#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/37/2223752.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_2223752
loop_
_publ_author_name
'Dong, Lei'
'Yin, Handong'
'Wen, Liyuan'
'Wang, Daqi'
_publ_section_title
;
 Bis(2-hydroxybenzaldehyde oximato-κO)triphenylantimony(V)
;
_journal_coeditor_code           GK2230
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1438
_journal_paper_doi               10.1107/S1600536809043542
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Sb (C6 H5)3 (C7 H6 N O2)2]'
_chemical_formula_moiety         'C32 H27 N2 O4 Sb'
_chemical_formula_sum            'C32 H27 N2 O4 Sb'
_chemical_formula_weight         625.31
_chemical_name_systematic
;
Bis(2-hydroxybenzaldehyde oximato-κO)triphenylantimony(V)
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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            8
_cell_length_a                   16.6012(15)
_cell_length_b                   16.6012(15)
_cell_length_c                   20.775(2)
_cell_measurement_reflns_used    5826
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.4835
_cell_measurement_theta_min      2.4535
_cell_volume                     5725.6(9)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17411
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.002
_exptl_absorpt_correction_T_max  0.8481
_exptl_absorpt_correction_T_min  0.7019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.383
_refine_diff_density_min         -0.683
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0307
_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)+(0.0300P)²+9.4858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                2410
_reflns_number_total             3487
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gk2230.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I 41/a '
_cod_database_code               2223752
_cod_database_fobs_code          2223752
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x+1/2, -y, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1, -y+1/2, z+1'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x-1/2, y, -z-1/2'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x, y+1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
loop_
_atom_site_type_symbol
_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_disorder_assembly
_atom_site_disorder_group
Sb Sb1 0.5000 0.7500 0.977300(13) 0.03630(10) Uani d S 1 . .
N N1 0.65745(16) 0.80646(15) 0.93840(13) 0.0438(6) Uani d . 1 . .
O O1 0.62512(13) 0.74876(13) 0.97978(10) 0.0442(5) Uani d . 1 . .
O O2 0.66631(16) 0.89097(18) 0.83231(13) 0.0716(8) Uani d . 1 . .
H H2 0.6454 0.8611 0.8589 0.107 Uiso calc R 1 . .
C C1 0.7300(2) 0.8254(2) 0.95055(16) 0.0474(8) Uani d . 1 . .
H H1 0.7551 0.8043 0.9869 0.057 Uiso calc R 1 . .
C C2 0.7748(2) 0.8797(2) 0.90850(17) 0.0467(8) Uani d . 1 . .
C C3 0.7419(2) 0.9098(2) 0.85145(18) 0.0515(8) Uani d . 1 . .
C C4 0.7874(3) 0.9596(2) 0.8126(2) 0.0704(11) Uani d . 1 . .
H H4 0.7653 0.9799 0.7747 0.084 Uiso calc R 1 . .
C C5 0.8650(3) 0.9796(3) 0.8293(2) 0.0762(13) Uani d . 1 . .
H H5 0.8951 1.0130 0.8026 0.091 Uiso calc R 1 . .
C C6 0.8981(3) 0.9506(3) 0.8848(2) 0.0778(13) Uani d . 1 . .
H H6 0.9506 0.9643 0.8959 0.093 Uiso calc R 1 . .
C C7 0.8535(2) 0.9012(3) 0.92426(19) 0.0647(10) Uani d . 1 . .
H H7 0.8763 0.8819 0.9621 0.078 Uiso calc R 1 . .
C C8 0.50453(19) 0.64233(17) 1.03043(14) 0.0384(7) Uani d . 1 . .
C C9 0.4426(2) 0.62433(19) 1.07230(15) 0.0477(8) Uani d . 1 . .
H H9 0.3979 0.6579 1.0751 0.057 Uiso calc R 1 . .
C C10 0.4475(3) 0.5556(2) 1.11027(17) 0.0573(9) Uani d . 1 . .
H H10 0.4062 0.5435 1.1389 0.069 Uiso calc R 1 . .
C C11 0.5130(3) 0.5054(2) 1.10563(17) 0.0572(9) Uani d . 1 . .
H H11 0.5159 0.4596 1.1313 0.069 Uiso calc R 1 . .
C C12 0.5738(2) 0.5225(2) 1.06345(18) 0.0543(9) Uani d . 1 . .
H H12 0.6178 0.4880 1.0603 0.065 Uiso calc R 1 . .
C C13 0.5701(2) 0.59106(19) 1.02534(16) 0.0458(8) Uani d . 1 . .
H H13 0.6114 0.6025 0.9965 0.055 Uiso calc R 1 . .
C C14 0.5000 0.7500 0.8764(2) 0.0523(12) Uani d S 1 . .
C C15 0.5554(3) 0.7042(2) 0.84211(19) 0.0655(11) Uani d . 1 . .
H H15 0.5931 0.6734 0.8643 0.079 Uiso calc R 1 . .
C C16 0.5554(4) 0.7039(4) 0.7751(2) 0.0985(19) Uani d . 1 . .
H H16 0.5922 0.6729 0.7522 0.118 Uiso calc R 1 . .
C C17 0.5000 0.7500 0.7441(4) 0.102(3) Uani d S 1 . .
H H17 0.5000 0.7500 0.6993 0.123 Uiso calc SR 1 . .
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'
Sb Sb -0.5866 1.5461 '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 Sb1 O1 7_564 . 177.16(12) ?
O1 Sb1 C14 7_564 . 91.42(6) ?
O1 Sb1 C14 . . 91.42(6) ?
O1 Sb1 C8 7_564 7_564 86.72(10) ?
O1 Sb1 C8 . 7_564 91.79(10) ?
C14 Sb1 C8 . 7_564 121.67(8) ?
O1 Sb1 C8 7_564 . 91.79(10) ?
O1 Sb1 C8 . . 86.72(10) ?
C14 Sb1 C8 . . 121.67(8) ?
C8 Sb1 C8 7_564 . 116.65(16) ?
C1 N1 O1 . . 114.4(3) ?
N1 O1 Sb1 . . 111.27(16) ?
C3 O2 H2 . . 109.5 ?
N1 C1 C2 . . 121.1(3) ?
N1 C1 H1 . . 119.4 ?
C2 C1 H1 . . 119.4 ?
C7 C2 C3 . . 118.3(3) ?
C7 C2 C1 . . 119.7(3) ?
C3 C2 C1 . . 122.0(3) ?
O2 C3 C4 . . 118.3(3) ?
O2 C3 C2 . . 122.0(3) ?
C4 C3 C2 . . 119.8(4) ?
C5 C4 C3 . . 120.6(4) ?
C5 C4 H4 . . 119.7 ?
C3 C4 H4 . . 119.7 ?
C6 C5 C4 . . 120.3(4) ?
C6 C5 H5 . . 119.8 ?
C4 C5 H5 . . 119.8 ?
C5 C6 C7 . . 119.9(4) ?
C5 C6 H6 . . 120.1 ?
C7 C6 H6 . . 120.1 ?
C6 C7 C2 . . 121.1(4) ?
C6 C7 H7 . . 119.4 ?
C2 C7 H7 . . 119.4 ?
C9 C8 C13 . . 120.0(3) ?
C9 C8 Sb1 . . 119.3(2) ?
C13 C8 Sb1 . . 120.7(2) ?
C8 C9 C10 . . 119.5(3) ?
C8 C9 H9 . . 120.2 ?
C10 C9 H9 . . 120.2 ?
C11 C10 C9 . . 120.3(3) ?
C11 C10 H10 . . 119.9 ?
C9 C10 H10 . . 119.9 ?
C12 C11 C10 . . 120.3(3) ?
C12 C11 H11 . . 119.9 ?
C10 C11 H11 . . 119.9 ?
C11 C12 C13 . . 120.2(3) ?
C11 C12 H12 . . 119.9 ?
C13 C12 H12 . . 119.9 ?
C8 C13 C12 . . 119.7(3) ?
C8 C13 H13 . . 120.2 ?
C12 C13 H13 . . 120.2 ?
C15 C14 C15 7_564 . 118.4(5) ?
C15 C14 Sb1 7_564 . 120.8(2) ?
C15 C14 Sb1 . . 120.8(2) ?
C14 C15 C16 . . 121.0(5) ?
C14 C15 H15 . . 119.5 ?
C16 C15 H15 . . 119.5 ?
C17 C16 C15 . . 118.1(6) ?
C17 C16 H16 . . 120.9 ?
C15 C16 H16 . . 120.9 ?
C16 C17 C16 7_564 . 123.4(7) ?
C16 C17 H17 7_564 . 118.3 ?
C16 C17 H17 . . 118.3 ?
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
Sb1 O1 7_564 2.078(2) ?
Sb1 O1 . 2.078(2) ?
Sb1 C14 . 2.097(5) ?
Sb1 C8 7_564 2.102(3) ?
Sb1 C8 . 2.102(3) ?
N1 C1 . 1.271(4) ?
N1 O1 . 1.394(3) ?
O2 C3 . 1.353(4) ?
O2 H2 . 0.8200 ?
C1 C2 . 1.459(5) ?
C1 H1 . 0.9300 ?
C2 C7 . 1.394(5) ?
C2 C3 . 1.397(5) ?
C3 C4 . 1.381(5) ?
C4 C5 . 1.375(6) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.365(6) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.375(5) ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C8 C9 . 1.379(4) ?
C8 C13 . 1.386(4) ?
C9 C10 . 1.390(5) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.373(5) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.367(5) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.388(5) ?
C12 H12 . 0.9300 ?
C13 H13 . 0.9300 ?
C14 C15 7_564 1.389(5) ?
C14 C15 . 1.389(5) ?
C15 C16 . 1.393(6) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.359(7) ?
C16 H16 . 0.9300 ?
C17 C16 7_564 1.359(7) ?
C17 H17 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C7 H7 O2 2_655 0.93 2.58 3.294(5) 134.2
O2 H2 N1 . 0.82 1.89 2.617(4) 146.4
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_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 N1 O1 Sb1 . . . . 160.6(2) ?
O1 Sb1 O1 N1 7_564 . . . -132.17(17) ?
C14 Sb1 O1 N1 . . . . 47.83(17) ?
C8 Sb1 O1 N1 7_564 . . . -73.93(19) ?
C8 Sb1 O1 N1 . . . . 169.48(19) ?
O1 N1 C1 C2 . . . . 174.7(3) ?
N1 C1 C2 C7 . . . . 178.1(3) ?
N1 C1 C2 C3 . . . . -3.6(5) ?
C7 C2 C3 O2 . . . . 179.2(3) ?
C1 C2 C3 O2 . . . . 0.8(5) ?
C7 C2 C3 C4 . . . . -0.2(5) ?
C1 C2 C3 C4 . . . . -178.6(3) ?
O2 C3 C4 C5 . . . . -179.0(4) ?
C2 C3 C4 C5 . . . . 0.4(6) ?
C3 C4 C5 C6 . . . . -0.3(7) ?
C4 C5 C6 C7 . . . . 0.0(7) ?
C5 C6 C7 C2 . . . . 0.2(7) ?
C3 C2 C7 C6 . . . . -0.1(6) ?
C1 C2 C7 C6 . . . . 178.3(4) ?
O1 Sb1 C8 C9 7_564 . . . -27.5(3) ?
O1 Sb1 C8 C9 . . . . 150.1(3) ?
C14 Sb1 C8 C9 . . . . -120.2(2) ?
C8 Sb1 C8 C9 7_564 . . . 59.8(2) ?
O1 Sb1 C8 C13 7_564 . . . 154.7(2) ?
O1 Sb1 C8 C13 . . . . -27.7(2) ?
C14 Sb1 C8 C13 . . . . 61.9(3) ?
C8 Sb1 C8 C13 7_564 . . . -118.1(3) ?
C13 C8 C9 C10 . . . . 1.5(5) ?
Sb1 C8 C9 C10 . . . . -176.3(3) ?
C8 C9 C10 C11 . . . . -0.8(5) ?
C9 C10 C11 C12 . . . . -0.3(6) ?
C10 C11 C12 C13 . . . . 0.5(6) ?
C9 C8 C13 C12 . . . . -1.3(5) ?
Sb1 C8 C13 C12 . . . . 176.5(2) ?
C11 C12 C13 C8 . . . . 0.2(5) ?
O1 Sb1 C14 C15 7_564 . . 7_564 38.99(19) ?
O1 Sb1 C14 C15 . . . 7_564 -141.01(19) ?
C8 Sb1 C14 C15 7_564 . . 7_564 -48.0(2) ?
C8 Sb1 C14 C15 . . . 7_564 132.0(2) ?
O1 Sb1 C14 C15 7_564 . . . -141.01(19) ?
O1 Sb1 C14 C15 . . . . 38.99(19) ?
C8 Sb1 C14 C15 7_564 . . . 132.0(2) ?
C8 Sb1 C14 C15 . . . . -48.0(2) ?
C15 C14 C15 C16 7_564 . . . -0.3(3) ?
Sb1 C14 C15 C16 . . . . 179.7(3) ?
C14 C15 C16 C17 . . . . 0.5(6) ?
C15 C16 C17 C16 . . . 7_564 -0.2(3) ?
