#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:33:56 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180109 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/07/7100742.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_7100742
loop_
_publ_author_name
'Carl Redshaw'
'Mark R.J Elsegood'
_publ_section_title
;
Synthesis and Disruption of a Tetrametallic Zinc
Hydrazide
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b516431a
_journal_year                    2006
_chemical_formula_sum            'C16 H48 N8 Zn4'
_chemical_formula_weight         614.10
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.473(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5497(4)
_cell_length_b                   14.6647(5)
_cell_length_c                   16.2586(6)
_cell_measurement_temperature    150(2)
_cell_volume                     2698.74(16)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.511
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7100742
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.12195(4) 0.16561(3) 0.44573(2) 0.03689(13) Uani 1 1 d . . .
Zn2 Zn 0.42241(3) 0.21318(3) 0.56060(2) 0.03434(12) Uani 1 1 d . . .
Zn3 Zn 0.20480(4) 0.38847(3) 0.47751(2) 0.03777(13) Uani 1 1 d . . .
Zn4 Zn 0.17513(4) 0.25461(3) 0.63412(2) 0.03510(12) Uani 1 1 d . . .
C1 C 0.0312(4) 0.0813(4) 0.3589(3) 0.0645(13) Uani 1 1 d . . .
H1A H -0.0419 0.0639 0.3781 0.077 Uiso 1 1 calc R . .
H1B H 0.0066 0.1172 0.3068 0.077 Uiso 1 1 calc R . .
C2 C 0.0857(5) -0.0040(3) 0.3357(4) 0.0771(17) Uani 1 1 d . . .
H2A H 0.1560 0.0108 0.3132 0.116 Uiso 1 1 calc R . .
H2B H 0.0288 -0.0367 0.2931 0.116 Uiso 1 1 calc R . .
H2C H 0.1083 -0.0426 0.3856 0.116 Uiso 1 1 calc R . .
C3 C 0.5945(4) 0.1794(4) 0.5844(3) 0.0616(13) Uani 1 1 d . . .
H3A H 0.6008 0.1122 0.5875 0.074 Uiso 1 1 calc R . .
H3B H 0.6293 0.1996 0.5365 0.074 Uiso 1 1 calc R . .
C4 C 0.6677(5) 0.2188(4) 0.6639(4) 0.0771(16) Uani 1 1 d . . .
H4A H 0.6615 0.2854 0.6624 0.116 Uiso 1 1 calc R . .
H4B H 0.7504 0.2009 0.6685 0.116 Uiso 1 1 calc R . .
H4C H 0.6385 0.1955 0.7125 0.116 Uiso 1 1 calc R . .
C5 C 0.2012(5) 0.5113(3) 0.4225(3) 0.0583(12) Uani 1 1 d . . .
H5A H 0.1704 0.5555 0.4589 0.070 Uiso 1 1 calc R . .
H5B H 0.2840 0.5289 0.4225 0.070 Uiso 1 1 calc R . .
C6 C 0.1336(8) 0.5236(4) 0.3369(4) 0.109(3) Uani 1 1 d . . .
H6A H 0.1708 0.4887 0.2977 0.164 Uiso 1 1 calc R . .
H6B H 0.1323 0.5884 0.3220 0.164 Uiso 1 1 calc R . .
H6C H 0.0526 0.5020 0.3337 0.164 Uiso 1 1 calc R . .
C7 C 0.1284(4) 0.2425(3) 0.7467(3) 0.0514(10) Uani 1 1 d . . .
H7A H 0.0420 0.2324 0.7370 0.062 Uiso 1 1 calc R . .
H7B H 0.1670 0.1873 0.7747 0.062 Uiso 1 1 calc R . .
C8 C 0.1580(4) 0.3209(3) 0.8049(3) 0.0522(10) Uani 1 1 d . . .
H8A H 0.2419 0.3359 0.8107 0.078 Uiso 1 1 calc R . .
H8B H 0.1418 0.3046 0.8600 0.078 Uiso 1 1 calc R . .
H8C H 0.1100 0.3737 0.7826 0.078 Uiso 1 1 calc R . .
N1 N 0.0034(3) 0.2685(2) 0.4764(2) 0.0423(7) Uani 1 1 d . . .
C9 C -0.0566(4) 0.3191(3) 0.4014(3) 0.0555(11) Uani 1 1 d . . .
H9A H -0.1045 0.3682 0.4184 0.083 Uiso 1 1 calc R . .
H9B H -0.1078 0.2774 0.3633 0.083 Uiso 1 1 calc R . .
H9C H 0.0026 0.3453 0.3727 0.083 Uiso 1 1 calc R . .
C10 C -0.0867(4) 0.2284(3) 0.5192(3) 0.0567(11) Uani 1 1 d . . .
H10A H -0.0474 0.1938 0.5685 0.085 Uiso 1 1 calc R . .
H10B H -0.1382 0.1875 0.4804 0.085 Uiso 1 1 calc R . .
H10C H -0.1342 0.2773 0.5369 0.085 Uiso 1 1 calc R . .
N2 N 0.0797(3) 0.3298(2) 0.5344(2) 0.0394(7) Uani 1 1 d . . .
H2 H 0.0350 0.3745 0.5541 0.047 Uiso 1 1 calc R . .
N3 N 0.3115(3) 0.1019(2) 0.58699(19) 0.0395(7) Uani 1 1 d . . .
C11 C 0.3510(4) 0.0857(3) 0.6781(2) 0.0517(10) Uani 1 1 d . . .
H11A H 0.3522 0.1437 0.7083 0.078 Uiso 1 1 calc R . .
H11B H 0.4306 0.0594 0.6889 0.078 Uiso 1 1 calc R . .
H11C H 0.2965 0.0434 0.6975 0.078 Uiso 1 1 calc R . .
C12 C 0.3210(4) 0.0139(3) 0.5438(3) 0.0517(10) Uani 1 1 d . . .
H12A H 0.2794 -0.0337 0.5689 0.078 Uiso 1 1 calc R . .
H12B H 0.4044 -0.0029 0.5499 0.078 Uiso 1 1 calc R . .
H12C H 0.2854 0.0200 0.4841 0.078 Uiso 1 1 calc R . .
N4 N 0.1897(3) 0.1341(2) 0.56866(19) 0.0379(7) Uani 1 1 d . . .
H4 H 0.1420 0.0900 0.5861 0.046 Uiso 1 1 calc R . .
N5 N 0.3562(3) 0.2438(2) 0.4304(2) 0.0447(8) Uani 1 1 d . . .
C13 C 0.4239(4) 0.3179(3) 0.3990(3) 0.0531(10) Uani 1 1 d . . .
H13A H 0.3980 0.3235 0.3381 0.080 Uiso 1 1 calc R . .
H13B H 0.5084 0.3033 0.4124 0.080 Uiso 1 1 calc R . .
H13C H 0.4100 0.3756 0.4259 0.080 Uiso 1 1 calc R . .
C14 C 0.3687(4) 0.1602(3) 0.3774(3) 0.0493(10) Uani 1 1 d . . .
H14A H 0.3209 0.1103 0.3930 0.074 Uiso 1 1 calc R . .
H14B H 0.4518 0.1415 0.3872 0.074 Uiso 1 1 calc R . .
H14C H 0.3415 0.1749 0.3179 0.074 Uiso 1 1 calc R . .
N6 N 0.2326(3) 0.2684(2) 0.4176(2) 0.0437(7) Uani 1 1 d . . .
H6 H 0.2088 0.2797 0.3605 0.052 Uiso 1 1 calc R . .
N7 N 0.3359(3) 0.39672(19) 0.59500(18) 0.0327(6) Uani 1 1 d . . .
C15 C 0.4550(3) 0.4320(3) 0.5931(2) 0.0419(8) Uani 1 1 d . . .
H15A H 0.4993 0.4401 0.6506 0.063 Uiso 1 1 calc R . .
H15B H 0.4482 0.4908 0.5638 0.063 Uiso 1 1 calc R . .
H15C H 0.4967 0.3886 0.5635 0.063 Uiso 1 1 calc R . .
C16 C 0.2826(4) 0.4576(3) 0.6498(2) 0.0398(8) Uani 1 1 d . . .
H16A H 0.2018 0.4376 0.6501 0.060 Uiso 1 1 calc R . .
H16B H 0.2813 0.5203 0.6286 0.060 Uiso 1 1 calc R . .
H16C H 0.3296 0.4553 0.7071 0.060 Uiso 1 1 calc R . .
N8 N 0.3438(3) 0.30387(19) 0.62813(17) 0.0316(6) Uani 1 1 d . . .
H8 H 0.3882 0.3056 0.6825 0.038 Uiso 1 1 calc R . .
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
Zn1 C1 2.008(4) . ?
Zn1 N4 2.049(3) . ?
Zn1 N6 2.085(4) . ?
Zn1 N1 2.162(3) . ?
Zn2 C3 2.010(4) . ?
Zn2 N8 2.048(3) . ?
Zn2 N5 2.150(3) . ?
Zn2 N3 2.169(3) . ?
Zn3 C5 2.008(4) . ?
Zn3 N2 2.053(3) . ?
Zn3 N6 2.068(3) . ?
Zn3 N7 2.192(3) . ?
Zn4 C7 2.016(4) . ?
Zn4 N2 2.085(3) . ?
Zn4 N4 2.087(3) . ?
Zn4 N8 2.098(3) . ?
C1 C2 1.483(7) . ?
C3 C4 1.511(7) . ?
C5 C6 1.465(7) . ?
C7 C8 1.486(6) . ?
N1 N2 1.465(4) . ?
N1 C9 1.478(5) . ?
N1 C10 1.483(5) . ?
N3 N4 1.457(5) . ?
N3 C11 1.480(5) . ?
N3 C12 1.484(5) . ?
N5 N6 1.446(5) . ?
N5 C13 1.487(5) . ?
N5 C14 1.523(5) . ?
N7 N8 1.460(4) . ?
N7 C15 1.476(5) . ?
N7 C16 1.480(4) . ?
