β-Vesignieite BaCu3V2O8(OH)2: a structurally perfect S = 1/2 kagomé antiferromagnet
Yoshida, Hiroyuki; Michiue, Yuichi; Takayama-Muromachi, Eiji; Isobe, Masaaki; Journal of Materials Chemistry 22 (2012) 18793–; doi:10.1039/c2jm32250a

data_7208608
_publ_section_title
;
 \b-Vesignieite BaCu3V2O8(OH)2: a structurally perfect S = 1/2 kagom\'e
 antiferromagnet
;
_journal_issue                   36
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              18793
_journal_paper_doi               10.1039/c2jm32250a
_journal_volume                  22
_journal_year                    2012
_chemical_formula_sum            'Ba Cu3 H2 O10 V2'
_chemical_formula_weight         591.9
_chemical_name_systematic        ' ?'
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   5.9295(10)
_cell_length_b                   5.9295(10)
_cell_length_c                   20.790(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      16.57
_cell_measurement_theta_min      15.29
_cell_volume                     633.03(19)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            2806
_diffrn_reflns_theta_full        40.16
_diffrn_reflns_theta_max         40.16
_diffrn_reflns_theta_min         2.95
_diffrn_standards_decay_%        0.45
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.178
_exptl_absorpt_correction_T_max  0.7217
_exptl_absorpt_correction_T_min  0.4918
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    4.6562
_exptl_crystal_description       plate
_exptl_crystal_F_000             813
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.05
_refine_diff_density_min         -1.36
_refine_ls_extinction_coef       118(16)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.83
_refine_ls_goodness_of_fit_ref   1.69
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    0
_refine_ls_number_parameters     31
_refine_ls_number_reflns         535
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.0072
_refine_ls_shift/su_mean         0.0019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.000004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0322
_refine_ls_wR_factor_ref         0.0337
_reflns_number_gt                424
_reflns_number_total             535
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2jm32250a.txt
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' 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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        633.0(2)
_cod_original_sg_symbol_Hall     '-R 3;-2"'
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Ba1 Cu3 H2 O10 V2'
_cod_database_code               7208608