#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/87/2018771.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2018771
loop_
_publ_author_name
'Dordević, Tamara'
'Karanović, Ljiljana'
_publ_section_title
;
 Ba[Co₃(VO₄)₂(OH)₂] with a regular Kagomé lattice
;
_journal_coeditor_code           BI3052
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              114
_journal_page_last               118
_journal_paper_doi               10.1107/S0108270113001972
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'Ba [Co3 (V O4)2 (O H)2]'
_chemical_formula_moiety         'Ba Co3 H2 O10 V2'
_chemical_formula_sum            'Ba Co3 H2 O10 V2'
_chemical_formula_weight         578.03
_chemical_name_systematic
;
Barium di-μ-hydroxydo-di-μ-vanadato-tricobaltate(II)
;
_space_group_IT_number           166
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   5.9210(8)
_cell_length_b                   5.9210(8)
_cell_length_c                   21.016(4)
_cell_measurement_reflns_used    4406
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      32.577
_cell_measurement_theta_min      0.407
_cell_volume                     638.07(17)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'DENZO-SMN (Otwinowski et al., 2003)'
_computing_molecular_graphics    'ATOMS (Dowty, 2000)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement
;
WinGX (Farrugia, 1999) SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0109
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            1909
_diffrn_reflns_theta_full        27.77
_diffrn_reflns_theta_max         27.77
_diffrn_reflns_theta_min         2.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.415
_exptl_absorpt_correction_T_max  0.6365
_exptl_absorpt_correction_T_min  0.4769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Otwinowski et al., 2003)'
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    4.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             795
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.572
_refine_ls_extinction_coef       0.0017(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.325
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         222
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.322
_refine_ls_R_factor_all          0.0191
_refine_ls_R_factor_gt           0.0184
_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)+(0.0326P)²+3.6751P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0599
_reflns_number_gt                215
_reflns_number_total             222
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bi3052.cif
_cod_data_source_block           I
_cod_original_cell_volume        638.07(18)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               2018771
_cod_database_fobs_code          2018771
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Ba Ba1 0.6667 0.3333 0.8333 0.0213(3) Uani d S 1 12
Co Co1 0.8333 0.6667 0.6667 0.0108(3) Uani d S 1 4
V V1 0.3333 -0.3333 0.75329(5) 0.0072(3) Uani d S 1 6
O O1 0.3333 -0.3333 0.8323(3) 0.0281(14) Uani d S 1 6
O O2 0.4955(3) 0.5045(3) 0.72806(14) 0.0110(6) Uani d S 1 2
O O3 1.0000 1.0000 0.71082(19) 0.0053(9) Uani d SD 1 6
H H1 1.0000 1.0000 0.7494(10) 0.008 Uiso d SD 1 6
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 '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'
Ba Ba -0.3244 2.2819 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O2 Ba1 O2 32_556 33_546 65.14(9)
O2 Ba1 O2 32_556 31_656 65.14(9)
O2 Ba1 O2 33_546 31_656 65.14(9)
O2 Ba1 O2 32_556 2_655 179.9990(10)
O2 Ba1 O2 33_546 2_655 114.86(10)
O2 Ba1 O2 31_656 2_655 114.86(9)
O2 Ba1 O2 32_556 3_665 114.86(10)
O2 Ba1 O2 33_546 3_665 180.00(10)
O2 Ba1 O2 31_656 3_665 114.86(9)
O2 Ba1 O2 2_655 3_665 65.14(9)
O2 Ba1 O2 32_556 . 114.86(9)
O2 Ba1 O2 33_546 . 114.86(9)
O2 Ba1 O2 31_656 . 180.0
O2 Ba1 O2 2_655 . 65.14(9)
O2 Ba1 O2 3_665 . 65.14(9)
O2 Ba1 O1 32_556 31_656 51.20(11)
O2 Ba1 O1 33_546 31_656 107.81(8)
O2 Ba1 O1 31_656 31_656 107.81(8)
O2 Ba1 O1 2_655 31_656 128.80(11)
O2 Ba1 O1 3_665 31_656 72.19(8)
O2 Ba1 O1 . 31_656 72.19(8)
O2 Ba1 O1 32_556 31_546 107.81(8)
O2 Ba1 O1 33_546 31_546 51.20(11)
O2 Ba1 O1 31_656 31_546 107.81(8)
O2 Ba1 O1 2_655 31_546 72.19(8)
O2 Ba1 O1 3_665 31_546 128.80(11)
O2 Ba1 O1 . 31_546 72.19(8)
O1 Ba1 O1 31_656 31_546 119.997(2)
O2 Ba1 O1 32_556 . 128.80(11)
O2 Ba1 O1 33_546 . 72.19(8)
O2 Ba1 O1 31_656 . 72.19(8)
O2 Ba1 O1 2_655 . 51.20(11)
O2 Ba1 O1 3_665 . 107.81(8)
O2 Ba1 O1 . . 107.81(8)
O1 Ba1 O1 31_656 . 180.0
O1 Ba1 O1 31_546 . 60.004(3)
O2 Ba1 O1 32_556 1_665 72.19(8)
O2 Ba1 O1 33_546 1_665 128.80(11)
O2 Ba1 O1 31_656 1_665 72.19(8)
O2 Ba1 O1 2_655 1_665 107.81(8)
O2 Ba1 O1 3_665 1_665 51.20(11)
O2 Ba1 O1 . 1_665 107.81(8)
O1 Ba1 O1 31_656 1_665 60.004(3)
O1 Ba1 O1 31_546 1_665 180.0
O1 Ba1 O1 . 1_665 119.996(2)
O2 Ba1 O1 32_556 1_565 72.19(8)
O2 Ba1 O1 33_546 1_565 72.19(8)
O2 Ba1 O1 31_656 1_565 128.80(11)
O2 Ba1 O1 2_655 1_565 107.81(8)
O2 Ba1 O1 3_665 1_565 107.81(8)
O2 Ba1 O1 . 1_565 51.20(11)
O1 Ba1 O1 31_656 1_565 60.004(3)
O1 Ba1 O1 31_546 1_565 60.004(3)
O1 Ba1 O1 . 1_565 119.996(3)
O1 Ba1 O1 1_665 1_565 119.996(3)
O2 Ba1 O1 32_556 31_646 107.81(8)
O2 Ba1 O1 33_546 31_646 107.81(8)
O2 Ba1 O1 31_656 31_646 51.20(11)
O2 Ba1 O1 2_655 31_646 72.19(8)
O2 Ba1 O1 3_665 31_646 72.19(8)
O2 Ba1 O1 . 31_646 128.80(11)
O1 Ba1 O1 31_656 31_646 119.996(3)
O1 Ba1 O1 31_546 31_646 119.996(3)
O1 Ba1 O1 . 31_646 60.004(2)
O1 Ba1 O1 1_665 31_646 60.004(2)
O1 Ba1 O1 1_565 31_646 180.0
O3 Co1 O3 25_666 . 179.9990(10)
O3 Co1 O2 25_666 25_666 93.05(9)
O3 Co1 O2 . 25_666 86.95(9)
O3 Co1 O2 25_666 27_556 93.05(9)
O3 Co1 O2 . 27_556 86.95(9)
O2 Co1 O2 25_666 27_556 89.46(15)
O3 Co1 O2 25_666 . 86.95(9)
O3 Co1 O2 . . 93.05(9)
O2 Co1 O2 25_666 . 180.0
O2 Co1 O2 27_556 . 90.54(15)
O3 Co1 O2 25_666 3_665 86.95(9)
O3 Co1 O2 . 3_665 93.05(9)
O2 Co1 O2 25_666 3_665 90.54(15)
O2 Co1 O2 27_556 3_665 179.998(2)
O2 Co1 O2 . 3_665 89.46(15)
O3 Co1 Co1 25_666 2_765 139.56(7)
O3 Co1 Co1 . 2_765 40.44(7)
O2 Co1 Co1 25_666 2_765 46.75(5)
O2 Co1 Co1 27_556 2_765 91.07(7)
O2 Co1 Co1 . 2_765 133.25(5)
O2 Co1 Co1 3_665 2_765 88.93(6)
O3 Co1 Co1 25_666 3_675 139.56(7)
O3 Co1 Co1 . 3_675 40.44(7)
O2 Co1 Co1 25_666 3_675 91.07(6)
O2 Co1 Co1 27_556 3_675 46.75(5)
O2 Co1 Co1 . 3_675 88.93(6)
O2 Co1 Co1 3_665 3_675 133.25(5)
Co1 Co1 Co1 2_765 3_675 60.0
O1 V1 O2 . 3 107.69(10)
O1 V1 O2 . 2_655 107.69(10)
O2 V1 O2 3 2_655 111.20(9)
O1 V1 O2 . 1_545 107.69(10)
O2 V1 O2 3 1_545 111.20(9)
O2 V1 O2 2_655 1_545 111.20(9)
O1 V1 Co1 . 3 121.589(17)
O2 V1 Co1 3 3 30.46(5)
O2 V1 Co1 2_655 3 122.94(9)
O2 V1 Co1 1_545 3 80.84(5)
V1 O1 Ba1 . . 90.36(9)
V1 O1 Ba1 . 1_445 90.36(9)
Ba1 O1 Ba1 . 1_445 119.996(2)
V1 O1 Ba1 . 1_545 90.36(9)
Ba1 O1 Ba1 . 1_545 119.996(2)
Ba1 O1 Ba1 1_445 1_545 119.996(2)
V1 O2 Co1 1_565 . 125.37(10)
V1 O2 Co1 1_565 2_655 125.37(10)
Co1 O2 Co1 . 2_655 86.49(10)
V1 O2 Ba1 1_565 . 110.75(13)
Co1 O2 Ba1 . . 102.04(9)
Co1 O2 Ba1 2_655 . 102.04(9)
V1 O2 Co1 1_565 3_565 70.84(6)
Co1 O2 Co1 . 3_565 122.49(11)
Co1 O2 Co1 2_655 3_565 54.58(4)
Ba1 O2 Co1 . 3_565 124.25(4)
V1 O2 Co1 1_565 3_675 70.84(6)
Co1 O2 Co1 . 3_675 54.58(4)
Co1 O2 Co1 2_655 3_675 122.49(11)
Ba1 O2 Co1 . 3_675 124.25(4)
Co1 O2 Co1 3_565 3_675 109.18(7)
Co1 O3 Co1 . 3_675 99.12(13)
Co1 O3 Co1 . 2_765 99.12(13)
Co1 O3 Co1 3_675 2_765 99.12(13)
Co1 O3 Ba1 . 1_565 129.65(4)
Co1 O3 Ba1 3_675 1_565 65.48(6)
Co1 O3 Ba1 2_765 1_565 129.65(4)
Co1 O3 Ba1 . 1_665 129.65(4)
Co1 O3 Ba1 3_675 1_665 129.65(4)
Co1 O3 Ba1 2_765 1_665 65.48(6)
Ba1 O3 Ba1 1_565 1_665 87.54(6)
Co1 O3 Ba1 . . 65.48(6)
Co1 O3 Ba1 3_675 . 129.65(4)
Co1 O3 Ba1 2_765 . 129.65(4)
Ba1 O3 Ba1 1_565 . 87.54(6)
Ba1 O3 Ba1 1_665 . 87.54(6)
Co1 O3 Ba1 . 13_554 61.50(10)
Co1 O3 Ba1 3_675 13_554 61.50(10)
Co1 O3 Ba1 2_765 13_554 61.50(10)
Ba1 O3 Ba1 1_565 13_554 126.99(4)
Ba1 O3 Ba1 1_665 13_554 126.99(4)
Ba1 O3 Ba1 . 13_554 126.99(4)
Co1 O3 H1 . . 118.50(10)
Co1 O3 H1 3_675 . 118.50(10)
Co1 O3 H1 2_765 . 118.50(11)
Ba1 O3 H1 1_565 . 53.01(4)
Ba1 O3 H1 1_665 . 53.01(5)
Ba1 O3 H1 . . 53.01(4)
Ba1 O3 H1 13_554 . 180.000(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ba1 O2 32_556 2.824(3) y
Ba1 O2 33_546 2.824(3) y
Ba1 O2 31_656 2.824(3) y
Ba1 O2 2_655 2.824(3) y
Ba1 O2 3_665 2.824(3) y
Ba1 O2 . 2.824(3) y
Ba1 O1 31_656 3.4186(5) y
Ba1 O1 31_546 3.4186(5) y
Ba1 O1 . 3.4186(5) y
Ba1 O1 1_665 3.4186(5) y
Ba1 O1 1_565 3.4186(5) y
Ba1 O1 31_646 3.4186(5) y
Co1 O3 25_666 1.9449(19) y
Co1 O3 . 1.9449(19) y
Co1 O2 25_666 2.161(2) y
Co1 O2 27_556 2.161(2) y
Co1 O2 . 2.161(2) y
Co1 O2 3_665 2.161(2) y
Co1 Co1 2_655 2.9605(4) y
V1 O1 . 1.661(6) y
V1 O2 3 1.745(3) y
V1 O2 2_655 1.745(3) y
V1 O2 1_545 1.745(3) y
O3 O1 31_656 2.596(7) ?
O3 H1 . 0.81(2) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H1 O1 31_656 0.81(2) 1.79(2) 2.596(7) 180.00 yes
