#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:17:58 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178713 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/24/4082426.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_4082426
loop_
_publ_author_name
'Elkin, Tatyana'
'Botoshansky, Mark'
'Waymouth, Robert M.'
'Eisen, Moris S.'
_publ_section_title
;
 Titanium Bis(amidinates) Bearing Electron Donating Pendant Arms as
 Catalysts for Stereospecific Polymerization of Propylene
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              840
_journal_paper_doi               10.1021/om401165g
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C18 H16 N2 O'
_chemical_formula_weight         276.33
_chemical_name_common            'Moris-318 (Tatiana)'
_chemical_name_systematic
; 
 ? 
;
_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'
_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                 94.598(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4405(9)
_cell_length_b                   15.9721(14)
_cell_length_c                   8.7667(8)
_cell_measurement_reflns_used    7155
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.33
_cell_volume                     1457.2(2)
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'Mercury 3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX2 DUO'
_diffrn_measurement_method       'ω 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  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13144
_diffrn_reflns_theta_full        25.75
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_min         1.96
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.035(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0743P)²+0.7838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1417
_reflns_number_gt                2207
_reflns_number_total             2775
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om401165g_si_003.cif
_cod_data_source_block           Moris-318
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4082426
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
N1 N 0.41323(15) 0.76297(10) 0.15866(18) 0.0478(4) Uani 1 1 d .
H1 H 0.4019 0.7809 0.2491 0.057 Uiso 0.50 1 calc PR
N2 N 0.36738(13) 0.66023(9) -0.02162(17) 0.0383(4) Uani 1 1 d .
H2 H 0.4200 0.6841 -0.0785 0.046 Uiso 0.50 1 calc PR
C1 C 0.35197(15) 0.69187(11) 0.11026(19) 0.0344(4) Uani 1 1 d .
C2 C 0.27110(15) 0.65647(11) 0.22777(18) 0.0341(4) Uani 1 1 d .
C3 C 0.17548(17) 0.70491(12) 0.2847(2) 0.0437(5) Uani 1 1 d .
H3 H 0.1598 0.7586 0.2464 0.052 Uiso 1 1 calc R
C4 C 0.1036(2) 0.67416(15) 0.3973(2) 0.0559(6) Uani 1 1 d .
H4 H 0.0384 0.7067 0.4332 0.067 Uiso 1 1 calc R
C5 C 0.1279(2) 0.59558(15) 0.4569(2) 0.0578(6) Uani 1 1 d .
H5 H 0.0804 0.5753 0.5343 0.069 Uiso 1 1 calc R
C6 C 0.2227(2) 0.54695(14) 0.4017(2) 0.0547(5) Uani 1 1 d .
H6 H 0.2392 0.4938 0.4418 0.066 Uiso 1 1 calc R
C7 C 0.29337(19) 0.57695(12) 0.2868(2) 0.0440(5) Uani 1 1 d .
H7 H 0.3564 0.5435 0.2488 0.053 Uiso 1 1 calc R
C8 C 0.30170(16) 0.58793(11) -0.07712(19) 0.0359(4) Uani 1 1 d .
C9 C 0.16867(17) 0.57783(12) -0.0846(2) 0.0418(4) Uani 1 1 d .
H9 H 0.1178 0.6190 -0.0448 0.050 Uiso 1 1 calc R
C10 C 0.11193(19) 0.50707(13) -0.1509(2) 0.0493(5) Uani 1 1 d .
H10 H 0.0231 0.5014 -0.1557 0.059 Uiso 1 1 calc R
C11 C 0.1845(2) 0.44517(14) -0.2097(2) 0.0559(6) Uani 1 1 d .
H11 H 0.1456 0.3976 -0.2534 0.067 Uiso 1 1 calc R
C12 C 0.3162(2) 0.45450(14) -0.2030(3) 0.0593(6) Uani 1 1 d .
H12 H 0.3664 0.4126 -0.2414 0.071 Uiso 1 1 calc R
C13 C 0.37393(19) 0.52543(13) -0.1401(2) 0.0478(5) Uani 1 1 d .
H13 H 0.4625 0.5316 -0.1397 0.057 Uiso 1 1 calc R
C14 C 0.4971(2) 0.81085(15) 0.0662(2) 0.0615(6) Uani 1 1 d .
H14A H 0.4619 0.8667 0.0505 0.074 Uiso 1 1 calc R
H14B H 0.4983 0.7844 -0.0333 0.074 Uiso 1 1 calc R
C15 C 0.63087(18) 0.81789(11) 0.1356(2) 0.0416(4) Uani 1 1 d .
O1 O 0.64872(13) 0.86519(9) 0.26335(16) 0.0537(4) Uani 1 1 d .
C16 C 0.7767(2) 0.86586(17) 0.3052(3) 0.0659(7) Uani 1 1 d .
H16 H 0.8147 0.8934 0.3907 0.079 Uiso 1 1 calc R
C17 C 0.8383(2) 0.82322(19) 0.2102(4) 0.0771(8) Uani 1 1 d .
H17 H 0.9266 0.8149 0.2140 0.093 Uiso 1 1 calc R
C18 C 0.7454(3) 0.79157(17) 0.0991(3) 0.0760(8) Uani 1 1 d .
H18 H 0.7613 0.7583 0.0156 0.091 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C1 N1 C14 123.76(16)
C1 N1 H1 118.1
C14 N1 H1 118.1
C1 N2 C8 122.74(15)
C1 N2 H2 118.6
C8 N2 H2 118.6
N2 C1 N1 121.46(16)
N2 C1 C2 126.19(15)
N1 C1 C2 112.33(15)
C7 C2 C3 118.80(17)
C7 C2 C1 121.18(16)
C3 C2 C1 119.97(16)
C4 C3 C2 120.53(19)
C4 C3 H3 119.7
C2 C3 H3 119.7
C5 C4 C3 120.2(2)
C5 C4 H4 119.9
C3 C4 H4 119.9
C4 C5 C6 119.84(19)
C4 C5 H5 120.1
C6 C5 H5 120.1
C5 C6 C7 120.1(2)
C5 C6 H6 119.9
C7 C6 H6 119.9
C6 C7 C2 120.48(19)
C6 C7 H7 119.8
C2 C7 H7 119.8
C13 C8 C9 117.88(16)
C13 C8 N2 117.42(15)
C9 C8 N2 124.48(16)
C10 C9 C8 120.41(18)
C10 C9 H9 119.8
C8 C9 H9 119.8
C11 C10 C9 121.08(18)
C11 C10 H10 119.5
C9 C10 H10 119.5
C10 C11 C12 119.04(19)
C10 C11 H11 120.5
C12 C11 H11 120.5
C13 C12 C11 120.5(2)
C13 C12 H12 119.7
C11 C12 H12 119.7
C12 C13 C8 121.00(18)
C12 C13 H13 119.5
C8 C13 H13 119.5
N1 C14 C15 113.61(16)
N1 C14 H14A 108.8
C15 C14 H14A 108.8
N1 C14 H14B 108.8
C15 C14 H14B 108.8
H14A C14 H14B 107.7
C18 C15 O1 107.99(19)
C18 C15 C14 135.5(2)
O1 C15 C14 116.43(18)
C15 O1 C16 107.20(17)
C17 C16 O1 110.7(2)
C17 C16 H16 124.7
O1 C16 H16 124.7
C16 C17 C18 106.5(2)
C16 C17 H17 126.7
C18 C17 H17 126.7
C15 C18 C17 107.6(2)
C15 C18 H18 126.2
C17 C18 H18 126.2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C1 1.355(2)
N1 C14 1.457(2)
N1 H1 0.8600
N2 C1 1.284(2)
N2 C8 1.410(2)
N2 H2 0.8600
C1 C2 1.494(2)
C2 C7 1.384(3)
C2 C3 1.387(2)
C3 C4 1.378(3)
C3 H3 0.9300
C4 C5 1.375(3)
C4 H4 0.9300
C5 C6 1.376(3)
C5 H5 0.9300
C6 C7 1.381(3)
C6 H6 0.9300
C7 H7 0.9300
C8 C13 1.391(3)
C8 C9 1.395(2)
C9 C10 1.382(3)
C9 H9 0.9300
C10 C11 1.371(3)
C10 H10 0.9300
C11 C12 1.379(3)
C11 H11 0.9300
C12 C13 1.378(3)
C12 H12 0.9300
C13 H13 0.9300
C14 C15 1.482(3)
C14 H14A 0.9700
C14 H14B 0.9700
C15 C18 1.330(3)
C15 O1 1.352(2)
O1 C16 1.357(3)
C16 C17 1.287(4)
C16 H16 0.9300
C17 C18 1.412(4)
C17 H17 0.9300
C18 H18 0.9300
