#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:29:14 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179581 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/46/4504679.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4504679
loop_
_publ_author_name
'Zhang, Jie-Peng'
'Lin, Yan-Yong'
'Huang, Xiao-Chun'
'Chen, Xiao-Ming'
_publ_section_title
;
 From One- to Three-Dimensional Architectures:  Supramolecular
 Isomerism of Copper(I) 3,5-Di(4-pyridyl)-1,2,4-triazolate Involving in
 Situ Ligand Synthesis
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              519
_journal_paper_doi               10.1021/cg050453l
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C12 H8 Cu N5'
_chemical_formula_weight         285.77
_chemical_name_systematic
; 
 ? 
;
_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                 105.6730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9633(5)
_cell_length_b                   10.3757(6)
_cell_length_c                   13.1054(8)
_cell_measurement_temperature    123(2)
_cell_volume                     1042.57(11)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '/w 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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8616
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    2.080
_exptl_absorpt_correction_T_max  0.6244
_exptl_absorpt_correction_T_min  0.5742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0298
_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)+(0.0415P)²+0.7714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0785
_reflns_number_gt                2096
_reflns_number_total             2341
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050453lsi20050902_093843.cif
_cod_data_source_block           compound_1
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4504679
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_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.09643(3) 0.50522(2) 0.39495(2) 0.01804(10) Uani 1 1 d .
N1 N 0.1160(2) 0.35647(15) 0.48928(12) 0.0134(3) Uani 1 1 d .
N2 N 0.0941(2) 0.37114(15) 0.58968(13) 0.0138(3) Uani 1 1 d .
N3 N 0.1905(2) 0.16910(16) 0.57694(13) 0.0165(4) Uani 1 1 d .
N4 N 0.3094(2) 0.06507(16) 0.22223(13) 0.0164(4) Uani 1 1 d .
N5 N 0.1823(2) 0.1629(2) 0.96157(14) 0.0248(4) Uani 1 1 d .
C1 C 0.1715(3) 0.23519(18) 0.48567(15) 0.0145(4) Uani 1 1 d .
C2 C 0.1402(3) 0.25750(18) 0.63766(15) 0.0142(4) Uani 1 1 d .
C3 C 0.3708(3) 0.02076(19) 0.32208(17) 0.0184(4) Uani 1 1 d .
H3A H 0.4502 -0.0495 0.3342 0.022 Uiso 1 1 calc R
C4 C 0.3242(3) 0.07241(19) 0.40755(16) 0.0180(4) Uani 1 1 d .
H4A H 0.3689 0.0363 0.4762 0.022 Uiso 1 1 calc R
C5 C 0.2118(3) 0.17723(18) 0.39299(15) 0.0146(4) Uani 1 1 d .
C6 C 0.1421(3) 0.21994(19) 0.28988(16) 0.0178(4) Uani 1 1 d .
H6A H 0.0593 0.2881 0.2755 0.021 Uiso 1 1 calc R
C7 C 0.1941(3) 0.16243(19) 0.20818(16) 0.0192(4) Uani 1 1 d .
H7A H 0.1457 0.1935 0.1382 0.023 Uiso 1 1 calc R
C8 C 0.2383(3) 0.2762(2) 0.93457(17) 0.0228(5) Uani 1 1 d .
H8A H 0.2930 0.3338 0.9899 0.027 Uiso 1 1 calc R
C9 C 0.2216(3) 0.3151(2) 0.83119(16) 0.0183(4) Uani 1 1 d .
H9A H 0.2611 0.3977 0.8165 0.022 Uiso 1 1 calc R
C10 C 0.1457(3) 0.23034(18) 0.74929(15) 0.0142(4) Uani 1 1 d .
C11 C 0.0840(3) 0.11309(19) 0.77640(16) 0.0175(4) Uani 1 1 d .
H11A H 0.0290 0.0533 0.7229 0.021 Uiso 1 1 calc R
C12 C 0.1038(3) 0.0849(2) 0.88211(17) 0.0217(5) Uani 1 1 d .
H12A H 0.0589 0.0053 0.8991 0.026 Uiso 1 1 calc R
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Cu1 N4 138.96(7) . 2
N1 Cu1 N2 111.61(6) . 3_566
N4 Cu1 N2 109.09(6) 2 3_566
C1 N1 N2 105.36(15) . .
C1 N1 Cu1 133.60(13) . .
N2 N1 Cu1 120.38(12) . .
C2 N2 N1 105.13(15) . .
C2 N2 Cu1 128.62(13) . 3_566
N1 N2 Cu1 116.88(12) . 3_566
C2 N3 C1 101.40(16) . .
C7 N4 C3 116.42(17) . .
C7 N4 Cu1 121.12(14) . 2_545
C3 N4 Cu1 122.07(14) . 2_545
C12 N5 C8 116.49(18) . .
N1 C1 N3 113.89(17) . .
N1 C1 C5 124.26(17) . .
N3 C1 C5 121.85(17) . .
N2 C2 N3 114.21(17) . .
N2 C2 C10 124.27(17) . .
N3 C2 C10 121.44(17) . .
N4 C3 C4 123.28(19) . .
C3 C4 C5 119.83(19) . .
C6 C5 C4 117.23(18) . .
C6 C5 C1 123.77(18) . .
C4 C5 C1 118.99(18) . .
C7 C6 C5 119.41(19) . .
N4 C7 C6 123.68(19) . .
N5 C8 C9 124.3(2) . .
C8 C9 C10 118.47(19) . .
C9 C10 C11 117.66(18) . .
C9 C10 C2 122.19(18) . .
C11 C10 C2 120.02(18) . .
C12 C11 C10 119.17(19) . .
N5 C12 C11 123.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.9571(16) .
Cu1 N4 1.9822(16) 2
Cu1 N2 2.0383(16) 3_566
N1 C1 1.339(2) .
N1 N2 1.381(2) .
N2 C2 1.340(2) .
N2 Cu1 2.0383(16) 3_566
N3 C2 1.344(2) .
N3 C1 1.351(2) .
N4 C7 1.344(3) .
N4 C3 1.348(3) .
N4 Cu1 1.9822(16) 2_545
N5 C12 1.334(3) .
N5 C8 1.338(3) .
C1 C5 1.467(3) .
C2 C10 1.479(3) .
C3 C4 1.380(3) .
C4 C5 1.388(3) .
C5 C6 1.388(3) .
C6 C7 1.384(3) .
C8 C9 1.385(3) .
C9 C10 1.393(3) .
C10 C11 1.394(3) .
C11 C12 1.383(3) .
