#------------------------------------------------------------------------------
#$Date: 2016-03-21 11:04:52 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178679 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/90/4079060.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_4079060
loop_
_publ_author_name
'Park, Bo Keun'
'Kim, Hyo-Suk'
'Shin, Su Jung'
'Min, Jae Ki'
'Lee, Kang Mun'
'Do, Youngkyu'
'Kim, Chang Gyoun'
'Chung, Taek-Mo'
_publ_section_title
;
 Synthesis and Characterization of Novel Volatile Imido-Aminoalkoxide
 Tantalum Compounds
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              8109
_journal_paper_doi               10.1021/om300436p
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         C16H37ClN3O2Ta
_chemical_formula_sum            'C16 H37 Cl N3 O2 Ta'
_chemical_formula_weight         519.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.849(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.842(5)
_cell_length_b                   13.605(6)
_cell_length_c                   16.718(8)
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      31.31
_cell_measurement_theta_min      2.32
_cell_volume                     2230.5(18)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker APEX II'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      230(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_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  0.1136
_diffrn_reflns_av_sigmaI/netI    0.1308
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17427
_diffrn_reflns_theta_full        31.31
_diffrn_reflns_theta_max         31.31
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    5.059
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.5
_refine_diff_density_max         2.856
_refine_diff_density_min         -2.899
_refine_diff_density_rms         0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         6913
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0715
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0878P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1782
_refine_ls_wR_factor_ref         0.2133
_reflns_number_gt                4089
_reflns_number_total             6913
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300436p_si_002.cif
_cod_data_source_block           bbg08-1
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4079060
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Ta Ta 0.08127(4) 0.17899(3) 0.23577(2) 0.04141(15) Uani 1 1 d .
O1 O 0.1577(7) 0.1082(5) 0.3294(4) 0.0477(15) Uani 1 1 d .
O2 O 0.0098(7) 0.0766(5) 0.1631(4) 0.0493(16) Uani 1 1 d .
N1 N 0.1559(11) 0.2972(7) 0.3362(5) 0.057(2) Uani 1 1 d .
N2 N -0.1367(9) 0.1049(8) 0.2881(6) 0.061(2) Uani 1 1 d .
N3 N 0.2221(9) 0.2099(6) 0.1813(5) 0.0476(18) Uani 1 1 d .
Cl Cl -0.0758(5) 0.3076(3) 0.1934(3) 0.0857(11) Uani 1 1 d .
C1 C 0.2646(11) 0.1380(10) 0.3847(6) 0.056(3) Uani 1 1 d .
C2 C 0.2806(13) 0.2501(10) 0.3735(7) 0.071(4) Uani 1 1 d .
H2A H 0.3043 0.2801 0.4255 0.085 Uiso 1 1 calc R
H2B H 0.3550 0.2622 0.3403 0.085 Uiso 1 1 calc R
C3 C 0.3938(13) 0.0877(13) 0.3677(10) 0.089(4) Uani 1 1 d .
H3A H 0.3817 0.0178 0.3708 0.133 Uiso 1 1 calc R
H3B H 0.4659 0.1078 0.4065 0.133 Uiso 1 1 calc R
H3C H 0.4167 0.1051 0.3149 0.133 Uiso 1 1 calc R
C4 C 0.2295(15) 0.1114(15) 0.4698(7) 0.087(4) Uani 1 1 d .
H4A H 0.1459 0.1431 0.4807 0.130 Uiso 1 1 calc R
H4B H 0.3016 0.1329 0.5081 0.130 Uiso 1 1 calc R
H4C H 0.2191 0.0414 0.4739 0.130 Uiso 1 1 calc R
C5 C 0.0559(17) 0.3115(12) 0.3949(9) 0.087(5) Uani 1 1 d .
H5A H 0.0917 0.3565 0.4356 0.130 Uiso 1 1 calc R
H5B H 0.0370 0.2496 0.4191 0.130 Uiso 1 1 calc R
H5C H -0.0266 0.3378 0.3685 0.130 Uiso 1 1 calc R
C6 C 0.188(2) 0.3923(11) 0.3064(9) 0.094(5) Uani 1 1 d .
H6A H 0.1078 0.4205 0.2787 0.141 Uiso 1 1 calc R
H6B H 0.2579 0.3862 0.2700 0.141 Uiso 1 1 calc R
H6C H 0.2196 0.4339 0.3504 0.141 Uiso 1 1 calc R
C7 C -0.1216(10) 0.0341(8) 0.1490(6) 0.051(2) Uani 1 1 d .
C8 C -0.2116(11) 0.0755(10) 0.2116(8) 0.068(3) Uani 1 1 d .
H8A H -0.2604 0.1322 0.1887 0.081 Uiso 1 1 calc R
H8B H -0.2787 0.0262 0.2227 0.081 Uiso 1 1 calc R
C9 C -0.1042(15) -0.0732(10) 0.1493(10) 0.081(4) Uani 1 1 d .
H9A H -0.0487 -0.0919 0.1072 0.122 Uiso 1 1 calc R
H9B H -0.1918 -0.1043 0.1407 0.122 Uiso 1 1 calc R
H9C H -0.0607 -0.0937 0.2001 0.122 Uiso 1 1 calc R
C10 C -0.1777(16) 0.0663(12) 0.0655(8) 0.083(4) Uani 1 1 d .
H10A H -0.1718 0.1366 0.0613 0.125 Uiso 1 1 calc R
H10B H -0.2713 0.0464 0.0564 0.125 Uiso 1 1 calc R
H10C H -0.1255 0.0364 0.0261 0.125 Uiso 1 1 calc R
C11 C -0.2305(17) 0.1751(15) 0.3279(12) 0.113(8) Uani 1 1 d .
H11A H -0.2929 0.2048 0.2877 0.170 Uiso 1 1 calc R
H11B H -0.1771 0.2254 0.3560 0.170 Uiso 1 1 calc R
H11C H -0.2808 0.1395 0.3653 0.170 Uiso 1 1 calc R
C12 C -0.1018(16) 0.0181(13) 0.3382(9) 0.097(6) Uani 1 1 d .
H12A H -0.1840 -0.0142 0.3510 0.145 Uiso 1 1 calc R
H12B H -0.0508 0.0383 0.3869 0.145 Uiso 1 1 calc R
H12C H -0.0479 -0.0264 0.3095 0.145 Uiso 1 1 calc R
C13 C 0.3113(13) 0.2259(9) 0.1203(6) 0.060(3) Uani 1 1 d .
C14 C 0.463(3) 0.231(2) 0.1553(18) 0.159(9) Uani 1 1 d U
H14A H 0.4688 0.2614 0.2072 0.238 Uiso 1 1 calc R
H14B H 0.5152 0.2684 0.1199 0.238 Uiso 1 1 calc R
H14C H 0.5000 0.1654 0.1602 0.238 Uiso 1 1 calc R
C15 C 0.294(3) 0.3276(15) 0.0867(17) 0.135(8) Uani 1 1 d U
H15A H 0.2053 0.3331 0.0578 0.203 Uiso 1 1 calc R
H15B H 0.3628 0.3404 0.0510 0.203 Uiso 1 1 calc R
H15C H 0.3010 0.3745 0.1298 0.203 Uiso 1 1 calc R
C16 C 0.304(3) 0.150(2) 0.0570(16) 0.148(8) Uani 1 1 d U
H16A H 0.3538 0.0927 0.0765 0.222 Uiso 1 1 calc R
H16B H 0.3442 0.1749 0.0106 0.222 Uiso 1 1 calc R
H16C H 0.2110 0.1327 0.0428 0.222 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -0.7052 6.5227 '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
N3 Ta O1 105.4(3)
N3 Ta O2 96.1(3)
O1 Ta O2 104.2(3)
N3 Ta N1 89.6(4)
O1 Ta N1 72.1(3)
O2 Ta N1 173.8(3)
N3 Ta Cl 100.8(3)
O1 Ta Cl 142.9(2)
O2 Ta Cl 98.5(2)
N1 Ta Cl 82.5(3)
N3 Ta N2 166.5(3)
O1 Ta N2 79.0(3)
O2 Ta N2 70.4(3)
N1 Ta N2 103.8(3)
Cl Ta N2 81.5(3)
C1 O1 Ta 127.5(7)
C7 O2 Ta 132.4(6)
C6 N1 C5 107.1(12)
C6 N1 C2 109.9(11)
C5 N1 C2 110.9(10)
C6 N1 Ta 115.3(7)
C5 N1 Ta 112.1(8)
C2 N1 Ta 101.5(6)
C12 N2 C8 110.6(10)
C12 N2 C11 112.1(13)
C8 N2 C11 105.8(11)
C12 N2 Ta 110.2(8)
C8 N2 Ta 100.4(7)
C11 N2 Ta 117.0(9)
C13 N3 Ta 164.8(7)
O1 C1 C3 110.2(10)
O1 C1 C4 109.1(9)
C3 C1 C4 109.3(12)
O1 C1 C2 106.5(9)
C3 C1 C2 109.4(10)
C4 C1 C2 112.2(11)
N1 C2 C1 113.0(9)
O2 C7 C9 107.4(9)
O2 C7 C10 106.9(10)
C9 C7 C10 108.8(11)
O2 C7 C8 107.9(8)
C9 C7 C8 115.9(11)
C10 C7 C8 109.5(10)
N2 C8 C7 114.5(9)
N3 C13 C16 114.4(14)
N3 C13 C14 111.7(13)
C16 C13 C14 106.4(18)
N3 C13 C15 110.6(15)
C16 C13 C15 112.4(17)
C14 C13 C15 100.4(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ta N3 1.772(8)
Ta O1 1.936(6)
Ta O2 1.941(6)
Ta N1 2.395(8)
Ta Cl 2.402(3)
Ta N2 2.588(9)
O1 C1 1.401(12)
O2 C7 1.418(11)
N1 C6 1.430(17)
N1 C5 1.461(16)
N1 C2 1.475(17)
N2 C12 1.471(18)
N2 C8 1.477(15)
N2 C11 1.521(17)
N3 C13 1.418(13)
C1 C3 1.492(17)
C1 C4 1.536(15)
C1 C2 1.55(2)
C7 C9 1.471(17)
C7 C10 1.522(16)
C7 C8 1.533(16)
C13 C16 1.48(3)
C13 C14 1.56(3)
C13 C15 1.50(2)
