#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/46/2234679.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_2234679
loop_
_publ_author_name
'Gu, Jia'
'Jiang, Xuee'
'Su, Zhanhua'
'Zhou, Baibin'
_publ_section_title
;
 catena-Poly[[(2,2'-bipyidine-2κ²N,N')-μ-cyanido-1:2κ²N:C-dicopper(I)]-μ-bromido-[(2,2'-bipyidine-2κ²N,N')-μ-cyanido-1:2κ²N:C-dicopper(I)]-μ-cyanido-κ²N:C]
;
_journal_coeditor_code           HY2536
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m693
_journal_paper_doi               10.1107/S1600536812018120
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu4 Br (C N)3 (C10 H8 N2)2]'
_chemical_formula_moiety         'C23 H16 Br Cu4 N7'
_chemical_formula_sum            'C23 H16 Br Cu4 N7'
_chemical_formula_weight         724.53
_chemical_name_systematic
;
catena-Poly[[(2,2'-bipyidine-2κ²N,N')-μ-cyanido-
1:2κ²N:C-dicopper(I)]-μ-bromido-[(2,2'-bipyidine-
2κ²N,N')-μ-cyanido-1:2κ²N:C-dicopper(I)]-
μ-cyanido-κ²N:C]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.9240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0074(10)
_cell_length_b                   17.7556(17)
_cell_length_c                   14.5125(14)
_cell_measurement_reflns_used    4357
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.75
_cell_measurement_theta_min      2.29
_cell_volume                     2513.4(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23142
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    4.955
_exptl_absorpt_correction_T_max  0.4086
_exptl_absorpt_correction_T_min  0.3826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.412
_refine_ls_extinction_coef       0.00042(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         6171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0352
_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)+(0.0336P)²+0.2889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                3491
_reflns_number_total             6171
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2536.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2234679
_cod_database_fobs_code          2234679
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.35793(5) 0.01457(3) 0.84772(3) 0.08134(17) Uani d . 1 1
Cu Cu2 1.10313(5) 0.03539(3) 0.62780(4) 0.1015(2) Uani d . 1 1
Cu Cu3 0.46792(5) 0.19932(3) 0.63059(3) 0.07283(15) Uani d . 1 1
Cu Cu4 0.87398(4) 0.19909(2) 0.81033(3) 0.06160(13) Uani d . 1 1
Br Br1 0.66910(4) 0.26922(3) 0.72846(3) 0.08278(14) Uani d . 1 1
N N1 0.2531(3) 0.01213(16) 0.95197(18) 0.0624(7) Uani d . 1 1
N N2 0.4332(3) -0.08313(16) 0.91135(18) 0.0633(7) Uani d . 1 1
N N3 1.1656(3) -0.07460(17) 0.6509(2) 0.0754(8) Uani d . 1 1
N N4 1.2024(3) 0.02421(17) 0.5226(2) 0.0719(8) Uani d . 1 1
N N5 0.4205(3) 0.12318(17) 0.70702(19) 0.0722(8) Uani d . 1 1
N N6 0.4104(3) 0.26904(16) 0.4389(2) 0.0695(8) Uani d . 1 1
N N7 0.9502(3) 0.13623(16) 0.73146(19) 0.0681(7) Uani d . 1 1
C C1 0.1708(4) 0.0657(2) 0.9725(3) 0.0736(10) Uani d . 1 1
H H1 0.1423 0.1037 0.9284 0.088 Uiso calc R 1 1
C C2 0.1261(4) 0.0676(2) 1.0554(3) 0.0766(10) Uani d . 1 1
H H2 0.0695 0.1061 1.0674 0.092 Uiso calc R 1 1
C C3 0.1669(4) 0.0114(2) 1.1194(3) 0.0718(10) Uani d . 1 1
H H3 0.1379 0.0109 1.1760 0.086 Uiso calc R 1 1
C C4 0.2521(3) -0.04517(19) 1.0997(2) 0.0605(8) Uani d . 1 1
H H4 0.2813 -0.0836 1.1431 0.073 Uiso calc R 1 1
C C5 0.2931(3) -0.04371(18) 1.0149(2) 0.0535(8) Uani d . 1 1
C C6 0.3839(3) -0.10117(18) 0.9871(2) 0.0550(8) Uani d . 1 1
C C7 0.4153(3) -0.1688(2) 1.0339(2) 0.0668(9) Uani d . 1 1
H H7 0.3800 -0.1803 1.0863 0.080 Uiso calc R 1 1
C C8 0.4990(4) -0.2189(2) 1.0022(3) 0.0851(12) Uani d . 1 1
H H8 0.5201 -0.2650 1.0324 0.102 Uiso calc R 1 1
C C9 0.5519(4) -0.2003(3) 0.9248(3) 0.0854(12) Uani d . 1 1
H H9 0.6096 -0.2331 0.9022 0.102 Uiso calc R 1 1
C C10 0.5169(4) -0.1325(3) 0.8830(3) 0.0805(11) Uani d . 1 1
H H10 0.5533 -0.1196 0.8315 0.097 Uiso calc R 1 1
C C11 1.1467(4) -0.1211(3) 0.7194(3) 0.0967(14) Uani d . 1 1
H H11 1.0891 -0.1057 0.7580 0.116 Uiso calc R 1 1
C C12 1.2070(5) -0.1896(3) 0.7354(3) 0.1034(15) Uani d . 1 1
H H12 1.1926 -0.2199 0.7845 0.124 Uiso calc R 1 1
C C13 1.2888(5) -0.2128(3) 0.6784(4) 0.1056(15) Uani d . 1 1
H H13 1.3310 -0.2597 0.6873 0.127 Uiso calc R 1 1
C C14 1.3087(4) -0.1667(2) 0.6077(3) 0.0893(12) Uani d . 1 1
H H14 1.3652 -0.1821 0.5684 0.107 Uiso calc R 1 1
C C15 1.2458(3) -0.0972(2) 0.5940(3) 0.0633(9) Uani d . 1 1
C C16 1.2631(3) -0.0431(2) 0.5204(2) 0.0617(9) Uani d . 1 1
C C17 1.3361(4) -0.0580(2) 0.4522(3) 0.0811(11) Uani d . 1 1
H H17 1.3769 -0.1049 0.4504 0.097 Uiso calc R 1 1
C C18 1.3487(4) -0.0046(3) 0.3876(3) 0.0975(13) Uani d . 1 1
H H18 1.3981 -0.0147 0.3418 0.117 Uiso calc R 1 1
C C19 1.2890(4) 0.0634(3) 0.3904(3) 0.0954(12) Uani d . 1 1
H H19 1.2972 0.1009 0.3473 0.114 Uiso calc R 1 1
C C20 1.2164(4) 0.0755(2) 0.4580(3) 0.0903(12) Uani d . 1 1
H H20 1.1742 0.1221 0.4593 0.108 Uiso calc R 1 1
C C21 0.3923(3) 0.0802(2) 0.7580(2) 0.0658(9) Uani d . 1 1
C C22 0.4283(3) 0.24393(18) 0.5130(2) 0.0536(8) Uani d . 1 1
C C23 1.0047(4) 0.09831(19) 0.6881(3) 0.0706(10) 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'
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'
Br Br -0.2901 2.4595 '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
C21 Cu1 N1 . . 138.90(14)
C21 Cu1 N2 . . 139.10(13)
N1 Cu1 N2 . . 80.99(11)
C23 Cu2 N4 . . 146.27(15)
C23 Cu2 N3 . . 132.60(15)
N4 Cu2 N3 . . 81.13(13)
C22 Cu3 N5 . . 145.80(13)
C22 Cu3 Br1 . . 106.87(10)
N5 Cu3 Br1 . . 107.33(9)
N7 Cu4 N6 . 4_666 139.32(12)
N7 Cu4 Br1 . . 114.45(9)
N6 Cu4 Br1 4_666 . 106.16(8)
Cu4 Br1 Cu3 . . 119.81(2)
C1 N1 C5 . . 118.5(3)
C1 N1 Cu1 . . 126.9(2)
C5 N1 Cu1 . . 113.4(2)
C10 N2 C6 . . 117.8(3)
C10 N2 Cu1 . . 127.9(2)
C6 N2 Cu1 . . 114.2(2)
C15 N3 C11 . . 118.6(3)
C15 N3 Cu2 . . 112.8(3)
C11 N3 Cu2 . . 128.3(3)
C20 N4 C16 . . 118.1(3)
C20 N4 Cu2 . . 127.7(3)
C16 N4 Cu2 . . 114.1(3)
C21 N5 Cu3 . . 175.6(3)
C22 N6 Cu4 . 4_565 174.1(3)
C23 N7 Cu4 . . 175.3(3)
N1 C1 C2 . . 123.4(3)
N1 C1 H1 . . 118.3
C2 C1 H1 . . 118.3
C3 C2 C1 . . 118.2(4)
C3 C2 H2 . . 120.9
C1 C2 H2 . . 120.9
C2 C3 C4 . . 119.6(3)
C2 C3 H3 . . 120.2
C4 C3 H3 . . 120.2
C5 C4 C3 . . 119.2(3)
C5 C4 H4 . . 120.4
C3 C4 H4 . . 120.4
N1 C5 C4 . . 121.0(3)
N1 C5 C6 . . 115.5(3)
C4 C5 C6 . . 123.5(3)
N2 C6 C7 . . 121.7(3)
N2 C6 C5 . . 114.8(3)
C7 C6 C5 . . 123.5(3)
C8 C7 C6 . . 119.2(3)
C8 C7 H7 . . 120.4
C6 C7 H7 . . 120.4
C7 C8 C9 . . 119.4(4)
C7 C8 H8 . . 120.3
C9 C8 H8 . . 120.3
C10 C9 C8 . . 117.8(4)
C10 C9 H9 . . 121.1
C8 C9 H9 . . 121.1
N2 C10 C9 . . 124.0(4)
N2 C10 H10 . . 118.0
C9 C10 H10 . . 118.0
N3 C11 C12 . . 123.4(4)
N3 C11 H11 . . 118.3
C12 C11 H11 . . 118.3
C13 C12 C11 . . 118.4(5)
C13 C12 H12 . . 120.8
C11 C12 H12 . . 120.8
C12 C13 C14 . . 119.3(4)
C12 C13 H13 . . 120.4
C14 C13 H13 . . 120.4
C13 C14 C15 . . 120.5(4)
C13 C14 H14 . . 119.7
C15 C14 H14 . . 119.7
N3 C15 C14 . . 119.8(4)
N3 C15 C16 . . 115.9(3)
C14 C15 C16 . . 124.3(3)
N4 C16 C17 . . 120.1(4)
N4 C16 C15 . . 115.8(3)
C17 C16 C15 . . 124.1(3)
C18 C17 C16 . . 120.4(4)
C18 C17 H17 . . 119.8
C16 C17 H17 . . 119.8
C19 C18 C17 . . 119.5(4)
C19 C18 H18 . . 120.3
C17 C18 H18 . . 120.3
C18 C19 C20 . . 118.4(4)
C18 C19 H19 . . 120.8
C20 C19 H19 . . 120.8
N4 C20 C19 . . 123.5(4)
N4 C20 H20 . . 118.2
C19 C20 H20 . . 118.2
N5 C21 Cu1 . . 175.3(3)
N6 C22 Cu3 . . 175.7(3)
N7 C23 Cu2 . . 175.0(3)
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 . 2.025(3) y
Cu1 N2 . 2.029(3) y
Cu1 C21 . 1.836(4) y
Cu2 N3 . 2.055(3) y
Cu2 N4 . 2.010(3) y
Cu2 C23 . 1.836(3) y
Cu3 N5 . 1.876(3) y
Cu3 Br1 . 2.5163(6) y
Cu3 C22 . 1.842(3) y
Cu4 N6 4_666 1.906(3) y
Cu4 N7 . 1.878(3) y
Cu4 Br1 . 2.4650(6) y
N1 C1 . 1.334(4) ?
N1 C5 . 1.347(4) ?
N2 C10 . 1.339(4) ?
N2 C6 . 1.341(3) ?
N3 C15 . 1.336(4) ?
N3 C11 . 1.338(5) ?
N4 C20 . 1.337(5) ?
N4 C16 . 1.344(4) ?
N5 C21 . 1.141(4) ?
N6 C22 . 1.141(4) ?
N7 C23 . 1.140(4) ?
C1 C2 . 1.374(5) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.363(5) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.387(5) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.383(4) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.480(4) ?
C6 C7 . 1.381(4) ?
C7 C8 . 1.370(5) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.385(5) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.357(5) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 C12 . 1.354(6) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.351(6) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.362(5) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.379(5) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.474(5) ?
C16 C17 . 1.381(4) ?
C17 C18 . 1.360(5) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.351(6) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.363(5) ?
C19 H19 . 0.9300 ?
C20 H20 . 0.9300 ?
