#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:05:04 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178489 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/00/4060087.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_4060087
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049175y
_journal_year                    2005
_chemical_formula_sum            'C22 H12 Co2 N2 O10'
_chemical_formula_weight         582.20
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                64.807(5)
_cell_angle_beta                 79.845(6)
_cell_angle_gamma                70.453(5)
_cell_formula_units_Z            2
_cell_length_a                   8.958(3)
_cell_length_b                   11.630(4)
_cell_length_c                   13.370(4)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     1187.0(7)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4972
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    1.457
_exptl_absorpt_correction_T_max  0.8111
_exptl_absorpt_correction_T_min  0.6691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0410P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                3061
_reflns_number_total             4172
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' 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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4060087
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.66689(4) 0.67777(3) 0.33436(3) 0.03505(12) Uani 1 1 d . . .
Co2 Co 0.92908(4) 0.71560(4) 0.26368(3) 0.03738(12) Uani 1 1 d . . .
N1 N 0.5307(4) 1.4125(3) 0.2642(3) 0.0679(8) Uani 1 1 d . . .
N2 N 1.2572(3) -0.0017(3) 0.2981(3) 0.0699(9) Uani 1 1 d . . .
C1 C 0.6059(4) 0.7752(3) 0.4197(3) 0.0502(8) Uani 1 1 d . . .
C2 C 0.4749(4) 0.6920(3) 0.2990(3) 0.0450(7) Uani 1 1 d . . .
C3 C 0.7265(4) 0.5015(3) 0.4252(2) 0.0498(8) Uani 1 1 d . . .
C4 C 1.0586(3) 0.5505(3) 0.3389(3) 0.0481(8) Uani 1 1 d . . .
C5 C 1.0530(4) 0.7801(3) 0.1466(3) 0.0535(8) Uani 1 1 d . . .
C6 C 0.9307(3) 0.8110(3) 0.3424(3) 0.0515(8) Uani 1 1 d . . .
O1 O 0.5709(3) 0.8405(3) 0.4678(2) 0.0812(8) Uani 1 1 d . . .
O2 O 0.3565(3) 0.7042(2) 0.2712(2) 0.0678(7) Uani 1 1 d . . .
O3 O 0.7660(3) 0.3914(2) 0.4758(2) 0.0824(8) Uani 1 1 d . . .
O4 O 1.1347(3) 0.4468(2) 0.3863(2) 0.0751(7) Uani 1 1 d . . .
O5 O 1.1247(3) 0.8252(3) 0.0688(2) 0.0902(9) Uani 1 1 d . . .
O6 O 0.9279(3) 0.8706(3) 0.3907(2) 0.0821(8) Uani 1 1 d . . .
C7 C 0.4454(4) 1.3702(3) 0.1257(3) 0.0547(8) Uani 1 1 d . . .
H7A H 0.3827 1.4028 0.0654 0.066 Uiso 1 1 calc R . .
C8 C 0.4448(4) 1.4508(3) 0.1780(3) 0.0696(11) Uani 1 1 d . . .
H8A H 0.3796 1.5379 0.1508 0.084 Uiso 1 1 calc R . .
C9 C 0.5410(3) 1.2407(3) 0.1648(2) 0.0422(7) Uani 1 1 d . . .
C10 C 0.6207(4) 1.2879(4) 0.3009(3) 0.0618(9) Uani 1 1 d . . .
H10A H 0.6815 1.2581 0.3616 0.074 Uiso 1 1 calc R . .
C11 C 0.6308(4) 1.1983(3) 0.2553(3) 0.0521(8) Uani 1 1 d . . .
H11A H 0.6964 1.1116 0.2848 0.063 Uiso 1 1 calc R . .
C12 C 0.5456(3) 1.1528(3) 0.1088(3) 0.0427(7) Uani 1 1 d . . .
C13 C 0.6461(3) 0.9359(2) 0.1131(2) 0.0405(7) Uani 1 1 d . . .
H13A H 0.7065 0.9577 0.0433 0.049 Uiso 1 1 calc R . .
H13B H 0.5410 0.9406 0.0993 0.049 Uiso 1 1 calc R . .
C14 C 0.7262(3) 0.8004(2) 0.1920(2) 0.0315(6) Uani 1 1 d . . .
C15 C 0.7843(3) 0.6756(2) 0.1973(2) 0.0315(6) Uani 1 1 d . . .
C16 C 0.8039(3) 0.5981(2) 0.1305(2) 0.0373(7) Uani 1 1 d . . .
H16A H 0.7013 0.5951 0.1194 0.045 Uiso 1 1 calc R . .
H16B H 0.8522 0.6393 0.0587 0.045 Uiso 1 1 calc R . .
C17 C 0.9272(3) 0.3815(3) 0.1380(2) 0.0402(7) Uani 1 1 d . . .
C18 C 1.0399(3) 0.2473(3) 0.1989(3) 0.0420(7) Uani 1 1 d . . .
C19 C 1.0736(4) 0.1519(3) 0.1568(3) 0.0527(8) Uani 1 1 d . . .
H19A H 1.0239 0.1686 0.0945 0.063 Uiso 1 1 calc R . .
C20 C 1.1828(4) 0.0306(3) 0.2088(3) 0.0629(10) Uani 1 1 d . . .
H20A H 1.2054 -0.0326 0.1788 0.075 Uiso 1 1 calc R . .
C21 C 1.2214(5) 0.0908(4) 0.3379(3) 0.0856(13) Uani 1 1 d . . .
H21A H 1.2709 0.0709 0.4013 0.103 Uiso 1 1 calc R . .
C22 C 1.1149(4) 0.2158(3) 0.2915(3) 0.0712(11) Uani 1 1 d . . .
H22A H 1.0949 0.2773 0.3230 0.085 Uiso 1 1 calc R . .
O7 O 0.6351(2) 1.02833(17) 0.16223(15) 0.0429(5) Uani 1 1 d . . .
O8 O 0.4786(3) 1.1885(2) 0.0258(2) 0.0673(7) Uani 1 1 d . . .
O9 O 0.9043(2) 0.46414(17) 0.18852(15) 0.0417(5) Uani 1 1 d . . .
O10 O 0.8672(3) 0.4104(2) 0.05397(18) 0.0558(6) Uani 1 1 d . . .
