#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/80/4078051.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_4078051
loop_
_publ_author_name
'Aharonovich, Sinai'
'Botoshansky, Mark'
'Balazs, Yael S.'
'Eisen, Moris S.'
_publ_section_title
;
 Elucidation of Substituent Effects in the Polymerization of Propylene
 Promoted by Titanium Amidinates
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              3435
_journal_paper_doi               10.1021/om300068w
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C14 H22 Cl F3 N2 Si2 Ti0.5'
_chemical_formula_weight         390.92
_chemical_name_common            Moris-231(Peng)
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 130.78(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.275(6)
_cell_length_b                   8.743(2)
_cell_length_c                   20.410(4)
_cell_measurement_reflns_used    16656
_cell_measurement_temperature    240(2)
_cell_volume                     3956(2)
_computing_cell_refinement       'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius, 2006)'
_computing_data_reduction        'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'TEXSAN  (MSC, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi- and omega-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16656
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown-yellow
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1367
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0671P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1529
_reflns_number_gt                1762
_reflns_number_total             3365
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300068w_si_002.cif
_cod_data_source_block           Moris-232
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3955.7(23)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C14 H22 Cl F3 N2 Si2 Ti0.50'
_cod_database_code               4078051
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Ti1 Ti 0.0000 0.03242(13) 0.2500 0.0530(4) Uani 1 2 d S
Si1 Si -0.04053(6) 0.32364(16) 0.33046(8) 0.0580(4) Uani 1 1 d .
Si2 Si 0.15561(5) -0.02531(17) 0.42381(8) 0.0612(4) Uani 1 1 d .
Cl1 Cl -0.02962(7) -0.14129(16) 0.29892(9) 0.1035(7) Uani 1 1 d .
F1 F 0.1983(12) 0.331(2) 0.7854(7) 0.120(6) Uani 0.69(3) 1 d P
F2 F 0.2095(7) 0.5365(12) 0.7484(8) 0.106(6) Uani 0.69(3) 1 d P
F3 F 0.2680(6) 0.360(3) 0.7836(10) 0.174(9) Uani 0.69(3) 1 d P
F1A F 0.2311(19) 0.271(3) 0.7921(10) 0.100(9) Uani 0.31(3) 1 d P
F2A F 0.189(2) 0.488(8) 0.746(2) 0.20(2) Uani 0.31(3) 1 d P
F3A F 0.2669(12) 0.426(5) 0.7657(17) 0.135(16) Uani 0.31(3) 1 d P
N1 N 0.00698(13) 0.2046(4) 0.32788(19) 0.0400(8) Uani 1 1 d .
N2 N 0.08649(15) 0.0749(4) 0.3641(2) 0.0491(10) Uani 1 1 d .
C1 C 0.06487(17) 0.1704(5) 0.3891(2) 0.0415(10) Uani 1 1 d .
C2 C -0.0006(2) 0.4883(6) 0.4039(3) 0.0772(17) Uani 1 1 d .
H2A H 0.0259 0.4530 0.4634 0.116 Uiso 1 1 calc R
H2B H -0.0297 0.5599 0.3943 0.116 Uiso 1 1 calc R
H2C H 0.0232 0.5385 0.3925 0.116 Uiso 1 1 calc R
C3 C -0.0974(2) 0.3997(6) 0.2190(3) 0.0851(19) Uani 1 1 d .
H3A H -0.0770 0.4528 0.2026 0.128 Uiso 1 1 calc R
H3B H -0.1239 0.4703 0.2169 0.128 Uiso 1 1 calc R
H3C H -0.1209 0.3159 0.1792 0.128 Uiso 1 1 calc R
C4 C -0.0742(3) 0.2087(8) 0.3650(4) 0.096(2) Uani 1 1 d .
H4A H -0.0855 0.1090 0.3375 0.144 Uiso 1 1 calc R
H4B H -0.1098 0.2602 0.3484 0.144 Uiso 1 1 calc R
H4C H -0.0451 0.1961 0.4273 0.144 Uiso 1 1 calc R
C5 C 0.2181(2) 0.0635(7) 0.5289(4) 0.0987(13) Uani 1 1 d .
H5A H 0.2225 0.1695 0.5198 0.148 Uiso 1 1 calc R
H5B H 0.2553 0.0089 0.5548 0.148 Uiso 1 1 calc R
H5C H 0.2093 0.0586 0.5672 0.148 Uiso 1 1 calc R
C6 C 0.1434(2) -0.2200(7) 0.4438(4) 0.0987(13) Uani 1 1 d .
H6A H 0.1325 -0.2151 0.4796 0.148 Uiso 1 1 calc R
H6B H 0.1802 -0.2790 0.4733 0.148 Uiso 1 1 calc R
H6C H 0.1112 -0.2685 0.3891 0.148 Uiso 1 1 calc R
C7 C 0.1801(2) -0.0255(8) 0.3607(4) 0.0987(13) Uani 1 1 d .
H7A H 0.1482 -0.0666 0.3034 0.148 Uiso 1 1 calc R
H7B H 0.2159 -0.0883 0.3897 0.148 Uiso 1 1 calc R
H7C H 0.1891 0.0783 0.3555 0.148 Uiso 1 1 calc R
C8 C 0.10221(18) 0.2297(5) 0.4795(3) 0.0480(12) Uani 1 1 d .
C9 C 0.1381(2) 0.3583(5) 0.5057(3) 0.0621(14) Uani 1 1 d .
H9 H 0.1387 0.4108 0.4662 0.074 Uiso 1 1 calc R
C10 C 0.1728(2) 0.4093(6) 0.5897(3) 0.0670(15) Uani 1 1 d .
H10 H 0.1969 0.4970 0.6073 0.080 Uiso 1 1 calc R
C11 C 0.1723(2) 0.3320(6) 0.6485(3) 0.0589(13) Uani 1 1 d .
C12 C 0.1361(2) 0.2056(6) 0.6226(3) 0.0622(14) Uani 1 1 d .
H12 H 0.1353 0.1539 0.6622 0.075 Uiso 1 1 calc R
C13 C 0.1010(2) 0.1550(5) 0.5378(3) 0.0555(13) Uani 1 1 d .
H13 H 0.0761 0.0688 0.5200 0.067 Uiso 1 1 calc R
C14 C 0.2132(3) 0.3866(9) 0.7399(4) 0.0750(17) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 Ti1 N2 159.3(2) 2 .
N2 Ti1 N1 99.54(13) 2 .
N2 Ti1 N1 64.95(13) . .
N2 Ti1 N1 64.95(13) 2 2
N2 Ti1 N1 99.54(13) . 2
N1 Ti1 N1 88.40(18) . 2
N2 Ti1 Cl1 99.40(11) 2 2
N2 Ti1 Cl1 94.38(12) . 2
N1 Ti1 Cl1 158.94(9) . 2
N1 Ti1 Cl1 91.32(10) 2 2
N2 Ti1 Cl1 94.39(12) 2 .
N2 Ti1 Cl1 99.40(11) . .
N1 Ti1 Cl1 91.32(10) . .
N1 Ti1 Cl1 158.94(9) 2 .
Cl1 Ti1 Cl1 96.35(11) 2 .
N2 Ti1 C1 32.78(13) 2 2
N2 Ti1 C1 131.67(15) . 2
N1 Ti1 C1 98.16(13) . 2
N1 Ti1 C1 32.51(12) 2 2
Cl1 Ti1 C1 92.79(11) 2 2
Cl1 Ti1 C1 127.14(11) . 2
N2 Ti1 C1 131.67(15) 2 .
N2 Ti1 C1 32.79(13) . .
N1 Ti1 C1 32.51(12) . .
N1 Ti1 C1 98.16(13) 2 .
Cl1 Ti1 C1 127.14(11) 2 .
Cl1 Ti1 C1 92.79(11) . .
C1 Ti1 C1 121.43(19) 2 .
N1 Si1 C2 113.0(2) . .
N1 Si1 C4 108.6(2) . .
C2 Si1 C4 109.3(3) . .
N1 Si1 C3 105.5(2) . .
C2 Si1 C3 107.5(3) . .
C4 Si1 C3 112.9(3) . .
N2 Si2 C6 108.2(2) . .
N2 Si2 C7 108.1(2) . .
C6 Si2 C7 112.1(3) . .
N2 Si2 C5 114.3(2) . .
C6 Si2 C5 108.6(3) . .
C7 Si2 C5 105.7(3) . .
C1 N1 Si1 130.7(3) . .
C1 N1 Ti1 89.1(3) . .
Si1 N1 Ti1 139.12(17) . .
C1 N2 Si2 131.4(3) . .
C1 N2 Ti1 90.3(2) . .
Si2 N2 Ti1 134.1(2) . .
N1 C1 N2 114.4(3) . .
N1 C1 C8 122.7(4) . .
N2 C1 C8 122.9(3) . .
N1 C1 Ti1 58.4(2) . .
N2 C1 Ti1 56.9(2) . .
C8 C1 Ti1 169.6(3) . .
Si1 C2 H2A 109.5 . .
Si1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
Si1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
Si1 C3 H3A 109.5 . .
Si1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
Si1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
Si1 C4 H4A 109.5 . .
Si1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
Si1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
Si2 C5 H5A 109.5 . .
Si2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
Si2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
Si2 C6 H6A 109.5 . .
Si2 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
Si2 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
Si2 C7 H7A 109.5 . .
Si2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
Si2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C9 C8 C13 119.4(4) . .
C9 C8 C1 121.2(4) . .
C13 C8 C1 119.4(4) . .
C10 C9 C8 120.0(5) . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C9 C10 C11 120.3(5) . .
C9 C10 H10 119.9 . .
C11 C10 H10 119.9 . .
C12 C11 C10 120.1(4) . .
C12 C11 C14 121.6(5) . .
C10 C11 C14 118.3(5) . .
C11 C12 C13 119.5(5) . .
C11 C12 H12 120.2 . .
C13 C12 H12 120.2 . .
C8 C13 C12 120.6(4) . .
C8 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
F2A C14 F1A 116(3) . .
F2A C14 F3A 113(4) . .
F1A C14 F3A 97.8(19) . .
F3 C14 F2 105.5(12) . .
F3 C14 F1 106.5(11) . .
F2 C14 F1 99.9(13) . .
F2A C14 C11 109.0(15) . .
F3 C14 C11 116.2(8) . .
F1A C14 C11 109.9(11) . .
F3A C14 C11 110.6(14) . .
F2 C14 C11 114.2(7) . .
F1 C14 C11 113.0(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 N2 2.066(3) 2
Ti1 N2 2.066(3) .
Ti1 N1 2.100(3) .
Ti1 N1 2.100(3) 2
Ti1 Cl1 2.2774(18) 2
Ti1 Cl1 2.2774(18) .
Ti1 C1 2.466(4) 2
Ti1 C1 2.466(4) .
Si1 N1 1.765(4) .
Si1 C2 1.843(5) .
Si1 C4 1.841(6) .
Si1 C3 1.855(5) .
Si2 N2 1.768(4) .
Si2 C6 1.839(6) .
Si2 C7 1.840(7) .
Si2 C5 1.850(6) .
F1 C14 1.348(15) .
F2 C14 1.336(14) .
F3 C14 1.248(13) .
F1A C14 1.30(2) .
F2A C14 1.19(3) .
F3A C14 1.34(2) .
N1 C1 1.326(5) .
N2 C1 1.335(5) .
C1 C8 1.494(5) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C2 H2C 0.9700 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C3 H3C 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C4 H4C 0.9700 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C5 H5C 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C6 H6C 0.9700 .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 H7C 0.9700 .
C8 C9 1.385(6) .
C8 C13 1.379(6) .
C9 C10 1.377(6) .
C9 H9 0.9400 .
C10 C11 1.384(7) .
C10 H10 0.9400 .
C11 C12 1.375(6) .
C11 C14 1.491(7) .
C12 C13 1.387(6) .
C12 H12 0.9400 .
C13 H13 0.9400 .
