Frustrated magnetism in the S=1 kagome lattice BaNi3(OH)2(VO4)2
Danna E. Freedman; Robin Chisnell; Tyrel M. McQueen; Young S. Lee; Christophe Payen; Daniel G. Nocera; Chem.Commun. 48 (2012) 64–; doi:10.1039/c1cc14731e

data_7107111
_publ_section_title
;
 Frustrated magnetism in the S=1 kagome lattice BaNi3(OH)2(VO4)2
;
_journal_name_full               Chem.Commun.
_journal_page_first              64
_journal_paper_doi               10.1039/c1cc14731e
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'Ba2 H4 Ni6 O20 V4'
_chemical_formula_weight         1154.73
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'Created with Diamond(www.crystalimpact.com)'
_cell_angle_alpha                90.00(6)
_cell_angle_beta                 117.01(4)
_cell_angle_gamma                90.00(8)
_cell_formula_units_Z            1
_cell_length_a                   10.213(6)
_cell_length_b                   5.816(3)
_cell_length_c                   7.888(4)
_cell_measurement_reflns_used    155
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      5
_cell_volume                     417.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54060
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            155
_diffrn_reflns_theta_full        39.65
_diffrn_reflns_theta_max         39.65
_diffrn_reflns_theta_min         6.29
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  none
_exptl_absorpt_correction_T_min  none
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       powder
_exptl_crystal_F_000             536
_exptl_crystal_size_max          powder
_exptl_crystal_size_mid          powder
_exptl_crystal_size_min          powder
_refine_diff_density_max         4.090
_refine_diff_density_min         -3.494
_refine_diff_density_rms         0.752
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.662
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         147
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      3.647
_refine_ls_R_factor_all          0.1325
_refine_ls_R_factor_gt           0.1306
_refine_ls_shift/su_max          1.149
_refine_ls_shift/su_mean         0.068
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3297
_refine_ls_wR_factor_ref         0.3308
_reflns_number_gt                145
_reflns_number_total             147
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc14731e.txt
_cod_data_source_block           nives
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        'H4 Ba2 Ni6 O20 V4'
_cod_database_code               7107111