#------------------------------------------------------------------------------
#$Date: 2017-02-14 16:45:38 +0200 (Tue, 14 Feb 2017) $
#$Revision: 192091 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/24/4062488.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_4062488
loop_
_publ_author_name
'Mokuolu, Q. Folashade'
'Duckmanton, Paul A.'
'Blake, Alexander J.'
'Wilson, Claire'
'Love, Jason B.'
_publ_section_title
;
 Non-cyclopentadienyl Titanium(III)-Magnesium Hydride Formation by Reduction
 of an Amidotitanium(IV) Complex
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              4387
_journal_page_last               4389
_journal_paper_doi               10.1021/om034164a
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C74 H110 Cl Mg2 N2 O5 P2 Ti'
_chemical_formula_weight         1301.55
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   20.901(5)
_cell_length_b                   28.919(6)
_cell_length_c                   50.135(11)
_cell_measurement_temperature    150(2)
_cell_volume                     30303(19)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.141
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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      'F d d d'
_cod_database_code               4062488
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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
Ti1 Ti 0.1250 0.41729(4) 0.1250 0.0405(4) Uani 1 2 d S . .
H1X H 0.0946(14) 0.3633(10) 0.1071(6) 0.013(10) Uiso 1 1 d . . .
Cl1 Cl 0.1250 0.26459(6) 0.1250 0.0635(7) Uani 1 2 d S . .
P1 P 0.33776(8) 0.49273(5) 0.03819(3) 0.0530(5) Uani 1 1 d . . .
Mg1 Mg 0.18313(9) 0.33451(6) 0.10749(3) 0.0409(5) Uani 1 1 d . . .
O1 O 0.1894(2) 0.31141(13) 0.06889(7) 0.0575(12) Uani 1 1 d . . .
O2 O 0.26736(17) 0.30194(11) 0.11844(7) 0.0484(10) Uani 1 1 d . . .
N1 N 0.1202(2) 0.45215(13) 0.08943(8) 0.0420(12) Uani 1 1 d . . .
C1 C 0.1852(3) 0.44560(18) 0.08425(10) 0.0386(15) Uani 1 1 d . . .
C2 C 0.2228(3) 0.47116(18) 0.06580(11) 0.0473(16) Uani 1 1 d . . .
H2A H 0.2031 0.4943 0.0552 0.057 Uiso 1 1 calc R . .
C3 C 0.2892(3) 0.46271(18) 0.06304(11) 0.0440(16) Uani 1 1 d . . .
C4 C 0.3187(3) 0.42979(18) 0.07956(11) 0.0453(16) Uani 1 1 d . . .
H4A H 0.3633 0.4240 0.0782 0.054 Uiso 1 1 calc R . .
C5 C 0.2811(3) 0.40544(17) 0.09822(11) 0.0451(16) Uani 1 1 d . . .
H5A H 0.3021 0.3845 0.1099 0.054 Uiso 1 1 calc R . .
C6 C 0.2146(3) 0.41027(18) 0.10052(10) 0.0397(15) Uani 1 1 d . . .
C7 C 0.2756(3) 0.5137(3) 0.01476(12) 0.0563(18) Uani 1 1 d . . .
C8 C 0.2452(4) 0.4812(3) -0.00127(17) 0.101(3) Uani 1 1 d . . .
H8A H 0.2583 0.4498 0.0000 0.121 Uiso 1 1 calc R . .
C9 C 0.1971(5) 0.4924(4) -0.01892(19) 0.131(4) Uani 1 1 d . . .
H9A H 0.1771 0.4692 -0.0295 0.157 Uiso 1 1 calc R . .
C10 C 0.1788(5) 0.5373(5) -0.0209(2) 0.134(5) Uani 1 1 d . . .
H10A H 0.1460 0.5456 -0.0331 0.161 Uiso 1 1 calc R . .
C11 C 0.2070(5) 0.5711(4) -0.0054(2) 0.125(4) Uani 1 1 d . . .
H11A H 0.1931 0.6023 -0.0068 0.151 Uiso 1 1 calc R . .
C12 C 0.2563(4) 0.5593(3) 0.01250(14) 0.084(2) Uani 1 1 d . . .
H12A H 0.2762 0.5826 0.0230 0.101 Uiso 1 1 calc R . .
C13 C 0.3595(3) 0.5461(2) 0.05531(13) 0.0586(19) Uani 1 1 d . . .
C14 C 0.3240(4) 0.5661(2) 0.07521(14) 0.077(2) Uani 1 1 d . . .
H14A H 0.2857 0.5514 0.0808 0.092 Uiso 1 1 calc R . .
C15 C 0.3421(5) 0.6073(3) 0.08749(18) 0.116(3) Uani 1 1 d . . .
H15A H 0.3173 0.6200 0.1016 0.139 Uiso 1 1 calc R . .
C16 C 0.3954(7) 0.6288(3) 0.0790(2) 0.153(5) Uani 1 1 d . . .
H16A H 0.4063 0.6581 0.0863 0.184 Uiso 1 1 calc R . .
C17 C 0.4340(5) 0.6096(3) 0.0602(2) 0.153(4) Uani 1 1 d . . .
H17A H 0.4730 0.6242 0.0554 0.184 Uiso 1 1 calc R . .
C18 C 0.4159(4) 0.5684(3) 0.04801(15) 0.093(3) Uani 1 1 d . . .
H18A H 0.4424 0.5553 0.0346 0.112 Uiso 1 1 calc R . .
C19 C 0.0806(3) 0.4767(2) 0.06889(12) 0.0545(18) Uani 1 1 d . . .
H19A H 0.1119 0.4869 0.0550 0.065 Uiso 1 1 calc R . .
C20 C 0.0535(4) 0.5228(2) 0.08090(14) 0.078(2) Uani 1 1 d . . .
C21 C 0.1122(4) 0.5542(2) 0.08778(14) 0.102(3) Uani 1 1 d . . .
H21A H 0.1398 0.5383 0.1007 0.153 Uiso 1 1 calc R . .
H21B H 0.0970 0.5833 0.0955 0.153 Uiso 1 1 calc R . .
H21C H 0.1365 0.5606 0.0715 0.153 Uiso 1 1 calc R . .
C22 C 0.0123(4) 0.5507(2) 0.06020(14) 0.137(4) Uani 1 1 d . . .
H22A H -0.0256 0.5327 0.0553 0.206 Uiso 1 1 calc R . .
H22B H 0.0380 0.5568 0.0442 0.206 Uiso 1 1 calc R . .
H22C H -0.0010 0.5801 0.0682 0.206 Uiso 1 1 calc R . .
C23 C 0.0138(3) 0.5163(2) 0.10648(13) 0.086(2) Uani 1 1 d . . .
H23A H -0.0235 0.4969 0.1026 0.129 Uiso 1 1 calc R . .
H23B H -0.0005 0.5465 0.1130 0.129 Uiso 1 1 calc R . .
H23C H 0.0401 0.5013 0.1201 0.129 Uiso 1 1 calc R . .
C24 C 0.0364(3) 0.4408(2) 0.05428(13) 0.0654(19) Uani 1 1 d . . .
C25 C 0.0795(3) 0.3995(2) 0.04583(11) 0.073(2) Uani 1 1 d . . .
H25A H 0.0988 0.3855 0.0617 0.109 Uiso 1 1 calc R . .
H25B H 0.1134 0.4106 0.0339 0.109 Uiso 1 1 calc R . .
H25C H 0.0536 0.3764 0.0365 0.109 Uiso 1 1 calc R . .
C26 C -0.0190(3) 0.4227(2) 0.07183(12) 0.081(2) Uani 1 1 d . . .
H26A H -0.0017 0.4107 0.0886 0.122 Uiso 1 1 calc R . .
H26B H -0.0416 0.3980 0.0624 0.122 Uiso 1 1 calc R . .
H26C H -0.0488 0.4481 0.0756 0.122 Uiso 1 1 calc R . .
C27 C 0.0083(3) 0.4604(2) 0.02776(13) 0.104(3) Uani 1 1 d . . .
H27A H -0.0193 0.4371 0.0195 0.157 Uiso 1 1 calc R . .
H27B H 0.0434 0.4682 0.0156 0.157 Uiso 1 1 calc R . .
H27C H -0.0168 0.4883 0.0316 0.157 Uiso 1 1 calc R . .
C28 C 0.1452(4) 0.2787(2) 0.05643(15) 0.099(3) Uani 1 1 d . . .
H28A H 0.1411 0.2502 0.0673 0.119 Uiso 1 1 calc R . .
H28B H 0.1024 0.2926 0.0540 0.119 Uiso 1 1 calc R . .
C29 C 0.1750(6) 0.2687(4) 0.0307(2) 0.200(7) Uani 1 1 d . . .
H29A H 0.1419 0.2628 0.0170 0.241 Uiso 1 1 calc R . .
H29B H 0.2028 0.2411 0.0320 0.241 Uiso 1 1 calc R . .
C30 C 0.2152(5) 0.3121(4) 0.02316(17) 0.171(5) Uani 1 1 d . . .
H30A H 0.2538 0.3034 0.0129 0.206 Uiso 1 1 calc R . .
H30B H 0.1895 0.3344 0.0126 0.206 Uiso 1 1 calc R . .
C31 C 0.2322(3) 0.3311(2) 0.04894(13) 0.078(2) Uani 1 1 d . . .
H31A H 0.2278 0.3652 0.0487 0.094 Uiso 1 1 calc R . .
H31B H 0.2772 0.3234 0.0533 0.094 Uiso 1 1 calc R . .
C32 C 0.2913(3) 0.3038(2) 0.14584(12) 0.0672(19) Uani 1 1 d . . .
H32A H 0.2579 0.3155 0.1581 0.081 Uiso 1 1 calc R . .
H32B H 0.3293 0.3241 0.1471 0.081 Uiso 1 1 calc R . .
C33 C 0.2863(3) 0.25839(19) 0.10594(11) 0.0576(18) Uani 1 1 d . . .
H33A H 0.3086 0.2641 0.0888 0.069 Uiso 1 1 calc R . .
H33B H 0.2485 0.2386 0.1026 0.069 Uiso 1 1 calc R . .
C34 C 0.3307(3) 0.2358(2) 0.12580(14) 0.095(2) Uani 1 1 d . . .
H34A H 0.3758 0.2443 0.1222 0.114 Uiso 1 1 calc R . .
H34B H 0.3265 0.2018 0.1253 0.114 Uiso 1 1 calc R . .
C35 C 0.3085(3) 0.2551(2) 0.15261(13) 0.081(2) Uani 1 1 d . . .
H35A H 0.2710 0.2379 0.1595 0.098 Uiso 1 1 calc R . .
H35B H 0.3433 0.2540 0.1660 0.098 Uiso 1 1 calc R . .
O1S O 0.4008(5) 0.3722(5) -0.0546(3) 0.147(5) Uiso 0.50 1 d PD . .
C1S C 0.3750 0.3750 -0.0053(3) 0.165(5) Uiso 1 2 d SD . .
C2S C 0.3759(9) 0.3524(5) -0.0317(3) 0.130(7) Uiso 0.50 1 d PD . .
C3S C 0.4113(16) 0.3465(8) -0.0784(4) 0.110(11) Uiso 0.25 1 d PD A 1
C3SA C 0.3993(13) 0.3894(8) -0.0810(3) 0.104(12) Uiso 0.25 1 d PD . 2
C4S C 0.4380(11) 0.3678(9) -0.1036(4) 0.277(13) Uiso 0.50 1 d PD . .
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
Ti1 N1 2.051(4) . ?
Ti1 N1 2.051(4) 11_454 ?
Ti1 C6 2.249(6) . ?
Ti1 C6 2.249(6) 11_454 ?
Ti1 C1 2.535(6) . ?
Ti1 C1 2.535(6) 11_454 ?
Ti1 Mg1 2.825(2) 11_454 ?
Ti1 Mg1 2.825(2) . ?
Cl1 Mg1 2.517(2) . ?
Cl1 Mg1 2.517(2) 11_454 ?
P1 C13 1.824(6) . ?
P1 C3 1.826(5) . ?
P1 C7 1.853(7) . ?
Mg1 O1 2.052(4) . ?
Mg1 O2 2.071(4) . ?
Mg1 C6 2.314(5) . ?
Mg1 Mg1 2.998(4) 11_454 ?
O1 C31 1.457(6) . ?
O1 C28 1.463(7) . ?
O2 C33 1.461(5) . ?
O2 C32 1.463(6) . ?
N1 C1 1.395(6) . ?
N1 C19 1.501(6) . ?
C1 C2 1.422(7) . ?
C1 C6 1.445(7) . ?
C2 C3 1.416(7) . ?
C3 C4 1.404(7) . ?
C4 C5 1.410(7) . ?
C5 C6 1.400(7) . ?
C7 C12 1.384(8) . ?
C7 C8 1.391(8) . ?
C8 C9 1.378(10) . ?
C9 C10 1.359(12) . ?
C10 C11 1.380(11) . ?
C11 C12 1.408(9) . ?
C13 C14 1.372(8) . ?
C13 C18 1.393(8) . ?
C14 C15 1.393(9) . ?
C15 C16 1.344(11) . ?
C16 C17 1.360(11) . ?
C17 C18 1.389(9) . ?
C19 C20 1.567(8) . ?
C19 C24 1.571(8) . ?
C20 C23 1.539(7) . ?
C20 C21 1.565(8) . ?
C20 C22 1.572(8) . ?
C24 C26 1.545(7) . ?
C24 C25 1.554(7) . ?
C24 C27 1.561(7) . ?
C28 C29 1.461(11) . ?
C29 C30 1.556(12) . ?
C30 C31 1.449(9) . ?
C32 C35 1.491(6) . ?
C33 C34 1.509(7) . ?
C34 C35 1.527(8) . ?
O1S O1S 1.09(2) 2 ?
O1S C2S 1.385(9) . ?
O1S C3SA 1.416(10) . ?
O1S C3S 1.423(10) . ?
O1S C2S 1.473(15) 2 ?
O1S C3SA 1.722(19) 2 ?
C1S C2S 1.477(9) 2 ?
C1S C2S 1.477(9) . ?
C2S C2S 1.31(3) 2 ?
C2S O1S 1.473(15) 2 ?
C3S C4S 1.513(10) . ?
C3SA C3SA 1.31(5) 2 ?
C3SA C4S 1.524(10) . ?
C3SA O1S 1.722(19) 2 ?
