Orbital Switching in a Frustrated Magnet
Yoshida, H.; Yamaura, J.; Isobe, M.; Nilsen, G. J.; Hiroi, Z.; Nature Communications 3 (2012) 860–865; doi:10.1038/ncomms1875

data_9016228
_publ_section_title
;
Orbital Switching in a Frustrated Magnet
;
_journal_name_full               'Nature Communications'
_journal_page_first              860
_journal_page_last               865
_journal_paper_doi               10.1038/ncomms1875
_journal_volume                  3
_journal_year                    2012
_chemical_compound_source        Synthetic
_chemical_formula_moiety         'Cu3 H2 O9 V2, 2(H2O)'
_chemical_formula_sum            'Cu3 H6 O11 V2'
_chemical_formula_weight         474.56
_chemical_name_mineral           Volborthite
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_audit_creation_method           teXsan
_cell_angle_alpha                90
_cell_angle_beta                 95.443(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6418(1)
_cell_length_b                   5.8485(1)
_cell_length_c                   14.4157(1)
_cell_measurement_reflns_used    12080
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      53.31
_cell_measurement_theta_min      2.83
_cell_volume                     893.17(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'APEX (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'Crystal Maker'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Superflip (Palatinus, 2007)'
_database_code_amcsd             0019037
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            12080
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         53.31
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    9.092
_exptl_absorpt_correction_T_max  0.9801
_exptl_absorpt_correction_T_min  0.7128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.43
_refine_diff_density_min         -1.55
_refine_ls_extinction_coef       0.0006
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_parameters     76
_refine_ls_number_reflns         4461
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^) + (0.0334P)^2^+1.7475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                4461
_reflns_number_total             4883
_reflns_threshold_expression     >2.0sigma(I)
_cod_original_formula_sum        'Cu3 V2 O11 H6'
_cod_database_code               9016228