#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/04/4000488.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_4000488
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm049071d
_journal_year                    2004
_chemical_formula_sum            'C15 H16 Co N3 O8 V2'
_chemical_formula_weight         527.12
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.5390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.4457(13)
_cell_length_b                   11.3540(5)
_cell_length_c                   11.5836(5)
_cell_measurement_reflns_used    6444
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.5
_cell_volume                     3838.6(3)
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '20s frmes 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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18787
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    1.857
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'computed via SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4544
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.098
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.055P)²+25.0P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1259
_reflns_number_gt                4091
_reflns_number_total             4544
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      C2/c
_cod_database_code               4000488
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.2500 0.2500 0.0000 0.00962(14) Uani 1 2 d S . .
Co2 Co 0.5000 0.0000 0.5000 0.01422(15) Uani 1 2 d S . .
V1 V 0.355188(17) 0.09031(5) 0.06062(4) 0.01183(13) Uani 1 1 d . . .
V2 V 0.392386(17) -0.08915(4) 0.31860(4) 0.01123(13) Uani 1 1 d . . .
O1 O 0.29969(7) 0.1266(2) 0.02713(19) 0.0141(4) Uani 1 1 d . . .
O2 O 0.36697(9) -0.0184(2) 0.1765(2) 0.0240(5) Uani 1 1 d . . .
O3 O 0.38764(10) 0.2043(3) 0.1051(2) 0.0293(6) Uani 1 1 d . . .
O4 O 0.38123(11) -0.2284(2) 0.3029(2) 0.0282(6) Uani 1 1 d . . .
O5 O 0.36663(8) -0.0306(2) 0.4284(2) 0.0189(5) Uani 1 1 d . . .
O6 O 0.44908(8) -0.0709(2) 0.3629(2) 0.0223(5) Uani 1 1 d . . .
O7 O 0.52687(9) 0.0836(3) 0.3680(3) 0.0349(7) Uani 1 1 d . . .
N1 N 0.30004(9) 0.3878(2) -0.0020(2) 0.0128(5) Uani 1 1 d . . .
N2 N 0.26095(9) 0.2686(2) 0.2006(2) 0.0123(5) Uani 1 1 d . . .
N3 N 0.45737(9) 0.1509(3) 0.4941(3) 0.0173(5) Uani 1 1 d . . .
C1 C 0.30818(11) 0.4767(3) 0.0784(3) 0.0168(6) Uani 1 1 d . . .
H1 H 0.2919 0.4784 0.1352 0.020 Uiso 1 1 calc R . .
C2 C 0.33958(12) 0.5659(3) 0.0806(3) 0.0184(6) Uani 1 1 d . . .
H2 H 0.3444 0.6248 0.1387 0.022 Uiso 1 1 calc R . .
C3 C 0.36392(11) 0.5665(3) -0.0052(3) 0.0157(6) Uani 1 1 d . . .
C4 C 0.35580(12) 0.4739(3) -0.0875(3) 0.0182(6) Uani 1 1 d . . .
H4 H 0.3714 0.4700 -0.1458 0.022 Uiso 1 1 calc R . .
C5 C 0.32428(11) 0.3876(3) -0.0818(3) 0.0179(6) Uani 1 1 d . . .
H5 H 0.3197 0.3259 -0.1367 0.021 Uiso 1 1 calc R . .
C6 C 0.23717(10) 0.3482(3) 0.2441(3) 0.0133(6) Uani 1 1 d . . .
H6 H 0.2229 0.4091 0.1935 0.016 Uiso 1 1 calc R . .
C7 C 0.23253(10) 0.3454(3) 0.3600(3) 0.0145(6) Uani 1 1 d . . .
H7 H 0.2158 0.4035 0.3852 0.017 Uiso 1 1 calc R . .
C8 C 0.25309(11) 0.2549(3) 0.4384(3) 0.0136(6) Uani 1 1 d . . .
C9 C 0.27941(12) 0.1755(3) 0.3951(3) 0.0207(7) Uani 1 1 d . . .
H9 H 0.2951 0.1157 0.4449 0.025 Uiso 1 1 calc R . .
C10 C 0.28255(12) 0.1848(3) 0.2780(3) 0.0174(6) Uani 1 1 d . . .
H10 H 0.3005 0.1303 0.2520 0.021 Uiso 1 1 calc R . .
C11 C 0.43306(11) 0.2014(3) 0.3914(3) 0.0187(6) Uani 1 1 d . . .
H11 H 0.4367 0.1728 0.3194 0.022 Uiso 1 1 calc R . .
C12 C 0.40277(11) 0.2941(3) 0.3861(3) 0.0185(6) Uani 1 1 d . . .
H12 H 0.3867 0.3262 0.3123 0.022 Uiso 1 1 calc R . .
C13 C 0.39690(11) 0.3382(3) 0.4929(3) 0.0173(6) Uani 1 1 d . . .
C14 C 0.42269(15) 0.2866(4) 0.5995(3) 0.0328(9) Uani 1 1 d . . .
H14 H 0.4206 0.3149 0.6731 0.039 Uiso 1 1 calc R . .
C15 C 0.45144(14) 0.1933(4) 0.5961(3) 0.0317(9) Uani 1 1 d . . .
H15 H 0.4674 0.1582 0.6684 0.038 Uiso 1 1 calc R . .
O11 O 0.5000 0.519(3) 0.7500 0.092(3) Uiso 0.310(17) 2 d SP . .
O12 O 0.5031(9) 0.498(2) 0.659(3) 0.092(3) Uiso 0.233(10) 1 d P . .
O13 O 0.4794(5) 0.4192(13) -0.0297(14) 0.092(3) Uiso 0.395(10) 1 d P . .
O14 O 0.4650(9) 0.319(2) 0.110(2) 0.092(3) Uiso 0.236(10) 1 d P . .
