Ba[Co~3~(VO~4~)~2~(OH)~2~] with a regular Kagomé lattice
Dordević, Tamara; Karanović, Ljiljana; Acta Crystallographica Section C 69 (2013) 114–118; doi:10.1107/S0108270113001972

data_2018771
_publ_section_title
;
 Ba[Co~3~(VO~4~)~2~(OH)~2~] with a regular Kagom\'e 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-\m-hydroxydo-di-\m-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 <i>et al.</i>, 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 <i>et al.</i>, 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       '\f and \w'
_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 <i>et al.</i>, 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0326P)^2^+3.6751P] where P=(Fo^2^+2Fc^2^)/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>2\s(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