#------------------------------------------------------------------------------
#$Date: 2014-07-23 10:49:31 +0100 (Wed, 23 Jul 2014) $
#$Revision: 120677 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/08/1100809.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_1100809
_chemical_formula_moiety         ' C30 H50 N4 O2 Si1 Ti1 '
_chemical_formula_sum            'C30 H50 N4 O2 Si Ti'
_chemical_formula_weight         574.74
_chemical_name_systematic
;
 [Ti{Me3SiNC(Ph)CH2CH2CH2NMe2}{OC(O)N-t-Bu}]
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_atom_sites_solution_hydrogens   geometric
_atom_sites_solution_primary     'direct methods'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.140(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0352(3)
_cell_length_b                   20.1007(8)
_cell_length_c                   18.2507(7)
_cell_measurement_reflns_used    4526
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     3214.2(2)
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9624
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    0.33
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.19
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       red
_exptl_crystal_F_000             1241.43
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.44
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_coef       204(33)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.0724
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         2377
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.000194
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 4 parameters, Carruthers & Watkin , 1979,
0.416    -.575    0.123    -.286
;
_refine_ls_weighting_scheme      'Chebychev polynomial'
_refine_ls_wR_factor_ref         0.0496
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                2377
_reflns_number_total             6497
_reflns_threshold_expression     >3.00\s(I)
_[local]_cod_chemical_formula_sum_orig ' C30 H50 N4 O2 Si1 Ti1 '
_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_database_code               1100809
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
Ti1 0.65879(11) 0.43276(6) 0.32422(6) 0.0334 1.0000 Uani
N1 0.6046(5) 0.3472(2) 0.2583(3) 0.0362 1.0000 Uani
N2 0.7554(4) 0.4249(2) 0.2291(2) 0.0326 1.0000 Uani
N3 0.8879(5) 0.5698(3) 0.0327(3) 0.0431 1.0000 Uani
N4 0.5150(5) 0.5066(3) 0.2840(3) 0.0394 1.0000 Uani
Si1 0.44899(19) 0.2921(1) 0.24149(11) 0.0466 1.0000 Uani
C1 0.6916(6) 0.3665(3) 0.2112(3) 0.0331 1.0000 Uani
C2 0.7155(6) 0.3255(3) 0.1473(3) 0.0382 1.0000 Uani
C3 0.8224(7) 0.2743(3) 0.1598(4) 0.0509 1.0000 Uani
C4 0.8485(8) 0.2382(4) 0.0986(5) 0.0609 1.0000 Uani
C5 0.7690(9) 0.2520(4) 0.0268(5) 0.0675 1.0000 Uani
C6 0.6624(9) 0.3026(4) 0.0143(4) 0.0620 1.0000 Uani
C7 0.6370(7) 0.3393(3) 0.0740(4) 0.0494 1.0000 Uani
C8 0.8745(6) 0.4501(3) 0.1935(3) 0.0370 1.0000 Uani
C9 0.8129(6) 0.4900(3) 0.1214(3) 0.0344 1.0000 Uani
C10 0.9373(6) 0.5333(3) 0.1035(3) 0.0380 1.0000 Uani
C11 0.7698(8) 0.6174(4) 0.0371(5) 0.0777 1.0000 Uani
C12 1.0188(7) 0.6052(3) 0.0167(4) 0.0480 1.0000 Uani
C13 0.4111(7) 0.2684(4) 0.3335(4) 0.0593 1.0000 Uani
C14 0.2776(7) 0.3351(4) 0.1836(4) 0.0678 1.0000 Uani
C15 0.4841(9) 0.2154(4) 0.1923(5) 0.0912 1.0000 Uani
C16 0.3977(7) 0.4748(3) 0.3059(4) 0.0450 1.0000 Uani
C17 0.4840(6) 0.5645(3) 0.2317(3) 0.0417 1.0000 Uani
C18 0.6358(7) 0.5988(3) 0.2367(4) 0.0499 1.0000 Uani
C19 0.4122(7) 0.5379(3) 0.1522(4) 0.0555 1.0000 Uani
C20 0.3752(8) 0.6145(4) 0.2550(5) 0.0720 1.0000 Uani
C21 0.9180(6) 0.4059(3) 0.3876(3) 0.0345 1.0000 Uani
C22 0.8954(6) 0.4744(3) 0.3974(3) 0.0336 1.0000 Uani
C23 0.7840(7) 0.4804(4) 0.4401(4) 0.0497 1.0000 Uani
C24 0.7407(6) 0.4160(4) 0.4567(3) 0.0489 1.0000 Uani
C25 0.8225(6) 0.3694(3) 0.4239(3) 0.0419 1.0000 Uani
C26 1.0365(6) 0.3735(3) 0.3530(3) 0.0399 1.0000 Uani
C27 0.9820(7) 0.5316(3) 0.3751(4) 0.0451 1.0000 Uani
C28 0.7300(8) 0.5460(4) 0.4658(4) 0.0696 1.0000 Uani
C29 0.6340(7) 0.3996(5) 0.5063(4) 0.0760 1.0000 Uani
C30 0.8191(7) 0.2947(4) 0.4312(4) 0.0646 1.0000 Uani
O1 0.4615(4) 0.4250(2) 0.3516(2) 0.0458 1.0000 Uani
O2 0.2623(4) 0.4872(2) 0.2909(3) 0.0578 1.0000 Uani
H31 0.8796(7) 0.2638(3) 0.2127(4) 0.0710 1.0000 Uiso
H41 0.9254(8) 0.2014(4) 0.1075(5) 0.0836 1.0000 Uiso
H51 0.7885(9) 0.2257(4) -0.0164(5) 0.0858 1.0000 Uiso
H61 0.6039(9) 0.3121(4) -0.0387(4) 0.0807 1.0000 Uiso
H71 0.5612(7) 0.3765(3) 0.0643(4) 0.0638 1.0000 Uiso
H81 0.9430(6) 0.4802(3) 0.2304(3) 0.0557 1.0000 Uiso
H82 0.9348(6) 0.4115(3) 0.1819(3) 0.0557 1.0000 Uiso
H91 0.7258(6) 0.5185(3) 0.1272(3) 0.0477 1.0000 Uiso
H92 0.7768(6) 0.4584(3) 0.0785(3) 0.0477 1.0000 Uiso
H101 0.9692(6) 0.5661(3) 0.1456(3) 0.0501 1.0000 Uiso
H102 1.0263(6) 0.5045(3) 0.1009(3) 0.0501 1.0000 Uiso
H111 0.7367(8) 0.6413(4) -0.0123(5) 0.1042 1.0000 Uiso
H112 0.8118(8) 0.6502(4) 0.0781(5) 0.1042 1.0000 Uiso
H113 0.6803(8) 0.5940(4) 0.0484(5) 0.1042 1.0000 Uiso
H121 0.9855(7) 0.6301(3) -0.0320(4) 0.0663 1.0000 Uiso
H122 1.0612(7) 0.6371(3) 0.0585(4) 0.0663 1.0000 Uiso
H123 1.0992(7) 0.5721(3) 0.0127(4) 0.0663 1.0000 Uiso
H131 0.3230(7) 0.2368(4) 0.3249(4) 0.0823 1.0000 Uiso
H132 0.3860(7) 0.3094(4) 0.3592(4) 0.0823 1.0000 Uiso
H133 0.5037(7) 0.2467(4) 0.3659(4) 0.0823 1.0000 Uiso
H141 0.1883(7) 0.3041(4) 0.1737(4) 0.0840 1.0000 Uiso
H142 0.2544(7) 0.3750(4) 0.2115(4) 0.0840 1.0000 Uiso
H143 0.2981(7) 0.3493(4) 0.1345(4) 0.0840 1.0000 Uiso
H151 0.3929(9) 0.1856(4) 0.1843(5) 0.1206 1.0000 Uiso
H152 0.5756(9) 0.1915(4) 0.2229(5) 0.1206 1.0000 Uiso
H153 0.5024(9) 0.2281(4) 0.1423(5) 0.1206 1.0000 Uiso
H181 0.6197(7) 0.6383(3) 0.2024(4) 0.0681 1.0000 Uiso
H182 0.6773(7) 0.6138(3) 0.2901(4) 0.0681 1.0000 Uiso
H183 0.7098(7) 0.5676(3) 0.2220(4) 0.0681 1.0000 Uiso
H191 0.3902(7) 0.5762(3) 0.1161(4) 0.0667 1.0000 Uiso
H192 0.4846(7) 0.5066(3) 0.1363(4) 0.0667 1.0000 Uiso
H193 0.3150(7) 0.5140(3) 0.1520(4) 0.0667 1.0000 Uiso
H201 0.3563(8) 0.6529(4) 0.2190(5) 0.1039 1.0000 Uiso
H202 0.4225(8) 0.6311(4) 0.3071(5) 0.1039 1.0000 Uiso
H203 0.2763(8) 0.5920(4) 0.2544(5) 0.1039 1.0000 Uiso
H261 1.0257(6) 0.3241(3) 0.3547(3) 0.0552 1.0000 Uiso
H262 1.1410(6) 0.3867(3) 0.3824(3) 0.0552 1.0000 Uiso
H263 1.0211(6) 0.3883(3) 0.2994(3) 0.0552 1.0000 Uiso
H271 0.9391(7) 0.5745(3) 0.3885(4) 0.0535 1.0000 Uiso
H272 1.0921(7) 0.5283(3) 0.4024(4) 0.0535 1.0000 Uiso
H273 0.9725(7) 0.5299(3) 0.3194(4) 0.0535 1.0000 Uiso
H281 0.6522(8) 0.5375(4) 0.4953(4) 0.0857 1.0000 Uiso
H282 0.8188(8) 0.5703(4) 0.4982(4) 0.0857 1.0000 Uiso
H283 0.6836(8) 0.5736(4) 0.4204(4) 0.0857 1.0000 Uiso
H291 0.6224(7) 0.3502(5) 0.5079(4) 0.1003 1.0000 Uiso
H292 0.6774(7) 0.4168(5) 0.5586(4) 0.1003 1.0000 Uiso
H293 0.5319(7) 0.4204(5) 0.4852(4) 0.1003 1.0000 Uiso
H301 0.7412(7) 0.2811(4) 0.4589(4) 0.0781 1.0000 Uiso
H302 0.9219(7) 0.2782(4) 0.4590(4) 0.0781 1.0000 Uiso
H303 0.7920(7) 0.2752(4) 0.3792(4) 0.0781 1.0000 Uiso
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C   ' 0.0020 0.0020 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H   ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997
0.0030 International_Tables_Vol_IV_Table_2.2B
'N   ' 0.0040 0.0030 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'O   ' 0.0080 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
'Si  ' 0.0720 0.0710 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 International_Tables_Vol_IV_Table_2.2B
'Ti  ' 0.2480 0.4460 9.7595 7.8508 7.3558 0.5000 1.6991 35.6338 1.9021 116.1050
1.2807 International_Tables_Vol_IV_Table_2.2B
_journal_paper_doi 10.1021/om049026f