Stereo-Active Lone-Pair Control on the Ferromagnetic Behavior in VO(SeO2OH)2: A New Acentric Ferromagnetic Material
Kim, Sang-Hwan; Yeon, Jeongho; Sefat, Athena S.; Mandrus, David G.; Halasyamani, P. Shiv; Chemistry of Materials 22 (2010) 6665–; doi:10.1021/cm102659w

data_4000922
_publ_section_title
;
 Stereo-Active Lone-Pair Control on the Ferromagnetic Behavior in
 VO(SeO2OH)2: A New Acentric Ferromagnetic Material
;
_journal_issue                   24
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6665
_journal_paper_doi               10.1021/cm102659w
_journal_volume                  22
_journal_year                    2010
_chemical_absolute_configuration unk
_chemical_formula_sum            'H2 O7 Se2 V'
_chemical_formula_weight         322.88
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.9181(3)
_cell_length_b                   8.9181(3)
_cell_length_c                   7.9708(6)
_cell_measurement_temperature    296(2)
_cell_volume                     633.94(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3823
_diffrn_reflns_theta_full        28.82
_diffrn_reflns_theta_max         28.82
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    13.029
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale violet'
_exptl_crystal_density_diffrn    3.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.010(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         796
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0125
_refine_ls_shift/su_max          0.155
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0183P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0303
_reflns_number_gt                623
_reflns_number_total             796
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm102659w_si_002.cif
_cod_data_source_block           VO(SeO2OH)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P -4 2(1) c'
_cod_original_formula_sum        'H2 O7 Se2 V1'
_cod_database_code               4000922