#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:31:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179382 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/79/4327970.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_4327970
loop_
_publ_author_name
'Chen-I Yang'
'Po-Hsiang Chuang'
'Gene-Hsiang Lee'
'Shie-Ming Peng'
'Kuang-Lieh Lu'
_publ_section_title
;
 Spin-Canting Magnetization in an Unusual Co4 Cluster-Based Layer Compound
 from a 2,3-Dihydroxyquinoxaline Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              757
_journal_page_last               759
_journal_paper_doi               10.1021/ic201636g
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C17 H16 Co2 N2 O6'
_chemical_formula_weight         462.18
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 104.082(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2780(7)
_cell_length_b                   11.1546(6)
_cell_length_c                   11.3505(6)
_cell_measurement_reflns_used    10397
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.34
_cell_volume                     1753.42(16)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       '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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10397
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    1.930
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0433
_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)+(0.0617P)²+0.5667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1154
_reflns_number_gt                3049
_reflns_number_total             4031
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201636g_si_002.cif
_cod_data_source_block           ic14157
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4327970
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
Co1 Co 0.16141(3) 0.42156(4) 0.28339(4) 0.01384(13) Uani 1 1 d .
Co2 Co 0.01011(3) 0.56653(4) 0.37625(4) 0.01449(13) Uani 1 1 d .
O1 O -0.05557(14) 0.73230(19) 0.33208(18) 0.0166(4) Uani 1 1 d .
O2 O -0.04528(15) 0.59782(18) 0.52752(18) 0.0150(4) Uani 1 1 d .
O3 O 0.15418(14) 0.6208(2) 0.47001(18) 0.0193(5) Uani 1 1 d .
O4 O 0.25828(15) 0.53958(19) 0.37238(19) 0.0191(5) Uani 1 1 d .
O5 O 0.04937(14) 0.52030(19) 0.22938(18) 0.0177(5) Uani 1 1 d .
O6 O -0.13070(15) 0.4812(2) 0.30825(19) 0.0213(5) Uani 1 1 d .
H6A H -0.1417 0.4356 0.3604 0.032 Uiso 1 1 d R
N1 N -0.18067(17) 0.8396(2) 0.3666(2) 0.0134(5) Uani 1 1 d .
N2 N -0.17268(16) 0.6946(2) 0.5743(2) 0.0139(5) Uani 1 1 d .
C1 C -0.1155(2) 0.7530(3) 0.3962(3) 0.0150(6) Uani 1 1 d .
C2 C -0.1117(2) 0.6786(3) 0.5053(3) 0.0125(6) Uani 1 1 d .
C3 C -0.24286(19) 0.8605(3) 0.4418(3) 0.0138(6) Uani 1 1 d .
C4 C -0.3079(2) 0.9566(3) 0.4165(3) 0.0195(7) Uani 1 1 d .
H4 H -0.3100 1.0056 0.3474 0.023 Uiso 1 1 calc R
C5 C -0.3686(2) 0.9805(3) 0.4908(3) 0.0245(7) Uani 1 1 d .
H5 H -0.4119 1.0464 0.4736 0.029 Uiso 1 1 calc R
C6 C -0.3666(2) 0.9079(3) 0.5914(3) 0.0249(8) Uani 1 1 d .
H6 H -0.4089 0.9244 0.6424 0.030 Uiso 1 1 calc R
C7 C -0.3038(2) 0.8124(3) 0.6173(3) 0.0217(7) Uani 1 1 d .
H7 H -0.3040 0.7625 0.6850 0.026 Uiso 1 1 calc R
C8 C -0.2396(2) 0.7884(3) 0.5444(3) 0.0147(6) Uani 1 1 d .
C9 C 0.3226(2) 0.6392(3) 0.5582(3) 0.0176(6) Uani 1 1 d .
C10 C 0.3109(2) 0.7242(3) 0.6423(3) 0.0215(7) Uani 1 1 d .
H10 H 0.2495 0.7606 0.6347 0.026 Uiso 1 1 calc R
C11 C 0.3874(2) 0.7569(3) 0.7372(3) 0.0260(8) Uani 1 1 d .
H11 H 0.3787 0.8156 0.7943 0.031 Uiso 1 1 calc R
C12 C 0.4765(2) 0.7038(3) 0.7485(3) 0.0312(8) Uani 1 1 d .
H12 H 0.5291 0.7254 0.8139 0.037 Uiso 1 1 calc R
C13 C 0.4893(3) 0.6190(4) 0.6644(4) 0.0418(10) Uani 1 1 d .
H13 H 0.5508 0.5828 0.6719 0.050 Uiso 1 1 calc R
C14 C 0.4124(2) 0.5870(3) 0.5693(3) 0.0322(9) Uani 1 1 d .
H14 H 0.4213 0.5291 0.5116 0.039 Uiso 1 1 calc R
C15 C 0.2383(2) 0.5982(3) 0.4588(3) 0.0166(6) Uani 1 1 d .
C16 C 0.0472(3) 0.6018(4) 0.1344(3) 0.0376(10) Uani 1 1 d .
H16A H 0.0724 0.6794 0.1683 0.056 Uiso 1 1 calc R
H16B H -0.0195 0.6116 0.0867 0.056 Uiso 1 1 calc R
H16C H 0.0871 0.5712 0.0820 0.056 Uiso 1 1 calc R
C17 C -0.1510(3) 0.4137(3) 0.1967(3) 0.0267(8) Uani 1 1 d .
H17A H -0.1491 0.4672 0.1289 0.040 Uiso 1 1 calc R
H17B H -0.2153 0.3775 0.1832 0.040 Uiso 1 1 calc R
H17C H -0.1025 0.3504 0.2021 0.040 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'
Co Co 0.3494 0.9721 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O5 Co1 O4 101.80(9) . .
O5 Co1 N1 105.44(9) . 2_545
O4 Co1 N1 120.52(9) . 2_545
O5 Co1 N2 121.05(9) . 3_566
O4 Co1 N2 96.11(9) . 3_566
N1 Co1 N2 112.33(10) 2_545 3_566
O5 Co2 O1 103.61(8) . .
O5 Co2 O2 172.44(9) . .
O1 Co2 O2 79.08(8) . .
O5 Co2 O2 97.45(8) . 3_566
O1 Co2 O2 157.71(8) . 3_566
O2 Co2 O2 79.13(8) . 3_566
O5 Co2 O3 93.32(8) . .
O1 Co2 O3 100.92(8) . .
O2 Co2 O3 93.09(8) . .
O2 Co2 O3 84.89(8) 3_566 .
O5 Co2 O6 90.80(8) . .
O1 Co2 O6 88.84(8) . .
O2 Co2 O6 82.15(8) . .
O2 Co2 O6 83.59(8) 3_566 .
O3 Co2 O6 168.18(8) . .
C1 O1 Co2 110.49(18) . .
C2 O2 Co2 111.36(17) . .
C2 O2 Co2 140.62(19) . 3_566
Co2 O2 Co2 100.87(8) . 3_566
C15 O3 Co2 135.2(2) . .
C15 O4 Co1 118.24(19) . .
C16 O5 Co1 118.6(2) . .
C16 O5 Co2 121.8(2) . .
Co1 O5 Co2 105.63(9) . .
C17 O6 Co2 120.58(19) . .
C1 N1 C3 118.6(2) . .
C1 N1 Co1 108.28(19) . 2
C3 N1 Co1 133.0(2) . 2
C2 N2 C8 117.9(2) . .
C2 N2 Co1 116.54(19) . 3_566
C8 N2 Co1 125.59(19) . 3_566
O1 C1 N1 121.0(3) . .
O1 C1 C2 118.9(3) . .
N1 C1 C2 120.1(3) . .
O2 C2 N2 122.7(3) . .
O2 C2 C1 115.6(2) . .
N2 C2 C1 121.7(3) . .
N1 C3 C4 119.4(3) . .
N1 C3 C8 120.9(3) . .
C4 C3 C8 119.6(3) . .
C5 C4 C3 120.5(3) . .
C4 C5 C6 120.0(3) . .
C7 C6 C5 120.4(3) . .
C6 C7 C8 120.5(3) . .
N2 C8 C7 120.3(3) . .
N2 C8 C3 120.7(2) . .
C7 C8 C3 119.0(3) . .
C10 C9 C14 119.3(3) . .
C10 C9 C15 121.1(3) . .
C14 C9 C15 119.6(3) . .
C9 C10 C11 120.8(3) . .
C12 C11 C10 119.6(3) . .
C11 C12 C13 120.2(3) . .
C14 C13 C12 119.9(3) . .
C13 C14 C9 120.2(3) . .
O3 C15 O4 125.4(3) . .
O3 C15 C9 118.0(3) . .
O4 C15 C9 116.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O5 1.916(2) .
Co1 O4 1.997(2) .
Co1 N1 2.009(2) 2_545
Co1 N2 2.046(2) 3_566
Co2 O5 1.953(2) .
Co2 O1 2.079(2) .
Co2 O2 2.087(2) .
Co2 O2 2.131(2) 3_566
Co2 O3 2.160(2) .
Co2 O6 2.188(2) .
O1 C1 1.272(3) .
O2 C2 1.287(3) .
O2 Co2 2.131(2) 3_566
O3 C15 1.264(3) .
O4 C15 1.267(4) .
O5 C16 1.405(4) .
O6 C17 1.441(4) .
N1 C1 1.327(4) .
N1 C3 1.393(3) .
N1 Co1 2.009(2) 2
N2 C2 1.318(4) .
N2 C8 1.402(4) .
N2 Co1 2.046(2) 3_566
C1 C2 1.481(4) .
C3 C4 1.401(4) .
C3 C8 1.406(4) .
C4 C5 1.375(4) .
C5 C6 1.394(5) .
C6 C7 1.377(4) .
C7 C8 1.403(4) .
C9 C10 1.384(4) .
C9 C14 1.386(4) .
C9 C15 1.506(4) .
C10 C11 1.384(4) .
C11 C12 1.380(5) .
C12 C13 1.388(5) .
C13 C14 1.386(5) .
