K~2~Mn(VO~3~)~4~, a New Three-Dimensional Potassium Manganese(II) Polyvanadate
Liao, J.-H.; Sigala, C.; Guyomard, D.; Piffard, Y.; Acta Crystallographica Section C 52 (1996) 283–284; doi:10.1107/S0108270195012509

data_2004492
_publ_section_title
;
 K~2~Mn(VO~3~)~4~, a New Three-Dimensional Potassium Manganese(II)
 Polyvanadate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              283
_journal_page_last               284
_journal_paper_doi               10.1107/S0108270195012509
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'K2 Mn(V O3)4'
_chemical_formula_moiety         'K2 Mn V4 O12'
_chemical_formula_sum            'K2 Mn O12 V4'
_chemical_formula_weight         528.9
_chemical_name_systematic
;
potassium manganese(II) polyvanadate
;
_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                90.0
_cell_angle_beta                 109.678(8)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.1678(9)
_cell_length_b                   9.226(1)
_cell_length_c                   8.6395(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      10.3
_cell_volume                     613.02(11)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SHELXS-Plus XPREP (Sheldrick, 1991)'
_computing_molecular_graphics    'SHELXS-Plus XP'
_computing_publication_material  'SHELXS-Plus XPUB'
_computing_structure_refinement  'SHELXS-Plus XLS'
_computing_structure_solution    'SHELXS-Plus XS'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0682
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.668
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_type   '\y scan'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.865
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             502
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
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_refine_diff_density_min         -0.69
_refine_ls_abs_structure_details
;
;
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       0.00092(5)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_all   1.13
_refine_ls_goodness_of_fit_obs   1.24
_refine_ls_hydrogen_treatment    'H atoms fixed but included in calculation'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1279
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .054
_refine_ls_R_factor_obs          .037
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .039
_refine_ls_wR_factor_obs         .034
_reflns_number_observed          1279
_reflns_number_total             1790
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            du1131.cif
_cod_data_source_block           TOZ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)]' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/[\s^2^(F)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        613.00(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'K2 Mn V4 O12'
_cod_database_code               2004492