#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/71/4067159.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_4067159
loop_
_publ_author_name
'Schmidt, Sarah'
'Schulz, Stephan'
'Bläser, Dieter'
'Boese, Roland'
'Bolte, Michael'
_publ_section_title
;
 Synthesis and Structural Characterization of New Zinc Amidinate Complexes
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6097
_journal_paper_doi               10.1021/om1008549
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C58 H86 I2 N4 Zn2'
_chemical_formula_weight         1223.850
_space_group_IT_number           2
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             10-06-20
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             10-06-20
_cell_angle_alpha                103.883(2)
_cell_angle_beta                 103.886(2)
_cell_angle_gamma                106.929(2)
_cell_formula_units_Z            1
_cell_length_a                   10.0992(3)
_cell_length_b                   10.7393(3)
_cell_length_c                   15.1051(4)
_cell_volume                     1434.32(8)
_refine_ls_R_factor_all          0.036
_cod_data_source_file            om1008549_si_003.cif
_cod_data_source_block           sar_281m_CCDC-785894_(7)
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               4067159
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
Zn1 Zn 0.4591(0) 0.4058(0) 0.3842(0) 1.000 2 i d Uani 0.01459(8)
I1 I 0.2875(0) 0.4279(0) 0.4872(0) 1.000 2 i d Uani 0.01993(6)
N1 N 0.4024(2) 0.3849(2) 0.2435(1) 1.000 2 i d Uani 0.0142(4)
N2 N 0.4324(2) 0.2202(2) 0.2982(1) 1.000 2 i d Uani 0.0133(4)
C1 C 0.3984(3) 0.2542(2) 0.2191(2) 1.000 2 i d Uani 0.0137(5)
C2 C 0.3761(3) 0.4710(2) 0.1883(2) 1.000 2 i d Uani 0.0139(5)
C3 C 0.4951(3) 0.5644(2) 0.1754(2) 1.000 2 i d Uani 0.0155(5)
C4 C 0.4697(3) 0.6603(2) 0.1326(2) 1.000 2 i d Uani 0.0182(5)
H4 H 0.5494 0.7234 0.1237 1.000 2 i d Uiso 0.02200
C5 C 0.3316(3) 0.6656(3) 0.1025(2) 1.000 2 i d Uani 0.0202(6)
H5 H 0.3164 0.7306 0.0722 1.000 2 i d Uiso 0.02400
C6 C 0.2164(3) 0.5760(3) 0.1169(2) 1.000 2 i d Uani 0.0190(5)
H6 H 0.1216 0.5800 0.0964 1.000 2 i d Uiso 0.02300
C7 C 0.2360(3) 0.4791(2) 0.1611(2) 1.000 2 i d Uani 0.0162(5)
C8 C 0.6514(3) 0.5699(3) 0.2113(2) 1.000 2 i d Uani 0.0190(5)
H8 H 0.6483 0.4864 0.2303 1.000 2 i d Uiso 0.02300
C9 C 0.7449(3) 0.6987(3) 0.3005(2) 1.000 2 i d Uani 0.0232(6)
H9A H 0.7582 0.7814 0.2816 1.000 2 i d Uiso 0.03500
H9B H 0.8409 0.6939 0.3278 1.000 2 i d Uiso 0.03500
H9C H 0.6956 0.7030 0.3491 1.000 2 i d Uiso 0.03500
C10 C 0.7249(3) 0.5697(3) 0.1330(2) 1.000 2 i d Uani 0.0257(6)
H10A H 0.6631 0.4905 0.0745 1.000 2 i d Uiso 0.03900
H10B H 0.8211 0.5635 0.1569 1.000 2 i d Uiso 0.03900
H10C H 0.7374 0.6554 0.1179 1.000 2 i d Uiso 0.03900
C11 C 0.1081(3) 0.3959(3) 0.1855(2) 1.000 2 i d Uani 0.0189(5)
H11 H 0.1356 0.3251 0.2100 1.000 2 i d Uiso 0.02300
C12 C -0.0336(3) 0.3209(3) 0.0984(2) 1.000 2 i d Uani 0.0261(6)
H12A H -0.0694 0.3890 0.0787 1.000 2 i d Uiso 0.03900
H12B H -0.1083 0.2597 0.1159 1.000 2 i d Uiso 0.03900
H12C H -0.0138 0.2662 0.0447 1.000 2 i d Uiso 0.03900
C13 C 0.0820(3) 0.4926(3) 0.2665(2) 1.000 2 i d Uani 0.0241(6)
H13A H 0.1726 0.5390 0.3224 1.000 2 i d Uiso 0.03600
H13B H 0.0038 0.4391 0.2856 1.000 2 i d Uiso 0.03600
H13C H 0.0531 0.5617 0.2433 1.000 2 i d Uiso 0.03600
C14 C 0.4409(3) 0.0972(2) 0.3150(2) 1.000 2 i d Uani 0.0143(5)
C15 C 0.5763(3) 0.0806(3) 0.3368(2) 1.000 2 i d Uani 0.0181(5)
C16 C 0.5856(3) -0.0337(3) 0.3619(2) 1.000 2 i d Uani 0.0234(6)
H16 H 0.6769 -0.0459 0.3760 1.000 2 i d Uiso 0.02800
C17 C 0.4645(3) -0.1299(3) 0.3661(2) 1.000 2 i d Uani 0.0254(6)
H17 H 0.4717 -0.2085 0.3821 1.000 2 i d Uiso 0.03000
C18 C 0.3326(3) -0.1114(3) 0.3468(2) 1.000 2 i d Uani 0.0233(6)
H18 H 0.2499 -0.1773 0.3507 1.000 2 i d Uiso 0.02800
C19 C 0.3176(3) 0.0023(2) 0.3221(2) 1.000 2 i d Uani 0.0171(5)
C20 C 0.7148(3) 0.1854(3) 0.3363(2) 1.000 2 i d Uani 0.0261(6)
H20 H 0.6886 0.2601 0.3167 1.000 2 i d Uiso 0.03100
C21 C 0.7792(4) 0.1207(4) 0.2634(2) 1.000 2 i d Uani 0.0362(8)
H21A H 0.8705 0.1899 0.2673 1.000 2 i d Uiso 0.05400
H21B H 0.7086 0.0873 0.1978 1.000 2 i d Uiso 0.05400
H21C H 0.7997 0.0432 0.2789 1.000 2 i d Uiso 0.05400
C22 C 0.8313(3) 0.2516(3) 0.4378(2) 1.000 2 i d Uani 0.0340(7)
H22A H 0.7861 0.2806 0.4856 1.000 2 i d Uiso 0.05100
H22B H 0.9099 0.3322 0.4393 1.000 2 i d Uiso 0.05100
H22C H 0.8723 0.1840 0.4529 1.000 2 i d Uiso 0.05100
C23 C 0.1713(3) 0.0211(3) 0.3066(2) 1.000 2 i d Uani 0.0211(6)
H23 H 0.1842 0.1118 0.2963 1.000 2 i d Uiso 0.02500
C24 C 0.1237(3) 0.0245(3) 0.3959(2) 1.000 2 i d Uani 0.0277(6)
H24A H 0.1039 -0.0657 0.4048 1.000 2 i d Uiso 0.04200
H24B H 0.0345 0.0460 0.3868 1.000 2 i d Uiso 0.04200
H24C H 0.2021 0.0955 0.4532 1.000 2 i d Uiso 0.04200
C25 C 0.0509(3) -0.0923(3) 0.2170(2) 1.000 2 i d Uani 0.0318(7)
H25A H 0.0770 -0.0880 0.1590 1.000 2 i d Uiso 0.04800
H25B H -0.0422 -0.0785 0.2109 1.000 2 i d Uiso 0.04800
H25C H 0.0405 -0.1828 0.2238 1.000 2 i d Uiso 0.04800
C26 C 0.3606(3) 0.1617(2) 0.1140(2) 1.000 2 i d Uani 0.0169(5)
C27 C 0.4733(3) 0.2297(3) 0.0711(2) 1.000 2 i d Uani 0.0253(6)
H27A H 0.5726 0.2496 0.1133 1.000 2 i d Uiso 0.03800
H27B H 0.4638 0.3159 0.0654 1.000 2 i d Uiso 0.03800
H27C H 0.4557 0.1669 0.0069 1.000 2 i d Uiso 0.03800
C28 C 0.3618(3) 0.0168(2) 0.1048(2) 1.000 2 i d Uani 0.0198(6)
H28A H 0.2888 -0.0306 0.1302 1.000 2 i d Uiso 0.03000
H28B H 0.4594 0.0241 0.1418 1.000 2 i d Uiso 0.03000
H28C H 0.3378 -0.0357 0.0366 1.000 2 i d Uiso 0.03000
C29 C 0.2078(3) 0.1456(3) 0.0535(2) 1.000 2 i d Uani 0.0263(6)
H29A H 0.1819 0.0829 -0.0123 1.000 2 i d Uiso 0.03900
H29B H 0.2075 0.2359 0.0511 1.000 2 i d Uiso 0.03900
H29C H 0.1359 0.1074 0.0828 1.000 2 i d Uiso 0.03900
loop_
_atom_type_symbol
_atom_type_radius_bond
Zn 1.200
I 1.200
N 1.200
C 1.200
H 1.200
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
N2 Zn1 N1 . . 66.27(8) no
N2 Zn1 C1 . . 32.84(8) no
N1 Zn1 C1 . . 33.43(8) no
N2 Zn1 I1 . 2_666 121.64(6) no
N1 Zn1 I1 . 2_666 124.27(6) no
C1 Zn1 I1 . 2_666 130.50(6) no
N2 Zn1 I1 . . 120.25(6) no
N1 Zn1 I1 . . 123.74(6) no
C1 Zn1 I1 . . 129.20(6) no
I1 Zn1 I1 2_666 . 100.07(1) no
Zn1 I1 Zn1 2_666 . 79.93(1) no
C1 N1 C2 . . 133.0(2) no
C1 N1 Zn1 . . 91.65(14) no
C2 N1 Zn1 . . 135.37(15) no
C1 N2 C14 . . 133.8(2) no
C1 N2 Zn1 . . 92.29(14) no
C14 N2 Zn1 . . 133.84(16) no
N2 C1 N1 . . 109.8(2) no
N2 C1 C26 . . 126.5(2) no
N1 C1 C26 . . 123.7(2) no
N2 C1 Zn1 . . 54.87(12) no
N1 C1 Zn1 . . 54.92(12) no
C26 C1 Zn1 . . 178.58(17) no
C7 C2 C3 . . 120.0(2) no
C7 C2 N1 . . 119.5(2) no
C3 C2 N1 . . 119.7(2) no
C4 C3 C2 . . 118.7(2) no
C4 C3 C8 . . 118.5(2) no
C2 C3 C8 . . 122.7(2) no
C5 C4 C3 . . 121.6(2) no
C6 C5 C4 . . 119.4(2) no
C5 C6 C7 . . 121.4(2) no
C6 C7 C2 . . 118.8(2) no
C6 C7 C11 . . 118.1(2) no
C2 C7 C11 . . 122.8(2) no
C3 C8 C9 . . 110.5(2) no
C3 C8 C10 . . 112.3(2) no
C9 C8 C10 . . 109.1(2) no
C7 C11 C12 . . 113.2(2) no
C7 C11 C13 . . 109.0(2) no
C12 C11 C13 . . 109.8(2) no
C15 C14 C19 . . 120.3(2) no
C15 C14 N2 . . 119.8(2) no
C19 C14 N2 . . 119.3(2) no
C16 C15 C14 . . 119.1(2) no
C16 C15 C20 . . 118.7(2) no
C14 C15 C20 . . 122.2(2) no
C17 C16 C15 . . 121.1(3) no
C18 C17 C16 . . 119.5(2) no
C17 C18 C19 . . 121.7(3) no
C18 C19 C14 . . 118.2(2) no
C18 C19 C23 . . 119.3(2) no
C14 C19 C23 . . 122.5(2) no
C15 C20 C21 . . 112.0(2) no
C15 C20 C22 . . 110.9(2) no
C21 C20 C22 . . 109.8(2) no
C19 C23 C25 . . 111.8(2) no
C19 C23 C24 . . 111.0(2) no
C25 C23 C24 . . 109.9(2) no
C29 C26 C28 . . 107.8(2) no
C29 C26 C27 . . 109.0(2) no
C28 C26 C27 . . 107.3(2) no
C29 C26 C1 . . 109.6(2) no
C28 C26 C1 . . 113.9(2) no
C27 C26 C1 . . 109.2(2) no
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
Zn1 N2 . 2.0022(19) no
Zn1 N1 . 2.003(2) no
Zn1 C1 . 2.446(2) no
Zn1 I1 2_666 2.6078(3) no
Zn1 I1 . 2.6153(3) no
I1 Zn1 2_666 2.6078(3) no
N1 C1 . 1.348(3) no
N1 C2 . 1.424(3) no
N2 C1 . 1.328(3) no
N2 C14 . 1.426(3) no
C1 C26 . 1.544(3) no
C2 C7 . 1.410(4) no
C2 C3 . 1.412(4) no
C3 C4 . 1.392(3) no
C3 C8 . 1.519(4) no
C4 C5 . 1.382(4) no
C5 C6 . 1.378(4) no
C6 C7 . 1.398(3) no
C7 C11 . 1.522(4) no
C8 C9 . 1.535(4) no
C8 C10 . 1.539(4) no
C11 C12 . 1.531(4) no
C11 C13 . 1.533(4) no
C14 C15 . 1.401(4) no
C14 C19 . 1.407(4) no
C15 C16 . 1.390(3) no
C15 C20 . 1.523(4) no
C16 C17 . 1.378(4) no
C17 C18 . 1.376(4) no
C18 C19 . 1.397(3) no
C19 C23 . 1.519(4) no
C20 C21 . 1.535(4) no
C20 C22 . 1.537(4) no
C23 C25 . 1.533(4) no
C23 C24 . 1.534(4) no
C26 C29 . 1.529(4) no
C26 C28 . 1.532(3) no
C26 C27 . 1.532(4) no
