Structural and Magnetic Properties of a New Type of Ordered Oxygen-Deficient Perovskite, KMnVO4
Yahia, H. Ben; Gaudin, E.; Lee, C.; Whangbo, M.-H.; Darriet, J.; Chemistry of Materials 19 (2007) 5563–; doi:10.1021/cm070452b

data_4001367
_publ_section_title
;
 Structural and Magnetic Properties of a New Type of Ordered
 Oxygen-Deficient Perovskite, KMnVO4
;
_journal_issue                   23
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5563
_journal_paper_doi               10.1021/cm070452b
_journal_volume                  19
_journal_year                    2007
_chemical_formula_moiety         'K Mn V O4'
_chemical_formula_structural     'K Mn V O4'
_chemical_formula_sum            'K Mn O4 V'
_chemical_formula_weight         209
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.45(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   12.081(7)
_cell_length_b                   5.645(2)
_cell_length_c                   23.804(12)
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      5
_cell_volume                     1578.8(13)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measurement_device_type  'Nonius CCD'
_diffrn_measurement_method       '/f scans + /w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            41278
_diffrn_reflns_theta_full        40.00
_diffrn_reflns_theta_max         40.00
_diffrn_reflns_theta_min         5.01
_exptl_absorpt_coefficient_mu    6.486
_exptl_absorpt_correction_T_max  0.688
_exptl_absorpt_correction_T_min  0.483
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.515(5)
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.064
_refine_diff_density_max         1.22
_refine_diff_density_min         -0.72
_refine_ls_extinction_coef       8825.971
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.31
_refine_ls_goodness_of_fit_ref   1.31
_refine_ls_number_parameters     254
_refine_ls_number_reflns         6818
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.0041
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0009I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0733
_reflns_number_gt                6818
_reflns_number_total             9753
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cm070452b-file003.cif
_cod_data_source_block           (I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4001367