#------------------------------------------------------------------------------
#$Date: 2016-10-14 09:19:16 +0300 (Fri, 14 Oct 2016) $
#$Revision: 187336 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/68/7226801.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_7226801
loop_
_publ_author_name
'Kim, Hyejin'
'Choi, Sung Ho'
'Ahn, Duseong'
'Kim, Yoseph'
'Ryu, Ji Yeon'
'Lee, Junseong'
'Kim, Youngjo'
_publ_section_title
;
 Facile synthesis of a dimeric titanium(iv) complex with terminal
 TiO moieties and its application as a catalyst for the
 cycloaddition reaction of CO2to epoxides
;
_journal_issue                   100
_journal_name_full               'RSC Adv.'
_journal_page_first              97800
_journal_paper_doi               10.1039/C6RA23255H
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'C13 H22 N2 O2'
_chemical_formula_weight         238.33
_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
_audit_update_record
;
2016-08-06 deposited with the CCDC.
2016-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.498(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9760(3)
_cell_length_b                   9.0107(2)
_cell_length_c                   12.2487(3)
_cell_measurement_reflns_used    2798
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.79
_cell_measurement_theta_min      2.77
_cell_volume                     1398.22(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7785
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9924
_exptl_absorpt_correction_T_min  0.9849
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       0.0019(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0373
_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)+(0.0443P)²+0.4397P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                1970
_reflns_number_total             2464
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra23255h2.cif
_cod_data_source_block           kyj41-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7226801
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
N2 N 0.22097(9) 0.08149(13) 0.12068(9) 0.0220(3) Uani 1 1 d .
N1 N 0.17086(9) -0.16295(13) 0.09169(9) 0.0204(3) Uani 1 1 d .
C10 C 0.20443(11) 0.22833(16) 0.16327(12) 0.0242(3) Uani 1 1 d .
H10A H 0.1906 0.2189 0.2394 0.029 Uiso 1 1 calc R
H10B H 0.1416 0.2742 0.1147 0.029 Uiso 1 1 calc R
C6 C 0.27837(10) -0.19811(16) 0.07818(11) 0.0204(3) Uani 1 1 d .
H6A H 0.2924 -0.3044 0.0956 0.024 Uiso 1 1 calc R
H6B H 0.3294 -0.1398 0.1335 0.024 Uiso 1 1 calc R
C2 C 0.00297(11) -0.25376(19) 0.10903(13) 0.0321(4) Uani 1 1 d .
H2 H -0.0465 -0.3327 0.1024 0.039 Uiso 1 1 calc R
C7 C 0.29834(11) -0.16695(15) -0.03847(11) 0.0213(3) Uani 1 1 d .
C1 C 0.09917(11) -0.27524(17) 0.08596(12) 0.0260(3) Uani 1 1 d .
H1 H 0.1175 -0.3716 0.0651 0.031 Uiso 1 1 calc R
C11 C 0.29997(11) 0.32839(16) 0.16741(12) 0.0245(3) Uani 1 1 d .
C3 C -0.02208(12) -0.11109(19) 0.14318(13) 0.0321(4) Uani 1 1 d .
H3 H -0.0890 -0.0938 0.1605 0.039 Uiso 1 1 calc R
C9 C 0.41292(12) -0.20419(19) -0.03765(13) 0.0341(4) Uani 1 1 d .
H9A H 0.4274 -0.1834 -0.1114 0.051 Uiso 1 1 calc R
H9B H 0.4257 -0.3095 -0.0199 0.051 Uiso 1 1 calc R
H9C H 0.4594 -0.1436 0.0189 0.051 Uiso 1 1 calc R
C8 C 0.22425(13) -0.25647(17) -0.12728(12) 0.0313(4) Uani 1 1 d .
H8A H 0.1510 -0.2330 -0.1251 0.047 Uiso 1 1 calc R
H8B H 0.2370 -0.3626 -0.1129 0.047 Uiso 1 1 calc R
H8C H 0.2369 -0.2316 -0.2012 0.047 Uiso 1 1 calc R
C4 C 0.04827(11) 0.00112(17) 0.15146(12) 0.0270(4) Uani 1 1 d .
H4 H 0.0307 0.0953 0.1772 0.032 Uiso 1 1 calc R
C12 C 0.39729(12) 0.26654(18) 0.24563(13) 0.0322(4) Uani 1 1 d .
H12A H 0.4569 0.3340 0.2478 0.048 Uiso 1 1 calc R
H12B H 0.4141 0.1690 0.2187 0.048 Uiso 1 1 calc R
H12C H 0.3837 0.2566 0.3209 0.048 Uiso 1 1 calc R
C13 C 0.32011(13) 0.35393(17) 0.05112(12) 0.0311(4) Uani 1 1 d .
H13A H 0.2560 0.3930 0.0021 0.047 Uiso 1 1 calc R
H13B H 0.3396 0.2598 0.0209 0.047 Uiso 1 1 calc R
H13C H 0.3777 0.4255 0.0554 0.047 Uiso 1 1 calc R
O1 O 0.28198(8) -0.01300(11) -0.06610(8) 0.0265(3) Uani 1 1 d .
H1A H 0.2687 0.0330 -0.0111 0.040 Uiso 1 1 calc R
O2 O 0.27426(9) 0.47162(11) 0.20504(8) 0.0321(3) Uani 1 1 d .
H2A H 0.2782 0.4691 0.2744 0.048 Uiso 1 1 calc R
C5 C 0.14932(11) -0.01820(15) 0.12231(11) 0.0211(3) 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
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
C5 N2 C10 117.56(11)
C1 N1 C5 122.00(12)
C1 N1 C6 119.04(12)
C5 N1 C6 118.57(11)
N2 C10 C11 111.57(11)
N1 C6 C7 114.85(11)
C1 C2 C3 118.33(14)
O1 C7 C8 107.86(11)
O1 C7 C9 108.03(12)
C8 C7 C9 110.72(12)
O1 C7 C6 110.57(11)
C8 C7 C6 111.23(12)
C9 C7 C6 108.39(11)
C2 C1 N1 122.17(14)
O2 C11 C12 110.34(12)
O2 C11 C13 105.31(11)
C12 C11 C13 111.04(12)
O2 C11 C10 107.39(11)
C12 C11 C10 111.32(12)
C13 C11 C10 111.20(12)
C4 C3 C2 120.57(14)
C3 C4 C5 121.78(14)
N2 C5 N1 117.10(12)
N2 C5 C4 127.87(13)
N1 C5 C4 115.04(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N2 C5 1.2960(18)
N2 C10 1.4551(17)
N1 C1 1.3660(18)
N1 C5 1.4019(18)
N1 C6 1.4744(17)
C10 C11 1.525(2)
C6 C7 1.5323(18)
C2 C1 1.352(2)
C2 C3 1.411(2)
C7 O1 1.4327(16)
C7 C8 1.518(2)
C7 C9 1.522(2)
C11 O2 1.4339(17)
C11 C12 1.516(2)
C11 C13 1.5203(19)
C3 C4 1.351(2)
C4 C5 1.4422(19)
