0.0528(10) Uani d . 1 . . C
H23 0.0611 -0.4711 -0.6661 0.063 Uiso calc R 1 . . H
C24 -0.1886(5) -0.45744(16) -0.7325(4) 0.0510(8) Uani d . 1 . . C
H24 -0.2142 -0.5102 -0.7321 0.061 Uiso calc R 1 . . H
C25 -0.3183(4) -0.40172(15) -0.7753(3) 0.0398(6) Uani d . 1 . . C
H25 -0.4310 -0.4166 -0.8058 0.048 Uiso calc R 1 . . H
C2 0.3182(4) -0.17978(16) -0.5806(3) 0.0382(6) Uani d . 1 . . C
N2 0.1728(5) -0.19182(16) -0.6217(5) 0.0477(9) Uani d . 1 . . N
N1 0.4790(5) -0.17500(18) -0.5413(5) 0.0586(10) Uani d . 1 . . N
C3 0.5685(4) -0.11258(16) -0.4834(3) 0.0426(6) Uani d . 1 . . C
N3 0.6617(4) -0.06218(15) -0.4330(4) 0.0617(8) Uani d . 1 . . N
C5 -0.0472(4) -0.01411(18) -0.6014(3) 0.0445(7) Uani d . 1 . . C
N5 -0.0680(3) -0.07777(15) -0.6359(3) 0.0484(6) Uani d . 1 . . N
N4 -0.0121(6) 0.05849(19) -0.5707(4) 0.0804(12) Uani d . 1 . . N
C6 -0.0491(3) -0.09740(14) -0.9821(3) 0.0338(5) Uani d . 1 . . C
N6 -0.0722(3) -0.13972(14) -0.9090(3) 0.0437(5) Uani d . 1 . . N
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
_geom_angle_publ_flag
N2 Cu1 N5 . . 90.46(12) yes
N2 Cu1 N10 . . 172.06(15) yes
N5 Cu1 N10 . . 92.19(10) yes
N2 Cu1 N20 . . 93.72(11) yes
N5 Cu1 N20 . . 153.26(11) yes
N10 Cu1 N20 . . 80.60(9) yes
N2 Cu1 N6 . . 95.29(15) yes
N5 Cu1 N6 . . 94.67(11) yes
N10 Cu1 N6 . . 91.95(12) yes
N20 Cu1 N6 . . 111.18(11) yes
C12 N10 C11 . . 119.9(3) ?
C12 N10 Cu1 . . 124.5(2) ?
C11 N10 Cu1 . . 115.5(2) ?
C22 N20 C21 . . 119.3(2) ?
C22 N20 Cu1 . . 126.0(2) ?
C21 N20 Cu1 . . 114.58(16) ?
N10 C11 C15 . . 121.1(3) ?
N10 C11 C21 . . 114.4(3) ?
C15 C11 C21 . . 124.5(2) ?
N10 C12 C13 . . 121.6(3) ?
N10 C12 H12 . . 119.2 ?
C13 C12 H12 . . 119.2 ?
C14 C13 C12 . . 119.0(3) ?
C14 C13 H13 . . 120.5 ?
C12 C13 H13 . . 120.5 ?
C13 C14 C15 . . 119.7(3) ?
C13 C14 H14 . . 120.2 ?
C15 C14 H14 . . 120.2 ?
C11 C15 C14 . . 118.7(3) ?
C11 C15 H15 . . 120.6 ?
C14 C15 H15 . . 120.6 ?
N20 C21 C25 . . 121.7(2) ?
N20 C21 C11 . . 114.8(2) ?
C25 C21 C11 . . 123.6(2) ?
N20 C22 C23 . . 121.5(3) ?
N20 C22 H22 . . 119.3 ?
C23 C22 H22 . . 119.3 ?
C24 C23 C22 . . 119.7(3) ?
C24 C23 H23 . . 120.1 ?
C22 C23 H23 . . 120.1 ?
C23 C24 C25 . . 119.8(3) ?
C23 C24 H24 . . 120.1 ?
C25 C24 H24 . . 120.1 ?
C21 C25 C24 . . 118.0(3) ?
C21 C25 H25 . . 121.0 ?
C24 C25 H25 . . 121.0 ?
N2 C2 N1 . . 172.9(3) yes
C2 N2 Cu1 . . 163.6(3) yes
C2 N1 C3 . . 124.0(3) yes
N3 C3 N1 . . 172.6(3) yes
N5 C5 N4 . . 173.0(3) yes
C5 N5 Cu1 . . 167.8(2) yes
C6 N4 C5 2 . 125.3(3) yes
N6 C6 N4 . 2_554 171.0(3) yes
C6 N6 Cu1 . . 158.2(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N2 . 1.963(4) yes
Cu1 N5 . 2.001(2) yes
Cu1 N6 . 2.159(2) yes
Cu1 N10 . 2.018(4) yes
Cu1 N20 . 2.025(2) yes
N10 C12 . 1.327(4) ?
N10 C11 . 1.351(3) ?
N20 C22 . 1.339(4) ?
N20 C21 . 1.362(4) ?
C11 C15 . 1.387(4) ?
C11 C21 . 1.486(3) ?
C12 C13 . 1.392(4) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.368(5) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.386(5) ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
C21 C25 . 1.389(3) ?
C22 C23 . 1.389(5) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.361(5) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.401(4) ?
C24 H24 . 0.9300 ?
C25 H25 . 0.9300 ?
N1 C2 . 1.283(5) yes
N1 C3 . 1.316(5) yes
N2 C2 . 1.171(5) yes
N3 C3 . 1.154(4) yes
N4 C5 . 1.289(4) yes
N4 C6 2 1.291(4) yes
N5 C5 . 1.140(4) yes
N6 C6 . 1.134(3) yes
