Micro- and nanostructured layered-kagome zinc orthovanadate BaZn3(VO4)2(OH)2
HADRANE, Bachchar; Deniard, Philippe; Gautier, Nicolas; Paris, Michael; Payen, Christophe; Dessapt, Rémi; Dalton Transactions  (2023) –; doi:10.1039/D3DT03117A

data_7714351
_publ_section_title
;
 Micro- and nanostructured layered-kagome zinc orthovanadate
 BaZn3(VO4)2(OH)2
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT03117A
_journal_year                    2023
_chemical_formula_sum            'Ba H2 O10 V2 Zn3'
_chemical_formula_weight         597.4
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_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                   5.97318(18)
_cell_length_b                   5.97318(18)
_cell_length_c                   20.9890(6)
_cell_measurement_temperature    293
_cell_volume                     648.54(3)
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Bruker D8 Advance'
_diffrn_measurement_device_type  Bragg-Brentano
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.540593
_exptl_absorpt_coefficient_mu    61.945
_exptl_crystal_density_diffrn    4.5886
_exptl_crystal_F_000             816
_pd_meas_2theta_range_inc        0.013
_pd_meas_2theta_range_max        89.731
_pd_meas_2theta_range_min        5.000
_pd_meas_number_of_points        6458
_pd_proc_2theta_range_inc        0.013
_pd_proc_2theta_range_max        89.731
_pd_proc_2theta_range_min        10.984
_pd_proc_ls_background_function  '9 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.083052
_pd_proc_ls_prof_wR_expected     0.062474
_pd_proc_ls_prof_wR_factor       0.113356
_refine_diff_density_max         0.55
_refine_diff_density_min         -1.21
_refine_ls_goodness_of_fit_all   1.8146
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    0
_refine_ls_number_parameters     30
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0417
_refine_ls_wR_factor_gt          0.0417
_cod_data_source_file            d3dt03117a2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_Hall     '-R 3;-2"'
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Ba1 H2 O10 V2 Zn3'
_cod_database_code               7714351
_publcif_datablock.id            {a4e7ea09-8302-4719-8537-acdf769d1144}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
;
;