#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/85/2018527.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_2018527
loop_
_publ_author_name
'Meng, Gao-Xiang'
'Zhu, Jian-Hui'
'Feng, Ya-Min'
'Huang, Xin-Tang'
'Yang, He-Lin'
_publ_section_title
;
 The three-dimensional coordination network in
 poly[di-μ₃-cyanido-μ₅-[5-(pyridin-4-yl)tetrazolato]-tricopper(I)]
;
_journal_coeditor_code           FG3248
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m194
_journal_page_last               m196
_journal_paper_doi               10.1107/S0108270112026625
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu3 (C6 H4 N5) (C N)2]'
_chemical_formula_moiety         'C8 H4 Cu3 N7'
_chemical_formula_sum            'C8 H4 Cu3 N7'
_chemical_formula_weight         388.80
_chemical_name_systematic
;
poly[bis(μ₃-cyanido-κ³N:C:C)[μ₅-5-(pyridin-4-
yl)tetrazolato-
κ⁵N:N':N'':N''':N'''']tricopper(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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 129.467(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4823(19)
_cell_length_b                   11.8834(18)
_cell_length_c                   8.7986(13)
_cell_measurement_reflns_used    2074
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.72
_cell_volume                     1007.5(3)
_computing_cell_refinement       'SMART (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2008)'
_computing_publication_material  'XCIF (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_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  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3717
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    6.261
_exptl_absorpt_correction_T_max  0.573
_exptl_absorpt_correction_T_min  0.497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.460
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0275
_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)+(0.0269P)²+0.8565P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0658
_reflns_number_gt                1135
_reflns_number_total             1245
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fg3248.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2018527
_cod_database_fobs_code          2018527
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
_atom_site_symmetry_multiplicity
Cu Cu1 0.81651(3) 0.90261(3) 0.58978(4) 0.01605(12) Uani d . 1 1
Cu Cu2 0.5000 1.44509(4) 0.2500 0.02132(14) Uani d S 1 2
N N1 0.6132(2) 0.85232(18) 0.3714(3) 0.0146(4) Uani d . 1 1
N N2 0.5675(2) 0.74555(17) 0.3216(3) 0.0153(4) Uani d . 1 1
N N3 0.5000 1.2753(3) 0.2500 0.0246(8) Uani d S 1 2
N N4 0.8265(2) 0.9495(2) 0.8172(3) 0.0202(5) Uani d . 1 1
C C1 0.4296(3) 1.2158(2) 0.0814(4) 0.0250(6) Uani d . 1 1
H H1 0.3805 1.2551 -0.0368 0.030 Uiso calc R 1 1
C C2 0.4266(3) 1.0998(2) 0.0749(4) 0.0215(6) Uani d . 1 1
H H2 0.3761 1.0623 -0.0451 0.026 Uiso calc R 1 1
C C3 0.5000 1.0397(3) 0.2500 0.0152(7) Uani d S 1 2
C C4 0.5000 0.9158(3) 0.2500 0.0143(7) Uani d S 1 2
C C5 0.8501(3) 0.9868(2) 0.9564(4) 0.0167(5) Uani d . 1 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'
Cu Cu 0.3201 1.2651 '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'
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
C5 Cu1 N1 6_575 . 103.80(10) yes
C5 Cu1 N2 6_575 7_666 115.05(10) yes
C5 Cu1 N4 6_575 . 120.41(10) yes
N1 Cu1 N2 . 7_666 104.64(8) yes
N4 Cu1 N1 . . 105.57(10) yes
N4 Cu1 N2 . 7_666 105.85(9) yes
N3 Cu2 C5 . 3_454 103.88(8) yes
N3 Cu2 C5 . 4_656 103.88(8) ?
C5 Cu2 C5 3_454 4_656 152.25(15) yes
C5 Cu1 Cu2 6_575 7_676 52.90(7) ?
N4 Cu1 Cu2 . 7_676 77.57(7) ?
N1 Cu1 Cu2 . 7_676 149.83(6) ?
N2 Cu1 Cu2 7_666 7_676 103.16(6) ?
N3 Cu2 Cu1 . 8_475 135.659(12) ?
C5 Cu2 Cu1 3_454 8_475 49.67(7) ?
C5 Cu2 Cu1 4_656 8_475 107.71(8) ?
N3 Cu2 Cu1 . 7_676 135.658(12) ?
C5 Cu2 Cu1 3_454 7_676 107.71(8) ?
C5 Cu2 Cu1 4_656 7_676 49.67(7) ?
Cu1 Cu2 Cu1 8_475 7_676 88.68(2) ?
C4 N1 N2 . . 105.0(2) ?
C4 N1 Cu1 . . 128.88(18) ?
N2 N1 Cu1 . . 126.16(16) ?
N2 N2 N1 2_655 . 109.38(13) ?
N2 N2 Cu1 2_655 7_666 121.30(7) ?
N1 N2 Cu1 . 7_666 128.57(16) ?
C1 N3 C1 2_655 . 116.8(3) ?
C1 N3 Cu2 2_655 . 121.62(17) ?
C1 N3 Cu2 . . 121.62(17) ?
C5 N4 Cu1 . . 168.9(2) ?
N3 C1 C2 . . 123.5(3) ?
N3 C1 H1 . . 118.3 ?
C2 C1 H1 . . 118.3 ?
C1 C2 C3 . . 119.1(3) ?
C1 C2 H2 . . 120.5 ?
C3 C2 H2 . . 120.5 ?
C2 C3 C2 . 2_655 118.1(3) ?
C2 C3 C4 . . 120.93(17) ?
C2 C3 C4 2_655 . 120.93(17) ?
N1 C4 N1 2_655 . 111.3(3) ?
N1 C4 C3 2_655 . 124.35(15) ?
N1 C4 C3 . . 124.35(15) ?
N4 C5 Cu1 . 6_576 151.7(2) ?
N4 C5 Cu2 . 3_546 130.8(2) ?
Cu1 C5 Cu2 6_576 3_546 77.43(9) ?
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 N1 . 2.071(2) yes
Cu1 N2 7_666 2.090(2) yes
Cu1 N4 . 2.003(2) yes
Cu1 C5 6_575 1.977(3) yes
Cu2 N3 . 2.018(3) yes
Cu2 C5 3_454 2.068(2) yes
Cu2 C5 4_656 2.068(2) ?
N1 C4 . 1.337(3) ?
N1 N2 . 1.345(3) ?
N2 N2 2_655 1.315(4) ?
N2 Cu1 7_666 2.090(2) ?
N3 C1 . 1.347(3) ?
N4 C5 . 1.150(3) ?
C1 C2 . 1.380(4) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.388(3) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.472(5) ?
C4 N1 2_655 1.337(3) ?
C5 Cu1 6_576 1.976(3) ?
C5 Cu2 3_546 2.068(2) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C5 Cu1 N1 C4 6_575 . -50.18(19)
N4 Cu1 N1 C4 . . 77.37(19)
N2 Cu1 N1 C4 7_666 . -171.17(16)
Cu2 Cu1 N1 C4 7_676 . -14.6(3)
C5 Cu1 N1 N2 6_575 . 129.5(2)
N4 Cu1 N1 N2 . . -103.0(2)
N2 Cu1 N1 N2 7_666 . 8.5(3)
Cu2 Cu1 N1 N2 7_676 . 165.05(14)
C4 N1 N2 N2 . 2_655 -0.9(3)
Cu1 N1 N2 N2 . 2_655 179.38(19)
C4 N1 N2 Cu1 . 7_666 169.20(13)
Cu1 N1 N2 Cu1 . 7_666 -10.5(3)
C5 Cu2 N3 C1 3_454 2_655 -170.24(18)
C5 Cu2 N3 C1 4_656 2_655 9.76(18)
Cu1 Cu2 N3 C1 8_475 2_655 -124.75(16)
Cu1 Cu2 N3 C1 7_676 2_655 55.25(16)
C5 Cu2 N3 C1 3_454 . 9.76(18)
C5 Cu2 N3 C1 4_656 . -170.24(18)
Cu1 Cu2 N3 C1 8_475 . 55.25(16)
Cu1 Cu2 N3 C1 7_676 . -124.75(16)
C5 Cu1 N4 C5 6_575 . -39.1(12)
N1 Cu1 N4 C5 . . -155.9(11)
N2 Cu1 N4 C5 7_666 . 93.5(12)
Cu2 Cu1 N4 C5 7_676 . -6.9(11)
C1 N3 C1 C2 2_655 . 0.2(2)
Cu2 N3 C1 C2 . . -179.8(2)
N3 C1 C2 C3 . . -0.4(5)
C1 C2 C3 C2 . 2_655 0.2(2)
C1 C2 C3 C4 . . -179.8(2)
N2 N1 C4 N1 . 2_655 0.33(11)
Cu1 N1 C4 N1 . 2_655 -179.9(2)
N2 N1 C4 C3 . . -179.67(11)
Cu1 N1 C4 C3 . . 0.1(2)
C2 C3 C4 N1 . 2_655 -44.69(19)
C2 C3 C4 N1 2_655 2_655 135.31(19)
C2 C3 C4 N1 . . 135.31(19)
C2 C3 C4 N1 2_655 . -44.69(19)
Cu1 N4 C5 Cu1 . 6_576 97.6(12)
Cu1 N4 C5 Cu2 . 3_546 -79.0(12)
