#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/44/2004492.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004492
loop_
_publ_author_name
'Liao, J.-H.'
'Sigala, C.'
'Guyomard, D.'
'Piffard, Y.'
_publ_section_title
;
 K₂Mn(VO₃)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       ω
_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
_diffrn_reflns_number            2501
_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
_refine_diff_density_max         0.88
_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/[σ²(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
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2-x,1/2+y,1/2-z
-1/2+x,-1/2-y,-1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
Mn 0.0090(10) 0.0110(10) 0.0090(10) 0.0010(10) 0.0040(10) 0.0010(10) Mn
V(1) 0.0090(10) 0.0130(10) 0.0100(10) 0.0010(10) 0.0040(10) 0.0010(10) V
V(2) 0.0120(10) 0.0150(10) 0.0120(10) 0.0010(10) 0.0060(10) 0.0000(10) V
K 0.0250(10) 0.0230(10) 0.0230(10) 0.0020(10) 0.0150(10) 0.0000(10) K
O(1) 0.022(2) 0.020(2) 0.0120(10) 0.003(2) 0.0040(10) -0.0030(10) O
O(2) 0.021(2) 0.023(2) 0.016(2) 0.007(2) 0.0080(10) 0.0090(10) O
O(3) 0.021(2) 0.019(2) 0.023(2) 0.008(2) 0.009(2) 0.0050(10) O
O(5) 0.018(2) 0.024(2) 0.019(2) 0.003(2) 0.0100(10) -0.001(2) O
O(4) 0.025(2) 0.037(2) 0.023(2) -0.014(2) 0.012(2) -0.009(2) O
O(6) 0.035(3) 0.022(2) 0.038(2) -0.015(2) 0.012(2) -0.003(2) O
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_type_symbol
Mn 0.5000 0.5000 0.5000 0.010(1) Uij Mn
V(1) 0.8332(1) 0.7876(1) 0.6208(1) 0.010(1) Uij V
V(2) 0.6988(1) 0.9419(1) 0.2395(1) 0.012(1) Uij V
K 0.1413(2) 0.8021(1) 0.4072(1) 0.022(1) Uij K
O(1) 0.8158(5) 0.9092(4) 0.4559(4) 0.018(1) Uij O
O(2) 0.8492(5) 0.8832(4) 0.7876(4) 0.020(1) Uij O
O(3) 0.6613(5) 0.6832(4) 0.5864(4) 0.020(1) Uij O
O(5) 0.8339(4) 0.9254(4) 0.1349(4) 0.019(1) Uij O
O(4) 1.0239(5) 0.6838(4) 0.6558(4) 0.027(1) Uij O
O(6) 0.6275(6) 1.1057(4) 0.2269(5) 0.032(2) Uij O
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K .179 .250 International_Tables_Vol_IV_Table_2.3.1
O .008 .006 International_Tables_Vol_IV_Table_2.3.1
Mn .295 .729 International_Tables_Vol_IV_Table_2.3.1
V .267 .530 International_Tables_Vol_IV_Table_2.3.1
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
3 3 0
0 2 4
2 0 2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O(3) Mn O(2) 1_555 1_555 3_646 89.40(10) yes
O(3) Mn O(2) 1_555 1_555 4_575 90.60(10) yes
O(2) Mn O(2) 3_646 1_555 4_575 180.00(10) yes
O(3) Mn O(3) 1_555 1_555 2_666 180.00(10) yes
O(2) Mn O(3) 3_646 1_555 2_666 90.60(10) ?
O(2) Mn O(3) 4_575 1_555 2_666 89.40(10) ?
O(3) Mn O(5) 1_555 1_555 3_645 90.80(10) yes
O(2) Mn O(5) 3_646 1_555 3_645 91.00(10) yes
O(2) Mn O(5) 4_575 1_555 3_645 89.00(10) yes
O(3) Mn O(5) 2_666 1_555 3_645 89.20(10) ?
O(3) Mn O(5) 1_555 1_555 4_576 89.20(10) yes
O(2) Mn O(5) 3_646 1_555 4_576 89.00(10) ?
O(2) Mn O(5) 4_575 1_555 4_576 91.00(10) ?
O(3) Mn O(5) 2_666 1_555 4_576 90.80(10) ?
O(5) Mn O(5) 3_645 1_555 4_576 180.00(10) yes
O(1) V(1) O(2) 1_555 1_555 1_555 108.8(2) yes
O(1) V(1) O(3) 1_555 1_555 1_555 113.0(2) yes
O(2) V(1) O(3) 1_555 1_555 1_555 106.3(2) yes
O(1) V(1) O(4) 1_555 1_555 1_555 107.8(2) yes
O(2) V(1) O(4) 1_555 1_555 1_555 109.5(2) yes
O(3) V(1) O(4) 1_555 1_555 1_555 111.3(2) yes
O(1) V(2) O(5) 1_555 1_555 1_555 109.3(2) yes
O(1) V(2) O(6) 1_555 1_555 1_555 106.2(2) yes
O(5) V(2) O(6) 1_555 1_555 1_555 110.0(2) yes
O(1) V(2) O(4) 1_555 1_555 4_575 112.4(2) yes
O(5) V(2) O(4) 1_555 1_555 4_575 108.0(2) yes
O(6) V(2) O(4) 1_555 1_555 4_575 111.0(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn O(3) 1_555 1_555 2.118(4) yes
Mn O(3) 1_555 2_666 2.118(4) ?
Mn O(2) 1_555 3_646 2.128(3) yes
Mn O(2) 1_555 4_575 2.128(3) ?
Mn O(5) 1_555 3_645 2.175(4) yes
Mn O(5) 1_555 4_576 2.175(4) ?
V(1) O(1) 1_555 1_555 1.781(3) yes
V(1) O(2) 1_555 1_555 1.657(4) yes
V(1) O(3) 1_555 1_555 1.645(4) yes
V(1) O(4) 1_555 1_555 1.765(4) yes
V(2) O(1) 1_555 1_555 1.817(3) yes
V(2) O(5) 1_555 1_555 1.654(4) yes
V(2) O(6) 1_555 1_555 1.610(4) yes
V(2) O(4) 1_555 4_575 1.792(4) yes
K O(6) 1_555 3_545 2.780(4) yes
K O(1) 1_555 1_455 2.994(4) yes
K O(1) 1_555 2_676 2.887(4) yes
K O(2) 1_555 4_575 2.837(4) yes
K O(3) 1_555 4_575 2.836(4) yes
K O(5) 1_555 4_576 2.944(3) yes
K O(5) 1_555 1_455 3.026(3) yes
K O(4) 1_555 1_455 2.848(4) yes
