#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:27:54 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178871 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/00/4110068.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_4110068
loop_
_publ_author_name
'Bangbo Yan'
'Marilyn M. Olmstead'
'Paul A. Maggard'
_publ_section_title
;
 Effect of Spin-Ladder Topology on 2D Charge Ordering: Toward New
 Spin-Antiferroelectric Transitions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12646
_journal_page_last               12647
_journal_paper_doi               10.1021/ja0754709
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C4 H4 Co N2 O10 V4'
_chemical_formula_weight         502.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3108(4)
_cell_length_b                   6.9979(9)
_cell_length_c                   11.4476(7)
_cell_measurement_temperature    12(1)
_cell_volume                     1146.43(17)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       Nonius
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 19'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      12(1)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       'area detector 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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5398
_diffrn_reflns_theta_full        31.98
_diffrn_reflns_theta_max         31.98
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    4.614
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.413
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.913
_exptl_crystal_description       plate
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.341
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.341
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0330
_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)+(0.0000P)²+16.3331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                933
_reflns_number_total             1036
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0754709si20070722_101936.cif
_cod_data_source_block           CopyzV4O10
_cod_database_code               4110068
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.71235(4) 0.13530(7) 0.39704(4) 0.00413(12) Uani 1 1 d . . .
Co1 Co 0.5000 0.17471(12) 0.2500 0.00366(17) Uani 1 4 d S . .
N1 N 0.5000 -0.1260(8) 0.2500 0.0056(9) Uani 1 4 d S . .
N2 N 0.5000 -0.5241(8) 0.2500 0.0047(9) Uani 1 4 d S . .
O1 O 0.60028(15) 0.1751(3) 0.37740(19) 0.0060(4) Uani 1 1 d . . .
O2 O 0.72806(18) 0.1289(3) 0.56953(19) 0.0094(5) Uani 1 1 d . . .
O3 O 0.7596(2) 0.1179(5) 0.2500 0.0077(6) Uani 1 2 d S . .
C1 C 0.5171(3) -0.2260(8) 0.3474(5) 0.0055(15) Uani 0.50 1 d P A -1
H1 H 0.5274 -0.1615 0.4173 0.007 Uiso 0.50 1 calc PR A -1
C2 C 0.5197(3) -0.4248(8) 0.3460(5) 0.0062(13) Uani 0.50 1 d P A -1
H2 H 0.5356 -0.4900 0.4139 0.007 Uiso 0.50 1 calc PR A -1
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'
V V 0.3005 0.5294 '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
O1 V1 O3 104.36(13) . .
O1 V1 O2 108.60(11) . 13_656
O3 V1 O2 94.46(13) . 13_656
O1 V1 O2 107.92(11) . 4_556
O3 V1 O2 94.43(12) . 4_556
O2 V1 O2 138.79(8) 13_656 4_556
O1 V1 O2 104.48(11) . .
O3 V1 O2 151.16(13) . .
O2 V1 O2 76.61(11) 13_656 .
O2 V1 O2 76.39(11) 4_556 .
O1 V1 V1 102.29(8) . 4_556
O3 V1 V1 132.82(11) . 4_556
O2 V1 V1 112.81(7) 13_656 4_556
O2 V1 V1 40.01(7) 4_556 4_556
O2 V1 V1 37.95(6) . 4_556
O1 V1 V1 111.19(8) . 13_656
O3 V1 V1 128.28(11) . 13_656
O2 V1 V1 39.37(7) 13_656 13_656
O2 V1 V1 108.33(8) 4_556 13_656
O2 V1 V1 37.24(7) . 13_656
V1 V1 V1 74.16(2) 4_556 13_656
O1 Co1 O1 90.92(12) 3_655 12_655
O1 Co1 O1 89.08(12) 3_655 10_556
O1 Co1 O1 179.85(14) 12_655 10_556
O1 Co1 O1 179.85(13) 3_655 .
O1 Co1 O1 89.08(12) 12_655 .
O1 Co1 O1 90.92(12) 10_556 .
O1 Co1 N1 90.07(7) 3_655 .
O1 Co1 N1 90.07(7) 12_655 .
O1 Co1 N1 90.07(7) 10_556 .
O1 Co1 N1 90.07(7) . .
O1 Co1 N2 89.93(7) 3_655 1_565
O1 Co1 N2 89.93(7) 12_655 1_565
O1 Co1 N2 89.93(7) 10_556 1_565
O1 Co1 N2 89.93(7) . 1_565
N1 Co1 N2 180.000(1) . 1_565
C1 N1 C1 21.0(4) 3_655 10_556
C1 N1 C1 117.0(6) 3_655 .
C1 N1 C1 112.8(6) 10_556 .
C1 N1 C1 112.8(6) 3_655 12_655
C1 N1 C1 117.0(6) 10_556 12_655
C1 N1 C1 21.0(4) . 12_655
C1 N1 Co1 121.5(3) 3_655 .
C1 N1 Co1 121.5(3) 10_556 .
C1 N1 Co1 121.5(3) . .
C1 N1 Co1 121.5(3) 12_655 .
C2 N2 C2 111.4(6) 12_655 3_655
C2 N2 C2 117.0(7) 12_655 10_556
C2 N2 C2 24.5(4) 3_655 10_556
C2 N2 C2 24.5(4) 12_655 .
C2 N2 C2 117.0(7) 3_655 .
C2 N2 C2 111.4(6) 10_556 .
C2 N2 Co1 121.5(3) 12_655 1_545
C2 N2 Co1 121.5(3) 3_655 1_545
C2 N2 Co1 121.5(3) 10_556 1_545
C2 N2 Co1 121.5(3) . 1_545
V1 O1 Co1 141.43(13) . .
V1 O2 V1 149.16(14) 13_656 4_556
V1 O2 V1 103.39(11) 13_656 .
V1 O2 V1 102.04(10) 4_556 .
V1 O3 V1 135.6(2) 10_556 .
N1 C1 C2 121.1(6) . .
N1 C1 H1 119.4 . .
C2 C1 H1 119.4 . .
N2 C2 C1 121.8(6) . .
N2 C2 H2 119.1 . .
C1 C2 H2 119.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 O1 1.643(2) .
V1 O3 1.8183(14) .
V1 O2 1.897(2) 13_656
V1 O2 1.901(2) 4_556
V1 O2 1.988(2) .
V1 V1 3.0237(10) 4_556
V1 V1 3.0487(10) 13_656
Co1 O1 2.046(2) 3_655
Co1 O1 2.046(2) 12_655
Co1 O1 2.046(2) 10_556
Co1 O1 2.046(2) .
Co1 N1 2.104(6) .
Co1 N2 2.108(5) 1_565
N1 C1 1.339(6) 3_655
N1 C1 1.339(6) 10_556
N1 C1 1.339(6) .
N1 C1 1.339(6) 12_655
N2 C2 1.330(6) 12_655
N2 C2 1.330(6) 3_655
N2 C2 1.330(6) 10_556
N2 C2 1.330(6) .
N2 Co1 2.108(5) 1_545
O2 V1 1.897(2) 13_656
O2 V1 1.901(2) 4_556
O3 V1 1.8183(14) 10_556
C1 C2 1.392(8) .
C1 H1 0.9300 .
C2 H2 0.9300 .
