#------------------------------------------------------------------------------
#$Date: 2016-02-04 03:13:33 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175645 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/48/4344810.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_4344810
loop_
_publ_author_name
'Xu, Caixia'
'Zhang, Jianguo'
'Yin, Xin'
'Cheng, Zhenxuan'
_publ_section_title
;
 Structural Diversity and Properties of M(II) Coordination Compounds
 Constructed by 3-Hydrazino-4-amino-1,2,4-triazole Dihydrochloride as
 Starting Material.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              322
_journal_paper_doi               10.1021/acs.inorgchem.5b02434
_journal_volume                  55
_journal_year                    2015
_chemical_formula_sum            'C6 H18 Cl2 N18 O4 Zn'
_chemical_formula_weight         542.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           143
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   9.4540(9)
_cell_length_b                   9.4540(9)
_cell_length_c                   6.1473(11)
_cell_measurement_temperature    296(2)
_cell_volume                     475.82(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3912
_diffrn_reflns_theta_full        28.46
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    1.635
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             276
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.017(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1228
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0152
_refine_ls_R_factor_gt           0.0151
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0173P)²+0.0081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0383
_refine_ls_wR_factor_ref         0.0383
_reflns_number_gt                1222
_reflns_number_total             1228
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02434_si_012.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P3
_cod_database_code               4344810
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
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
C1 C 0.93342(19) 0.60553(19) 0.1991(2) 0.0305(3) Uani 1 1 d .
C2 C 1.02879(16) 0.71342(16) 0.5139(2) 0.0224(2) Uani 1 1 d .
Cl1 Cl 0.6667 0.3333 0.71155(9) 0.02536(12) Uani 1 3 d S
Cl2 Cl 0.3333 0.6667 0.00454(9) 0.03113(13) Uani 1 3 d S
H1 H 1.143(3) 0.493(3) 0.300(5) 0.056(7) Uiso 1 1 d .
H2 H 0.910(3) 0.535(3) 0.084(4) 0.046(6) Uiso 1 1 d .
H3 H 0.733(4) 0.770(4) 0.796(4) 0.053(7) Uiso 1 1 d .
H4 H 0.789(4) 0.923(4) 0.936(5) 0.067(8) Uiso 1 1 d .
H5 H 1.154(3) 0.704(3) 0.753(4) 0.044(6) Uiso 1 1 d D
H6 H 0.982(3) 0.381(3) 0.422(4) 0.053(7) Uiso 1 1 d .
N1 N 0.96401(16) 0.79387(16) 0.42319(19) 0.0257(2) Uani 1 1 d .
N2 N 0.90202(18) 0.72384(17) 0.2188(2) 0.0318(3) Uani 1 1 d .
N3 N 1.01375(15) 0.59435(15) 0.37741(19) 0.0260(2) Uani 1 1 d .
N4 N 1.0722(2) 0.48680(18) 0.4194(3) 0.0354(3) Uani 1 1 d .
N5 N 1.09466(17) 0.74417(17) 0.7155(2) 0.0278(2) Uani 1 1 d D
N6 N 0.76996(18) 0.87137(19) 0.7995(2) 0.0310(3) Uani 1 1 d .
O1 O 0.80527(16) 0.32484(17) 0.7902(3) 0.0444(3) Uani 1 1 d .
O2 O 0.6667 0.3333 0.4774(4) 0.0515(6) Uani 1 3 d S
Zn1 Zn 1.0000 1.0000 0.58214(3) 0.02328(7) Uani 1 3 d S
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
N2 C1 N3 111.50(13) . .
N1 C2 N5 124.18(13) . .
N1 C2 N3 109.43(12) . .
N5 C2 N3 126.36(12) . .
O1 Cl1 O1 109.26(7) . 3_665
O1 Cl1 O1 109.26(7) . 2_655
O1 Cl1 O1 109.26(7) 3_665 2_655
O1 Cl1 O2 109.68(7) . .
O1 Cl1 O2 109.68(7) 3_665 .
O1 Cl1 O2 109.68(7) 2_655 .
C2 N1 N2 108.16(12) . .
C2 N1 Zn1 116.33(10) . .
N2 N1 Zn1 134.92(10) . .
C1 N2 N1 105.58(12) . .
C2 N3 C1 105.32(12) . .
C2 N3 N4 124.99(12) . .
C1 N3 N4 129.70(13) . .
C2 N5 N6 113.33(11) . 2_765
N5 N6 Zn1 108.62(8) 3_675 .
N1 Zn1 N1 99.17(4) . 3_675
N1 Zn1 N1 99.17(4) . 2_765
N1 Zn1 N1 99.17(4) 3_675 2_765
N1 Zn1 N6 164.30(5) . 3_675
N1 Zn1 N6 96.32(5) 3_675 3_675
N1 Zn1 N6 75.71(5) 2_765 3_675
N1 Zn1 N6 75.71(5) . 2_765
N1 Zn1 N6 164.30(5) 3_675 2_765
N1 Zn1 N6 96.32(5) 2_765 2_765
N6 Zn1 N6 89.96(5) 3_675 2_765
N1 Zn1 N6 96.32(5) . .
N1 Zn1 N6 75.71(5) 3_675 .
N1 Zn1 N6 164.30(5) 2_765 .
N6 Zn1 N6 89.96(5) 3_675 .
N6 Zn1 N6 89.96(5) 2_765 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.298(2) .
C1 N3 1.3676(19) .
C2 N1 1.3154(18) .
C2 N5 1.3520(18) .
C2 N3 1.3531(17) .
Cl1 O1 1.4362(13) .
Cl1 O1 1.4362(13) 3_665
Cl1 O1 1.4362(13) 2_655
Cl1 O2 1.440(3) .
N1 N2 1.4044(17) .
N1 Zn1 2.0506(13) .
N3 N4 1.4030(19) .
N5 N6 1.4256(19) 2_765
N6 N5 1.4256(19) 3_675
N6 Zn1 2.3128(14) .
Zn1 N1 2.0506(13) 3_675
Zn1 N1 2.0506(13) 2_765
Zn1 N6 2.3128(14) 3_675
Zn1 N6 2.3128(14) 2_765
