#------------------------------------------------------------------------------
#$Date: 2017-10-13 02:32:00 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/50/00/1500019.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_1500019
loop_
_publ_author_name
'Maria Lalia Kantouri'
'Christos D. Papadopoulos'
'Antonios G. Hatzdimitriou'
'Miguel Quirós'
_publ_contact_author_address
;
     Departamento de Química Inorgánica
     Facultad de Ciencias
     Universidad de Granada
     18071 Granada
     SPAIN
;
_publ_contact_author_email       mquiros@ugr.es
_publ_contact_author_fax         34-58-248526
_publ_contact_author_name        'Miguel Quirós'
_publ_contact_author_phone       34-58-240441
_publ_section_title
;
 Synthesis and characterization of new Co(III) mixed-ligand complexes,
 containing 2-hydroxy-aryloximes and α-diimines. Crystal and molecular
 strucutre of [Co(saox)(bipy)₂]Br
;
_journal_name_full               Polyhedron
_journal_page_first              1292
_journal_page_last               1302
_journal_paper_doi               10.1016/j.poly.2006.10.047
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C13 H11 N O2'
_chemical_formula_sum            'C13 H11 N O2'
_chemical_formula_weight         213.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_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                   9.4668(7)
_cell_length_b                   8.8177(6)
_cell_length_c                   25.9413(18)
_cell_measurement_reflns_used    3731
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.9
_cell_measurement_theta_min      2.3
_cell_volume                     2165.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART (Bruker, 1999)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1999)'
_computing_molecular_graphics    'Xtal_GX (Hall & du Boulay, 1997)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            12832
_diffrn_reflns_theta_full        27.30
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        -0.1
_diffrn_standards_number         267
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2532
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0467
_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)+(0.0700P)²+0.3500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1347
_reflns_number_gt                2005
_reflns_number_total             2532
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hbpox.cif
_cod_data_source_block           hbpox
_cod_database_code               1500019
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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
C1 C 0.21234(14) 0.38928(16) 0.44760(5) 0.0461(3) Uani 1 1 d .
O1 O 0.27498(11) 0.30186(13) 0.48430(4) 0.0605(3) Uani 1 1 d D
H1 H 0.3674(16) 0.313(2) 0.4807(7) 0.073 Uiso 1 1 d D
C2 C 0.29128(13) 0.46785(14) 0.41022(5) 0.0403(3) Uani 1 1 d .
C3 C 0.21648(14) 0.55779(16) 0.37534(5) 0.0486(3) Uani 1 1 d .
H3 H 0.2665 0.6131 0.3509 0.058 Uiso 1 1 d R
C4 C 0.07144(16) 0.56686(18) 0.37616(6) 0.0554(4) Uani 1 1 d .
H4 H 0.0244 0.6271 0.3523 0.066 Uiso 1 1 d R
C5 C -0.00362(16) 0.4865(2) 0.41231(7) 0.0612(4) Uani 1 1 d .
H5 H -0.1018 0.4911 0.4128 0.073 Uiso 1 1 d R
C6 C 0.06661(16) 0.3989(2) 0.44786(6) 0.0601(4) Uani 1 1 d .
H6 H 0.0154 0.3456 0.4725 0.072 Uiso 1 1 d R
C7 C 0.44659(14) 0.45530(14) 0.40709(5) 0.0408(3) Uani 1 1 d .
N2 N 0.50906(11) 0.38796(14) 0.44466(4) 0.0475(3) Uani 1 1 d .
O2 O 0.65421(10) 0.37195(15) 0.43796(4) 0.0617(3) Uani 1 1 d D
H2 H 0.6799(19) 0.318(2) 0.4643(6) 0.074 Uiso 1 1 d D
C1P C 0.52289(13) 0.51387(16) 0.36068(5) 0.0436(3) Uani 1 1 d .
C2P C 0.62540(15) 0.6245(2) 0.36590(6) 0.0579(4) Uani 1 1 d .
H2P H 0.6467 0.6630 0.3984 0.069 Uiso 1 1 d R
C3P C 0.69582(19) 0.6781(2) 0.32284(8) 0.0789(6) Uani 1 1 d .
H3P H 0.7632 0.7542 0.3262 0.095 Uiso 1 1 d R
C4P C 0.6664(2) 0.6191(3) 0.27523(8) 0.0879(7) Uani 1 1 d .
H4P H 0.7157 0.6530 0.2465 0.105 Uiso 1 1 d R
C5P C 0.5646(2) 0.5091(3) 0.26956(6) 0.0786(6) Uani 1 1 d .
H5P H 0.5444 0.4701 0.2371 0.094 Uiso 1 1 d R
C6P C 0.49203(18) 0.45695(19) 0.31214(5) 0.0573(4) Uani 1 1 d .
H6P H 0.4222 0.3837 0.3082 0.069 Uiso 1 1 d R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0437(8) 0.0521(8) 0.0426(7) 0.0043(6) 0.0026(5) -0.0006(6)
O1 0.0451(6) 0.0827(8) 0.0536(6) 0.0280(5) 0.0066(4) 0.0001(5)
C2 0.0384(7) 0.0440(7) 0.0385(6) -0.0006(5) 0.0014(5) -0.0006(5)
C3 0.0469(8) 0.0527(8) 0.0462(7) 0.0064(6) 0.0007(5) 0.0014(6)
C4 0.0476(8) 0.0593(9) 0.0591(9) 0.0053(7) -0.0059(6) 0.0092(7)
C5 0.0366(7) 0.0696(10) 0.0773(11) 0.0047(8) 0.0017(7) 0.0023(7)
C6 0.0443(8) 0.0700(10) 0.0662(10) 0.0149(8) 0.0106(7) -0.0042(7)
C7 0.0398(6) 0.0471(7) 0.0354(6) 0.0021(5) 0.0012(5) -0.0013(5)
N2 0.0364(6) 0.0650(8) 0.0411(6) 0.0099(5) -0.0001(4) -0.0009(5)
O2 0.0372(6) 0.0911(8) 0.0567(6) 0.0278(6) -0.0007(4) 0.0044(5)
C1P 0.0372(7) 0.0525(8) 0.0409(7) 0.0101(5) 0.0032(5) 0.0060(5)
C2P 0.0461(8) 0.0660(10) 0.0616(9) 0.0151(7) 0.0013(6) -0.0042(7)
C3P 0.0522(9) 0.0944(14) 0.0901(14) 0.0414(11) 0.0093(9) -0.0085(9)
C4P 0.0691(12) 0.1253(18) 0.0692(12) 0.0493(12) 0.0270(9) 0.0179(12)
C5P 0.0888(13) 0.1055(15) 0.0416(8) 0.0155(9) 0.0107(8) 0.0249(12)
C6P 0.0621(9) 0.0676(10) 0.0423(8) 0.0078(7) -0.0016(6) 0.0058(7)
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
O1 C1 C6 117.80(12)
O1 C1 C2 121.99(12)
C6 C1 C2 120.21(12)
C1 O1 H1 107.0(12)
C3 C2 C1 117.21(12)
C3 C2 C7 120.79(11)
C1 C2 C7 122.00(11)
C4 C3 C2 121.95(13)
C4 C3 H3 119.2
C2 C3 H3 118.8
C5 C4 C3 119.80(14)
C5 C4 H4 120.1
C3 C4 H4 120.1
C4 C5 C6 119.85(14)
C4 C5 H5 120.2
C6 C5 H5 119.9
C5 C6 C1 120.95(14)
C5 C6 H6 119.5
C1 C6 H6 119.5
N2 C7 C2 116.81(11)
N2 C7 C1P 123.20(12)
C2 C7 C1P 119.94(11)
C7 N2 O2 113.97(10)
N2 O2 H2 103.5(12)
C2P C1P C6P 119.49(13)
C2P C1P C7 120.24(13)
C6P C1P C7 120.27(13)
C1P C2P C3P 120.00(17)
C1P C2P H2P 119.9
C3P C2P H2P 120.1
C4P C3P C2P 120.00(19)
C4P C3P H3P 119.9
C2P C3P H3P 120.1
C3P C4P C5P 120.50(16)
C3P C4P H4P 120.0
C5P C4P H4P 119.5
C4P C5P C6P 119.89(18)
C4P C5P H5P 120.1
C6P C5P H5P 120.0
C5P C6P C1P 120.10(17)
C5P C6P H6P 119.9
C1P C6P H6P 120.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 O1 1.3610(16)
C1 C6 1.382(2)
C1 C2 1.4068(18)
O1 H1 0.886(14)
C2 C3 1.3960(18)
C2 C7 1.4767(18)
C3 C4 1.376(2)
C3 H3 0.9300
C4 C5 1.374(2)
C4 H4 0.9300
C5 C6 1.374(2)
C5 H5 0.9300
C6 H6 0.9300
C7 N2 1.2855(16)
C7 C1P 1.4959(17)
N2 O2 1.3922(14)
O2 H2 0.867(15)
C1P C2P 1.383(2)
C1P C6P 1.387(2)
C2P C3P 1.384(2)
C2P H2P 0.9300
C3P C4P 1.369(3)
C3P H3P 0.9300
C4P C5P 1.375(3)
C4P H4P 0.9300
C5P C6P 1.379(2)
C5P H5P 0.9300
C6P H6P 0.9300
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 N2 0.886(14) 1.762(16) 2.5582(15) 148.3(17) .
O2 H2 O1 0.867(15) 1.925(15) 2.7789(14) 167.9(17) 4_556
loop_
_cod_related_entry_id
_cod_related_entry_code
_cod_related_entry_database
1 21490405 ChemSpider
