#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/95/2019561.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_2019561
loop_
_publ_author_name
'Liu, Jian-Jun'
'Li, Zuo-Yin'
'Yuan, Xiong'
'Wang, Yao'
'Huang, Chang-Cang'
_publ_section_title
;
 A copper(I) coordination polymer incorporation the corrosion inhibitor
 1H-benzotriazole:
 poly[μ₃-benzotriazolato-κ³N¹:N²:N³-copper(I)]
;
_journal_coeditor_code           FN3169
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              599
_journal_page_last               602
_journal_paper_doi               10.1107/S2053229614010390
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cu (C6 H4 N3)]'
_chemical_formula_moiety         'C6 H4 Cu1 N3'
_chemical_formula_sum            'C6 H4 Cu N3'
_chemical_formula_weight         181.66
_chemical_name_systematic
;
Poly[μ₃-benzotriazolato-κ³N¹:N²:N³-copper(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                 107.70(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   19.116(4)
_cell_length_b                   11.968(2)
_cell_length_c                   11.139(2)
_cell_measurement_temperature    173(2)
_cell_volume                     2427.7(9)
_computing_cell_refinement       'CrystalClear (Rigaku, 2002)'
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2004)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn 724 CCD area-detector'
_diffrn_measurement_method       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  0.0751
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11673
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    3.500
_exptl_absorpt_correction_T_max  0.8826
_exptl_absorpt_correction_T_min  0.8079
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(RAPID-AUTO; Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.988
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.495
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0436
_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)+(0.0301P)²+1.9944P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                1716
_reflns_number_total             2779
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fn3169sup1.cf
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2019561.cif.'
_cod_original_cell_volume        2427.9(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C6 H4 Cu1 N3'
_cod_database_code               2019561
_cod_database_fobs_code          2019561
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 0.0000 0.26811(6) -0.2500 0.0366(2) Uani d S 1 2
Cu Cu2 0.07719(3) 0.07190(5) -0.00732(4) 0.03519(17) Uani d . 1 1
Cu Cu3 0.0000 0.12080(6) 0.2500 0.0359(2) Uani d S 1 2
N N1 0.10524(19) -0.0660(3) 0.3385(3) 0.0307(8) Uani d . 1 1
N N2 0.08148(19) 0.0124(3) 0.2480(3) 0.0320(8) Uani d . 1 1
N N3 0.1104(2) -0.0043(3) 0.1541(3) 0.0327(8) Uani d . 1 1
N N4 -0.0115(2) 0.2774(3) -0.0899(3) 0.0318(8) Uani d . 1 1
N N5 0.00901(19) 0.1970(3) -0.0001(3) 0.0314(8) Uani d . 1 1
N N6 -0.0185(2) 0.2180(3) 0.0939(3) 0.0325(8) Uani d . 1 1
C C1 0.1516(2) -0.1352(3) 0.3008(3) 0.0294(9) Uani d . 1 1
C C2 0.1897(3) -0.2319(4) 0.3569(4) 0.0381(11) Uani d . 1 1
H H2 0.1863 -0.2600 0.4348 0.046 Uiso calc R 1 1
C C3 0.2311(3) -0.2826(4) 0.2943(4) 0.0463(12) Uani d . 1 1
H H3 0.2578 -0.3479 0.3294 0.056 Uiso calc R 1 1
C C4 0.2360(3) -0.2417(4) 0.1779(4) 0.0486(13) Uani d . 1 1
H H4 0.2665 -0.2797 0.1379 0.058 Uiso calc R 1 1
C C5 0.1987(3) -0.1505(4) 0.1221(4) 0.0434(12) Uani d . 1 1
H H5 0.2021 -0.1240 0.0436 0.052 Uiso calc R 1 1
C C6 0.1545(2) -0.0959(3) 0.1849(3) 0.0313(10) Uani d . 1 1
C C7 -0.0539(3) 0.3511(3) -0.0513(3) 0.0329(10) Uani d . 1 1
C C8 -0.0887(3) 0.4494(4) -0.1066(4) 0.0455(12) Uani d . 1 1
H H8 -0.0834 0.4770 -0.1833 0.055 Uiso calc R 1 1
C C9 -0.1307(3) 0.5040(4) -0.0457(4) 0.0545(14) Uani d . 1 1
H H9 -0.1565 0.5697 -0.0817 0.065 Uiso calc R 1 1
C C10 -0.1363(3) 0.4639(4) 0.0700(4) 0.0515(13) Uani d . 1 1
H H10 -0.1658 0.5042 0.1099 0.062 Uiso calc R 1 1
C C11 -0.1013(3) 0.3702(4) 0.1274(4) 0.0419(11) Uani d . 1 1
H H11 -0.1053 0.3449 0.2059 0.050 Uiso calc R 1 1
C C12 -0.0592(2) 0.3137(3) 0.0641(3) 0.0309(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'
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
N4 Cu1 N4 . 2_554 173.2(2) y
N3 Cu2 N1 . 6 134.28(14) y
N3 Cu2 N5 . . 110.33(13) y
N1 Cu2 N5 6 . 114.77(13) y
N6 Cu3 N6 . 2 110.13(18) y
N6 Cu3 N2 . 2 116.14(14) y
N6 Cu3 N2 2 2 106.89(12) y
N6 Cu3 N2 . . 106.89(12) y
N6 Cu3 N2 2 . 116.14(14) y
N2 Cu3 N2 2 . 100.67(19) y
N2 N1 C1 . . 107.0(3) ?
N2 N1 Cu2 . 6_556 124.2(2) ?
C1 N1 Cu2 . 6_556 128.7(3) ?
N3 N2 N1 . . 110.8(3) ?
N3 N2 Cu3 . . 127.1(3) ?
N1 N2 Cu3 . . 121.3(2) ?
N2 N3 C6 . . 107.1(3) ?
N2 N3 Cu2 . . 123.8(3) ?
C6 N3 Cu2 . . 127.9(2) ?
C7 N4 N5 . . 107.1(3) ?
C7 N4 Cu1 . . 126.8(3) ?
N5 N4 Cu1 . . 124.8(3) ?
N6 N5 N4 . . 110.6(3) ?
N6 N5 Cu2 . . 126.2(2) ?
N4 N5 Cu2 . . 123.1(2) ?
N5 N6 C12 . . 107.4(3) ?
N5 N6 Cu3 . . 123.9(3) ?
C12 N6 Cu3 . . 128.7(2) ?
N1 C1 C6 . . 107.0(3) ?
N1 C1 C2 . . 131.0(4) ?
C6 C1 C2 . . 121.9(4) ?
C3 C2 C1 . . 116.5(4) ?
C3 C2 H2 . . 121.8 ?
C1 C2 H2 . . 121.8 ?
C2 C3 C4 . . 122.1(4) ?
C2 C3 H3 . . 118.9 ?
C4 C3 H3 . . 118.9 ?
C5 C4 C3 . . 121.9(4) ?
C5 C4 H4 . . 119.1 ?
C3 C4 H4 . . 119.1 ?
C4 C5 C6 . . 117.4(4) ?
C4 C5 H5 . . 121.3 ?
C6 C5 H5 . . 121.3 ?
N3 C6 C1 . . 108.1(3) ?
N3 C6 C5 . . 131.8(4) ?
C1 C6 C5 . . 120.2(4) ?
N4 C7 C12 . . 107.6(3) ?
N4 C7 C8 . . 131.2(4) ?
C12 C7 C8 . . 121.2(4) ?
C9 C8 C7 . . 117.2(4) ?
C9 C8 H8 . . 121.4 ?
C7 C8 H8 . . 121.4 ?
C8 C9 C10 . . 120.8(4) ?
C8 C9 H9 . . 119.6 ?
C10 C9 H9 . . 119.6 ?
C11 C10 C9 . . 123.2(5) ?
C11 C10 H10 . . 118.4 ?
C9 C10 H10 . . 118.4 ?
C10 C11 C12 . . 116.0(4) ?
C10 C11 H11 . . 122.0 ?
C12 C11 H11 . . 122.0 ?
N6 C12 C7 . . 107.3(3) ?
N6 C12 C11 . . 131.1(4) ?
C7 C12 C11 . . 121.6(4) ?
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 N4 . 1.865(3) y
Cu1 N4 2_554 1.865(3) y
Cu2 N3 . 1.942(3) y
Cu2 N1 6 1.949(3) y
Cu2 N5 . 2.003(3) y
Cu3 N6 . 2.032(3) y
Cu3 N6 2 2.032(3) y
Cu3 N2 2 2.032(3) y
Cu3 N2 . 2.032(3) y
N1 N2 . 1.351(4) ?
N1 C1 . 1.369(5) ?
N1 Cu2 6_556 1.949(3) ?
N2 N3 . 1.339(4) ?
N3 C6 . 1.361(5) ?
N4 C7 . 1.354(5) ?
N4 N5 . 1.357(4) ?
N5 N6 . 1.330(4) ?
N6 C12 . 1.367(5) ?
C1 C6 . 1.391(5) ?
C1 C2 . 1.409(6) ?
C2 C3 . 1.348(6) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.416(6) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.348(6) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.411(6) ?
C5 H5 . 0.9500 ?
C7 C12 . 1.394(5) ?
C7 C8 . 1.399(6) ?
C8 C9 . 1.364(6) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.409(6) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.361(6) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.396(6) ?
C11 H11 . 0.9500 ?
