#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/60/2206067.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2206067
loop_
_publ_author_name
'Amini, Mostafa M.'
'Tamizkar, Tayebeh'
'Mirzaee, Mehdi'
'Ng, Seik Weng'
_publ_section_title
;
 Oxotris(quinolin-8-olato-κ²O,N)tantalum(V) dichloromethane
 disolvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1053
_journal_page_last               m1054
_journal_paper_doi               10.1107/S1600536805013747
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ta (C9 H6 N O)3 O], 2C H2 Cl2'
_chemical_formula_moiety         'C27 H18 N3 O4 Ta, 2C H2 Cl2'
_chemical_formula_sum            'C29 H22 Cl4 N3 O4 Ta'
_chemical_formula_weight         799.25
_chemical_name_systematic
;
Oxotris(quinolin-8-olato-κ²O,N)tantalum(V) dichloromethane disolvate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4473(5)
_cell_length_b                   17.4957(7)
_cell_length_c                   12.8805(5)
_cell_measurement_reflns_used    8025
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      2.6
_cell_volume                     2805.04(19)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
;
atomic coordinates taken from the isostructural Nb analog
;
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Siemens P4/CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'medium-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_av_sigmaI/netI    0.024
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21960
_diffrn_reflns_theta_full        26.5
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_min         2.3
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.342
_exptl_absorpt_correction_T_max  0.376
_exptl_absorpt_correction_T_min  0.189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.78
_refine_diff_density_min         -2.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.028
_refine_ls_R_factor_gt           0.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0405P)²+4.9159P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.061
_refine_ls_wR_factor_ref         0.064
_reflns_number_gt                2718
_reflns_number_total             2975
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj6082.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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        2805.0(2)
_cod_database_code               2206067
_cod_database_fobs_code          2206067
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Ta1 0.127955(12) 0.2500 0.016576(12) 0.00793(8) Uani d S 1 Ta
Cl1 0.52844(8) 0.40631(5) -0.07483(7) 0.0319(2) Uani d . 1 Cl
Cl2 0.44429(8) 0.36744(5) 0.12880(7) 0.0348(2) Uani d . 1 Cl
O1 0.2580(2) 0.2500 -0.0345(2) 0.0132(6) Uani d S 1 O
O2 0.13971(16) 0.31858(11) 0.14374(16) 0.0127(4) Uani d . 1 O
O3 0.0460(2) 0.2500 -0.1213(2) 0.0106(6) Uani d S 1 O
N1 0.1134(2) 0.37760(15) -0.0365(2) 0.0108(5) Uani d . 1 N
N2 -0.0568(3) 0.2500 0.0563(3) 0.0089(6) Uani d S 1 N
C1 0.0978(2) 0.40495(17) -0.1306(2) 0.0136(6) Uani d . 1 C
H1 0.0822 0.3703 -0.1854 0.016 Uiso calc R 1 H
C2 0.1034(3) 0.48414(17) -0.1531(3) 0.0170(6) Uani d . 1 C
H2 0.0908 0.5019 -0.2217 0.020 Uiso calc R 1 H
C3 0.1269(2) 0.53462(18) -0.0758(3) 0.0169(7) Uani d . 1 C
H3 0.1320 0.5877 -0.0906 0.020 Uiso calc R 1 H
C4 0.1437(3) 0.50789(19) 0.0262(3) 0.0143(7) Uani d . 1 C
C5 0.1647(2) 0.55368(17) 0.1143(3) 0.0183(6) Uani d . 1 C
H5 0.1722 0.6075 0.1071 0.022 Uiso calc R 1 H
C6 0.1740(2) 0.52043(17) 0.2097(3) 0.0180(6) Uani d . 1 C
H6 0.1864 0.5521 0.2683 0.022 Uiso calc R 1 H
C7 0.1660(2) 0.44035(17) 0.2245(2) 0.0160(6) Uani d . 1 C
H7 0.1731 0.4188 0.2919 0.019 Uiso calc R 1 H
C8 0.1480(2) 0.39465(16) 0.1402(2) 0.0122(6) Uani d . 1 C
C9 0.1351(2) 0.42851(17) 0.0418(3) 0.0115(6) Uani d . 1 C
C10 -0.1052(4) 0.2500 0.1478(4) 0.0150(8) Uani d S 1 C
H10 -0.0624 0.2500 0.2089 0.018 Uiso calc SR 1 H
C11 -0.2180(4) 0.2500 0.1580(4) 0.0171(9) Uani d S 1 C
H11 -0.2501 0.2500 0.2249 0.021 Uiso calc SR 1 H
C12 -0.2802(4) 0.2500 0.0715(4) 0.0179(9) Uani d S 1 C
H12 -0.3562 0.2500 0.0779 0.021 Uiso calc SR 1 H
C13 -0.2324(4) 0.2500 -0.0281(3) 0.0126(8) Uani d S 1 C
C14 -0.2879(3) 0.2500 -0.1241(4) 0.0157(9) Uani d S 1 C
H14 -0.3642 0.2500 -0.1251 0.019 Uiso calc SR 1 H
C15 -0.2316(3) 0.2500 -0.2152(3) 0.0151(8) Uani d S 1 C
H15 -0.2701 0.2500 -0.2789 0.018 Uiso calc SR 1 H
C16 -0.1179(3) 0.2500 -0.2181(4) 0.0127(8) Uani d S 1 C
H16 -0.0812 0.2500 -0.2827 0.015 Uiso calc SR 1 H
C17 -0.0610(3) 0.2500 -0.1260(3) 0.0096(8) Uani d S 1 C
C18 -0.1187(3) 0.2500 -0.0315(3) 0.0096(8) Uani d S 1 C
C19 0.4116(3) 0.3939(2) 0.0011(3) 0.0233(7) Uani d . 1 C
H19A 0.3701 0.4422 0.0021 0.028 Uiso calc R 1 H
H19B 0.3659 0.3539 -0.0306 0.028 Uiso calc R 1 H
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Ta1 O2 . . 103.70(10) yes
O1 Ta1 O2 . 8_565 103.70(10) no
O1 Ta1 O3 . . 97.80(10) yes
O1 Ta1 N1 . . 87.80(10) no
O1 Ta1 N1 . 8_565 87.80(10) no
O1 Ta1 N2 . . 170.40(10) yes
O2 Ta1 O2 . 8_565 72.20(10) yes
O2 Ta1 O3 . . 137.20(10) yes
O2 Ta1 N1 . 8_565 143.40(10) yes
O2 Ta1 N1 . . 71.20(10) yes
O2 Ta1 N2 . . 84.00(10) yes
O2 Ta1 O3 8_565 . 137.20(10) no
O2 Ta1 N1 8_565 8_565 71.20(10) no
O2 Ta1 N1 8_565 . 143.40(10) no
O2 Ta1 N2 8_565 . 84.00(10) no
O3 Ta1 N1 . . 73.10(10) yes
O3 Ta1 N1 . 8_565 73.10(10) no
O3 Ta1 N2 . . 72.70(10) yes
N1 Ta1 N1 8_565 . 144.90(10) yes
N1 Ta1 N2 . . 89.30(10) yes
N1 Ta1 N2 8_565 . 89.30(10) no
C8 O2 Ta1 . . 124.5(2) no
C17 O3 Ta1 . . 122.5(3) no
C1 N1 C9 . . 118.0(3) no
C1 N1 Ta1 . . 128.8(2) no
C9 N1 Ta1 . . 112.9(2) no
C10 N2 C18 . . 118.6(4) no
C10 N2 Ta1 . . 129.7(3) no
C18 N2 Ta1 . . 111.7(3) no
N1 C1 C2 . . 122.4(3) no
N1 C1 H1 . . 118.8 no
C2 C1 H1 . . 118.8 no
C3 C2 C1 . . 119.7(3) no
C3 C2 H2 . . 120.2 no
C1 C2 H2 . . 120.2 no
C2 C3 C4 . . 119.8(3) no
C2 C3 H3 . . 120.1 no
C4 C3 H3 . . 120.1 no
C9 C4 C5 . . 117.4(3) no
C9 C4 C3 . . 116.6(3) no
C5 C4 C3 . . 126.0(3) no
C6 C5 C4 . . 119.8(3) no
C6 C5 H5 . . 120.1 no
C4 C5 H5 . . 120.1 no
C5 C6 C7 . . 122.5(3) no
C5 C6 H6 . . 118.8 no
C7 C6 H6 . . 118.8 no
C8 C7 C6 . . 118.8(3) no
C8 C7 H7 . . 120.6 no
C6 C7 H7 . . 120.6 no
O2 C8 C7 . . 124.7(3) no
O2 C8 C9 . . 116.1(3) no
C7 C8 C9 . . 119.2(3) no
N1 C9 C4 . . 123.5(3) no
N1 C9 C8 . . 114.2(3) no
C4 C9 C8 . . 122.3(3) no
N2 C10 C11 . . 122.4(4) no
N2 C10 H10 . . 118.8 no
C11 C10 H10 . . 118.8 no
C12 C11 C10 . . 119.5(4) no
C12 C11 H11 . . 120.2 no
C10 C11 H11 . . 120.2 no
C11 C12 C13 . . 120.3(4) no
C11 C12 H12 . . 119.8 no
C13 C12 H12 . . 119.8 no
C12 C13 C18 . . 116.6(4) no
C12 C13 C14 . . 126.0(4) no
C18 C13 C14 . . 117.4(4) no
C15 C14 C13 . . 120.0(4) no
C15 C14 H14 . . 120.0 no
C13 C14 H14 . . 120.0 no
C14 C15 C16 . . 122.4(4) no
C14 C15 H15 . . 118.8 no
C16 C15 H15 . . 118.8 no
C17 C16 C15 . . 119.4(4) no
C17 C16 H16 . . 120.3 no
C15 C16 H16 . . 120.3 no
O3 C17 C16 . . 123.5(4) no
O3 C17 C18 . . 117.9(4) no
C16 C17 C18 . . 118.6(4) no
N2 C18 C17 . . 115.2(4) no
N2 C18 C13 . . 122.5(4) no
C17 C18 C13 . . 122.3(4) no
Cl2 C19 Cl1 . . 111.1(2) no
Cl2 C19 H19A . . 109.4 no
Cl1 C19 H19A . . 109.4 no
Cl2 C19 H19B . . 109.4 no
Cl1 C19 H19B . . 109.4 no
H19A C19 H19B . . 108.0 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ta1 O1 . 1.747(3) yes
Ta1 O2 . 2.036(2) yes
Ta1 O2 8_565 2.036(2) yes
Ta1 O3 . 2.049(3) yes
Ta1 N1 8_565 2.342(3) yes
Ta1 N1 . 2.342(3) yes
Ta1 N2 . 2.356(3) yes
Cl1 C19 . 1.766(4) no
Cl2 C19 . 1.757(4) no
O2 C8 . 1.336(3) no
O3 C17 . 1.332(5) no
N1 C1 . 1.318(4) no
N1 C9 . 1.372(4) no
N2 C10 . 1.324(6) no
N2 C18 . 1.369(5) no
C1 C2 . 1.417(4) no
C1 H1 . 0.9500 no
C2 C3 . 1.363(5) no
C2 H2 . 0.9500 no
C3 C4 . 1.411(5) no
C3 H3 . 0.9500 no
C4 C9 . 1.407(4) no
C4 C5 . 1.412(5) no
C5 C6 . 1.365(5) no
C5 H5 . 0.9500 no
C6 C7 . 1.418(4) no
C6 H6 . 0.9500 no
C7 C8 . 1.367(4) no
C7 H7 . 0.9500 no
C8 C9 . 1.409(5) no
C10 C11 . 1.409(6) no
C10 H10 . 0.9500 no
C11 C12 . 1.357(7) no
C11 H11 . 0.9500 no
C12 C13 . 1.414(6) no
C12 H12 . 0.9500 no
C13 C18 . 1.417(6) no
C13 C14 . 1.416(6) no
C14 C15 . 1.367(6) no
C14 H14 . 0.9500 no
C15 C16 . 1.415(6) no
C15 H15 . 0.9500 no
C16 C17 . 1.382(6) no
C16 H16 . 0.9500 no
C17 C18 . 1.414(6) no
C19 H19A . 0.9900 no
C19 H19B . 0.9900 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion
_geom_torsion_publ_flag
O1 Ta1 O2 C8 . 74.2(2) no
O2 Ta1 O2 C8 8_565 174.44(19) no
O3 Ta1 O2 C8 . -43.6(3) no
N1 Ta1 O2 C8 8_565 179.4(2) no
N1 Ta1 O2 C8 . -8.7(2) no
N2 Ta1 O2 C8 . -100.0(2) no
O1 Ta1 O3 C17 . 180.0 no
O2 Ta1 O3 C17 . -60.13(11) no
O2 Ta1 O3 C17 8_565 60.13(11) no
N1 Ta1 O3 C17 8_565 94.69(7) no
N1 Ta1 O3 C17 . -94.69(7) no
N2 Ta1 O3 C17 . 0.0 no
O1 Ta1 N1 C1 . 76.2(3) no
O2 Ta1 N1 C1 . -178.6(3) no
O2 Ta1 N1 C1 8_565 -173.6(2) no
O3 Ta1 N1 C1 . -22.6(2) no
N1 Ta1 N1 C1 8_565 -6.9(4) no
N2 Ta1 N1 C1 . -94.7(3) no
O1 Ta1 N1 C9 . -96.8(2) no
O2 Ta1 N1 C9 . 8.44(18) no
O2 Ta1 N1 C9 8_565 13.4(3) no
O3 Ta1 N1 C9 . 164.4(2) no
N1 Ta1 N1 C9 8_565 -179.87(13) no
N2 Ta1 N1 C9 . 92.3(2) no
O2 Ta1 N2 C10 . -36.35(6) no
O2 Ta1 N2 C10 8_565 36.35(6) no
O3 Ta1 N2 C10 . 180.0 no
N1 Ta1 N2 C10 8_565 107.56(7) no
N1 Ta1 N2 C10 . -107.56(7) no
O2 Ta1 N2 C18 . 143.65(6) no
O2 Ta1 N2 C18 8_565 -143.65(6) no
O3 Ta1 N2 C18 . 0.0 no
N1 Ta1 N2 C18 8_565 -72.44(7) no
N1 Ta1 N2 C18 . 72.44(7) no
C9 N1 C1 C2 . 0.4(4) no
Ta1 N1 C1 C2 . -172.3(2) no
N1 C1 C2 C3 . 0.8(5) no
C1 C2 C3 C4 . -1.1(4) no
C2 C3 C4 C9 . 0.2(4) no
C2 C3 C4 C5 . -177.5(3) no
C9 C4 C5 C6 . -1.0(4) no
C3 C4 C5 C6 . 176.7(3) no
C4 C5 C6 C7 . 1.5(5) no
C5 C6 C7 C8 . -0.1(5) no
Ta1 O2 C8 C7 . -173.5(2) no
Ta1 O2 C8 C9 . 7.5(4) no
C6 C7 C8 O2 . 179.4(3) no
C6 C7 C8 C9 . -1.7(4) no
C1 N1 C9 C4 . -1.4(4) no
Ta1 N1 C9 C4 . 172.5(2) no
C1 N1 C9 C8 . 178.5(3) no
Ta1 N1 C9 C8 . -7.7(3) no
C5 C4 C9 N1 . 179.0(3) no
C3 C4 C9 N1 . 1.0(4) no
C5 C4 C9 C8 . -0.8(4) no
C3 C4 C9 C8 . -178.8(3) no
O2 C8 C9 N1 . 1.3(4) no
C7 C8 C9 N1 . -177.6(3) no
O2 C8 C9 C4 . -178.8(3) no
C7 C8 C9 C4 . 2.2(4) no
C18 N2 C10 C11 . 0.0 no
Ta1 N2 C10 C11 . 180.0 no
N2 C10 C11 C12 . 0.0 no
C10 C11 C12 C13 . 0.0 no
C11 C12 C13 C18 . 0.0 no
C11 C12 C13 C14 . 180.0 no
C12 C13 C14 C15 . 180.0 no
C18 C13 C14 C15 . 0.0 no
C13 C14 C15 C16 . 0.0 no
C14 C15 C16 C17 . 0.0 no
Ta1 O3 C17 C16 . 180.0 no
Ta1 O3 C17 C18 . 0.0 no
C15 C16 C17 O3 . 180.0 no
C15 C16 C17 C18 . 0.0 no
C10 N2 C18 C17 . 180.0 no
Ta1 N2 C18 C17 . 0.0 no
C10 N2 C18 C13 . 0.0 no
Ta1 N2 C18 C13 . 180.0 no
O3 C17 C18 N2 . 0.0 no
C16 C17 C18 N2 . 180.0 no
O3 C17 C18 C13 . 180.0 no
C16 C17 C18 C13 . 0.0 no
C12 C13 C18 N2 . 0.0 no
C14 C13 C18 N2 . 180.0 no
C12 C13 C18 C17 . 180.0 no
C14 C13 C18 C17 . 0.0 no
