#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:17:09 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178501 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/30/4063034.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_4063034
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049835z
_journal_year                    2004
_chemical_formula_sum            'C23 H44 N2 Zr'
_chemical_formula_weight         439.82
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.507(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9053(18)
_cell_length_b                   9.984(2)
_cell_length_c                   28.057(6)
_cell_measurement_temperature    193(2)
_cell_volume                     2467.1(9)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.184
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4063034
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
Zr1 Zr 0.05895(5) 0.22667(4) 0.134672(14) 0.02510(12) Uani 1 1 d . A 1
N1 N 0.2432(4) 0.3483(4) 0.11143(13) 0.0293(8) Uani 1 1 d . A 1
N2 N 0.2084(4) 0.1493(4) 0.07878(14) 0.0277(8) Uani 1 1 d . A 1
CT1 C 0.0231(2) 0.0728(2) 0.19160(8) 0.000 Uiso 0.00 1 d P A 1
C1 C 0.1529(5) 0.0379(5) 0.19147(16) 0.0330(10) Uani 1 1 d . A 1
C2 C 0.1032(6) 0.1393(5) 0.22085(15) 0.0353(10) Uani 1 1 d . A 1
C3 C -0.0580(6) 0.1486(5) 0.20984(17) 0.0350(10) Uani 1 1 d . A 1
C4 C -0.1062(5) 0.0534(5) 0.17380(17) 0.0321(10) Uani 1 1 d . A 1
C5 C 0.0233(5) -0.0153(5) 0.16203(16) 0.0320(9) Uani 1 1 d . A 1
C6 C 0.3153(6) -0.0093(6) 0.1933(2) 0.0452(12) Uani 1 1 d . A 1
H6A H 0.3184 -0.1073 0.1945 0.068 Uiso 1 1 calc R A 1
H6B H 0.3775 0.0271 0.2222 0.068 Uiso 1 1 calc R A 1
H6C H 0.3552 0.0220 0.1645 0.068 Uiso 1 1 calc R A 1
C7 C 0.1960(8) 0.2083(7) 0.26325(19) 0.0547(16) Uani 1 1 d . A 1
H7A H 0.3038 0.2045 0.2598 0.082 Uiso 1 1 calc R A 1
H7B H 0.1803 0.1631 0.2931 0.082 Uiso 1 1 calc R A 1
H7C H 0.1641 0.3020 0.2644 0.082 Uiso 1 1 calc R A 1
C8 C -0.1586(8) 0.2312(6) 0.2371(2) 0.0549(15) Uani 1 1 d . A 1
H8A H -0.2589 0.2410 0.2176 0.082 Uiso 1 1 calc R A 1
H8B H -0.1132 0.3199 0.2438 0.082 Uiso 1 1 calc R A 1
H8C H -0.1692 0.1866 0.2675 0.082 Uiso 1 1 calc R A 1
C9 C -0.2693(6) 0.0185(6) 0.1550(2) 0.0465(13) Uani 1 1 d . A 1
H9A H -0.2747 -0.0255 0.1236 0.070 Uiso 1 1 calc R A 1
H9B H -0.3305 0.1004 0.1516 0.070 Uiso 1 1 calc R A 1
H9C H -0.3086 -0.0422 0.1778 0.070 Uiso 1 1 calc R A 1
C10 C 0.0170(7) -0.1346(5) 0.12936(19) 0.0423(12) Uani 1 1 d . A 1
H10A H -0.0013 -0.2155 0.1474 0.063 Uiso 1 1 calc R A 1
H10B H 0.1136 -0.1433 0.1169 0.063 Uiso 1 1 calc R A 1
H10C H -0.0656 -0.1229 0.1024 0.063 Uiso 1 1 calc R A 1
C11 C 0.2469(5) 0.2740(5) 0.07068(16) 0.0293(8) Uani 1 1 d . A 1
C12 C 0.2619(6) 0.3303(5) 0.01946(16) 0.0350(10) Uani 1 1 d . A 1
C13 C 0.3887(7) 0.2589(6) -0.0028(2) 0.0518(14) Uani 1 1 d . A 1
H13A H 0.4854 0.2687 0.0187 0.078 Uiso 1 1 calc R A 1
H13B H 0.3973 0.2991 -0.0342 0.078 Uiso 1 1 calc R A 1
H13C H 0.3640 0.1636 -0.0071 0.078 Uiso 1 1 calc R A 1
C14 C 0.2928(7) 0.4820(5) 0.0184(2) 0.0456(12) Uani 1 1 d . A 1
H14A H 0.2204 0.5295 0.0354 0.068 Uiso 1 1 calc R A 1
H14B H 0.2812 0.5127 -0.0152 0.068 Uiso 1 1 calc R A 1
H14C H 0.3964 0.5003 0.0341 0.068 Uiso 1 1 calc R A 1
C15 C 0.1049(7) 0.3156(6) -0.01241(19) 0.0445(12) Uani 1 1 d . A 1
H15A H 0.0730 0.2216 -0.0129 0.067 Uiso 1 1 calc R A 1
H15B H 0.1125 0.3449 -0.0453 0.067 Uiso 1 1 calc R A 1
H15C H 0.0301 0.3710 0.0008 0.067 Uiso 1 1 calc R A 1
C16 C 0.3603(5) 0.4423(5) 0.13575(18) 0.0353(10) Uani 1 1 d . A 1
C17 C 0.3690(7) 0.4135(6) 0.18979(19) 0.0490(13) Uani 1 1 d . A 1
H17A H 0.2689 0.4272 0.1995 0.074 Uiso 1 1 calc R A 1
H17B H 0.4426 0.4743 0.2081 0.074 Uiso 1 1 calc R A 1
H17C H 0.4013 0.3206 0.1963 0.074 Uiso 1 1 calc R A 1
C18 C 0.3215(7) 0.5921(5) 0.1285(2) 0.0503(14) Uani 1 1 d . A 1
H18A H 0.2142 0.6064 0.1312 0.075 Uiso 1 1 calc R A 1
H18B H 0.3409 0.6203 0.0965 0.075 Uiso 1 1 calc R A 1
H18C H 0.3849 0.6447 0.1533 0.075 Uiso 1 1 calc R A 1
C19 C 0.5188(6) 0.4108(6) 0.1230(2) 0.0514(14) Uani 1 1 d . A 1
H19A H 0.5940 0.4703 0.1412 0.077 Uiso 1 1 calc R A 1
H19B H 0.5184 0.4245 0.0883 0.077 Uiso 1 1 calc R A 1
H19C H 0.5450 0.3174 0.1312 0.077 Uiso 1 1 calc R A 1
C20 C 0.1889(6) 0.0387(5) 0.04324(18) 0.0352(10) Uani 1 1 d . A 1
H20A H 0.1839 0.0757 0.0103 0.042 Uiso 1 1 calc R A 1
H20B H 0.0923 -0.0087 0.0452 0.042 Uiso 1 1 calc R A 1
C21 C 0.3204(7) -0.0594(5) 0.0530(2) 0.0471(13) Uani 1 1 d . A 1
H21A H 0.4152 -0.0135 0.0492 0.071 Uiso 1 1 calc R A 1
H21B H 0.3037 -0.1339 0.0301 0.071 Uiso 1 1 calc R A 1
H21C H 0.3271 -0.0939 0.0859 0.071 Uiso 1 1 calc R A 1
C22 C -0.1403(5) 0.2047(6) 0.07493(17) 0.0387(11) Uani 1 1 d . A 1
H22A H -0.1288 0.2675 0.0489 0.058 Uiso 1 1 calc R A 1
H22B H -0.2348 0.2241 0.0876 0.058 Uiso 1 1 calc R A 1
H22C H -0.1435 0.1129 0.0625 0.058 Uiso 1 1 calc R A 1
C23 C -0.0347(6) 0.4267(5) 0.1580(2) 0.0427(12) Uani 1 1 d . A 1
H23A H -0.0287 0.4942 0.1330 0.064 Uiso 1 1 calc R A 1
H23B H 0.0254 0.4561 0.1883 0.064 Uiso 1 1 calc R A 1
H23C H -0.1409 0.4150 0.1627 0.064 Uiso 1 1 calc R A 1
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
Zr1 N1 2.215(4) . ?
Zr1 C22 2.264(5) . ?
Zr1 CT1 2.273(2) . ?
Zr1 C23 2.296(5) . ?
Zr1 N2 2.333(4) . ?
Zr1 C1 2.529(4) . ?
Zr1 C2 2.546(4) . ?
Zr1 C5 2.569(5) . ?
Zr1 C3 2.606(5) . ?
Zr1 C4 2.615(5) . ?
N1 C11 1.367(6) . ?
N1 C16 1.491(6) . ?
N2 C11 1.320(6) . ?
N2 C20 1.481(6) . ?
C1 C2 1.418(7) . ?
C1 C5 1.419(7) . ?
C1 C6 1.515(7) . ?
C2 C3 1.427(7) . ?
C2 C7 1.510(7) . ?
C3 C4 1.407(7) . ?
C3 C8 1.506(7) . ?
C4 C5 1.422(6) . ?
C4 C9 1.511(7) . ?
C5 C10 1.499(7) . ?
C11 C12 1.567(6) . ?
C12 C14 1.540(7) . ?
C12 C13 1.544(7) . ?
C12 C15 1.551(7) . ?
C16 C17 1.534(7) . ?
C16 C19 1.540(7) . ?
C16 C18 1.541(7) . ?
C20 C21 1.520(7) . ?
