#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/04/4000489.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_4000489
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm049071d
_journal_year                    2004
_chemical_formula_sum            'C10 H8 Co N2 O6 V2'
_chemical_formula_weight         412.99
_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                87.0170(10)
_cell_angle_beta                 75.9610(10)
_cell_angle_gamma                75.1740(10)
_cell_formula_units_Z            2
_cell_length_a                   8.1517(4)
_cell_length_b                   8.5794(4)
_cell_length_c                   10.1233(5)
_cell_measurement_reflns_used    5773
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.46
_cell_volume                     663.94(6)
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '25s frames at 0.3 deg omega increments'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6894
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    2.640
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'computed via SADABS'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    2.066
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             406
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_ls_extinction_coef       n/a
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.035P)²+0.65P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0669
_reflns_number_gt                2919
_reflns_number_total             3068
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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_original_sg_symbol_H-M      P-1
_cod_database_code               4000489
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 0.84373(3) 0.83910(3) 0.44210(2) 0.01105(8) Uani 1 1 d . . .
V1 V 1.23116(4) 0.72646(4) 0.53016(3) 0.01209(8) Uani 1 1 d . . .
V2 V 0.62618(4) 0.58995(4) 0.30192(3) 0.01119(8) Uani 1 1 d . . .
O1 O 1.04046(18) 0.70562(18) 0.51304(15) 0.0191(3) Uani 1 1 d . . .
O2 O 1.21782(19) 0.92141(16) 0.54741(14) 0.0191(3) Uani 1 1 d . . .
O3 O 0.72873(18) 0.69764(17) 0.37047(14) 0.0181(3) Uani 1 1 d . . .
O4 O 0.39509(18) 0.64362(17) 0.38456(15) 0.0190(3) Uani 1 1 d . . .
O5 O 0.6509(2) 0.62957(18) 0.14134(14) 0.0213(3) Uani 1 1 d . . .
O6 O 0.71825(18) 0.37755(16) 0.32221(14) 0.0178(3) Uani 1 1 d . . .
N1 N 0.6668(2) 0.83587(19) 0.63407(16) 0.0142(3) Uani 1 1 d . . .
N2 N 0.0206(2) 0.8458(2) 1.24873(16) 0.0160(3) Uani 1 1 d . . .
C1 C 0.6723(3) 0.7027(2) 0.7109(2) 0.0171(4) Uani 1 1 d . . .
H1A H 0.7613 0.6107 0.6812 0.021 Uiso 1 1 calc R . .
C2 C 0.5507(3) 0.6967(2) 0.8327(2) 0.0173(4) Uani 1 1 d . . .
H2A H 0.5585 0.6022 0.8828 0.021 Uiso 1 1 calc R . .
C3 C 0.4169(2) 0.8336(2) 0.87903(19) 0.0146(3) Uani 1 1 d . . .
C4 C 0.4117(3) 0.9714(2) 0.7998(2) 0.0185(4) Uani 1 1 d . . .
H4A H 0.3250 1.0654 0.8274 0.022 Uiso 1 1 calc R . .
C5 C 0.5374(3) 0.9668(2) 0.6794(2) 0.0178(4) Uani 1 1 d . . .
H5A H 0.5318 1.0596 0.6271 0.021 Uiso 1 1 calc R . .
C6 C 0.2810(2) 0.8356(2) 1.00718(19) 0.0154(4) Uani 1 1 d . . .
C7 C 0.2116(3) 0.7037(2) 1.0483(2) 0.0204(4) Uani 1 1 d . . .
H7A H 0.2509 0.6096 0.9959 0.025 Uiso 1 1 calc R . .
C8 C 0.0833(3) 0.7140(2) 1.1680(2) 0.0206(4) Uani 1 1 d . . .
H8A H 0.0381 0.6250 1.1938 0.025 Uiso 1 1 calc R . .
C9 C 0.0877(3) 0.9729(3) 1.2080(2) 0.0234(4) Uani 1 1 d . . .
H9A H 0.0458 1.0656 1.2621 0.028 Uiso 1 1 calc R . .
C10 C 0.2152(3) 0.9734(3) 1.0901(2) 0.0230(4) Uani 1 1 d . . .
H10A H 0.2570 1.0646 1.0661 0.028 Uiso 1 1 calc R . .
