#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:23:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180391 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/60/7206020.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_7206020
loop_
_publ_author_name
'Chen, Da'
'Liu, Yi-Jiang'
'Lin, Yan-Yong'
'Zhang, Jie-Peng'
'Chen, Xiao-Ming'
_publ_section_title
;
 Packing polymorphism of a two-dimensional copper(i)
 3-amino-1,2,4-triazolate coordination polymer
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3827
_journal_paper_doi               10.1039/c1ce05230f
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C2 H3 Cu N4'
_chemical_formula_weight         146.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.944(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.4608(7)
_cell_length_b                   10.3198(9)
_cell_length_c                   10.5728(9)
_cell_measurement_temperature    293(2)
_cell_volume                     807.84(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4719
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    5.232
_exptl_absorpt_correction_T_max  0.5075
_exptl_absorpt_correction_T_min  0.4209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0335
_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)+(0.0620P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                1251
_reflns_number_total             1532
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05230f.txt
_cod_data_source_block           1g
_cod_original_cell_volume        807.84(12)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7206020
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.30203(6) 0.61691(4) -0.01241(4) 0.02573(18) Uani 1 1 d . . .
Cu2 Cu 0.16193(6) 0.38474(4) 0.16136(4) 0.02503(18) Uani 1 1 d . . .
N1 N 0.3202(4) 0.6471(3) 0.1791(3) 0.0231(6) Uani 1 1 d . . .
N2 N 0.2581(4) 0.5579(3) 0.2462(3) 0.0255(6) Uani 1 1 d . . .
N3 N 0.3331(4) 0.7416(2) 0.3754(3) 0.0229(6) Uani 1 1 d . . .
N4 N 0.4169(5) 0.8669(3) 0.2253(4) 0.0294(7) Uani 1 1 d . . .
N5 N 0.1604(4) 0.3519(3) -0.0223(3) 0.0233(6) Uani 1 1 d . . .
N6 N 0.2323(4) 0.4368(3) -0.0853(3) 0.0239(6) Uani 1 1 d . . .
N7 N 0.1560(4) 0.2527(2) -0.2125(3) 0.0222(6) Uani 1 1 d . . .
N8 N 0.0490(5) 0.1347(3) -0.0730(4) 0.0301(7) Uani 1 1 d . . .
C1 C 0.3621(4) 0.7532(3) 0.2613(3) 0.0211(7) Uani 1 1 d . . .
C2 C 0.2686(5) 0.6182(3) 0.3602(4) 0.0250(8) Uani 1 1 d . . .
C3 C 0.1171(4) 0.2452(3) -0.1028(3) 0.0203(7) Uani 1 1 d . . .
C4 C 0.2259(5) 0.3741(3) -0.1965(4) 0.0241(8) Uani 1 1 d . . .
H4 H 0.265(4) 0.413(3) -0.265(4) 0.023(9) Uiso 1 1 d . . .
H4A H 0.469(5) 0.850(4) 0.176(4) 0.032(12) Uiso 1 1 d . . .
H4B H 0.475(6) 0.908(4) 0.290(5) 0.032(13) Uiso 1 1 d . . .
H2 H 0.228(4) 0.577(3) 0.430(4) 0.025(9) Uiso 1 1 d . . .
H8B H -0.023(6) 0.096(4) -0.159(5) 0.050(14) Uiso 1 1 d . . .
H8A H -0.012(5) 0.151(4) -0.034(4) 0.017(10) Uiso 1 1 d . . .
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
_geom_angle_publ_flag
N3 Cu1 N1 122.04(11) 4_575 . ?
N3 Cu1 N6 123.93(11) 4_575 . ?
N1 Cu1 N6 113.88(11) . . ?
N7 Cu2 N5 123.81(11) 4_566 . ?
N7 Cu2 N2 118.81(11) 4_566 . ?
N5 Cu2 N2 113.98(11) . . ?
C1 N1 N2 104.7(3) . . ?
C1 N1 Cu1 131.3(2) . . ?
N2 N1 Cu1 123.3(2) . . ?
C2 N2 N1 105.9(3) . . ?
C2 N2 Cu2 131.9(2) . . ?
N1 N2 Cu2 122.0(2) . . ?
C1 N3 C2 102.3(3) . . ?
C1 N3 Cu1 127.3(2) . 4_576 ?
C2 N3 Cu1 126.7(2) . 4_576 ?
C1 N4 H4A 109(3) . . ?
C1 N4 H4B 113(3) . . ?
H4A N4 H4B 112(4) . . ?
C3 N5 N6 105.2(3) . . ?
C3 N5 Cu2 130.0(2) . . ?
N6 N5 Cu2 124.3(2) . . ?
C4 N6 N5 106.1(3) . . ?
C4 N6 Cu1 132.8(2) . . ?
N5 N6 Cu1 120.9(2) . . ?
C3 N7 C4 102.6(3) . . ?
C3 N7 Cu2 129.6(2) . 4_565 ?
C4 N7 Cu2 126.7(2) . 4_565 ?
C3 N8 H8B 107(3) . . ?
C3 N8 H8A 113(3) . . ?
H8B N8 H8A 108(4) . . ?
N1 C1 N3 113.8(3) . . ?
N1 C1 N4 122.4(3) . . ?
N3 C1 N4 123.6(3) . . ?
N2 C2 N3 113.2(3) . . ?
N2 C2 H2 124(2) . . ?
N3 C2 H2 123(2) . . ?
N5 C3 N7 113.2(3) . . ?
N5 C3 N8 123.7(3) . . ?
N7 C3 N8 123.0(3) . . ?
N6 C4 N7 112.9(3) . . ?
N6 C4 H4 124(2) . . ?
N7 C4 H4 123(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 1.978(3) 4_575 ?
Cu1 N1 1.980(3) . ?
Cu1 N6 1.989(3) . ?
Cu2 N7 1.964(3) 4_566 ?
Cu2 N5 1.965(3) . ?
Cu2 N2 1.988(3) . ?
N1 C1 1.335(4) . ?
N1 N2 1.410(4) . ?
N2 C2 1.321(4) . ?
N3 C1 1.347(4) . ?
N3 C2 1.363(4) . ?
N3 Cu1 1.978(3) 4_576 ?
N4 C1 1.382(4) . ?
N4 H4A 0.84(4) . ?
N4 H4B 0.75(4) . ?
N5 C3 1.330(4) . ?
N5 N6 1.404(4) . ?
N6 C4 1.320(4) . ?
N7 C3 1.353(4) . ?
N7 C4 1.361(4) . ?
N7 Cu2 1.964(3) 4_565 ?
N8 C3 1.381(4) . ?
N8 H8B 0.91(4) . ?
N8 H8A 0.82(4) . ?
C2 H2 1.04(4) . ?
C4 H4 1.01(4) . ?
