#------------------------------------------------------------------------------
#$Date: 2016-02-21 11:56:54 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176809 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/03/2240333.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_2240333
loop_
_publ_author_name
'Bouzidi, Chahira'
'Frigui, Wafa'
'Zid, Mohamed Faouzi'
_publ_section_title
;
 Structure cristalline de type alluaudite KNa₅Mn₃(MoO₄)₆
;
_journal_coeditor_code           BR2245
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              69
_journal_page_last               72
_journal_paper_doi               10.1107/S2056989014027030
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'K Na5 Mn3 (Mo O4)6'
_chemical_formula_moiety         'Mn3 Mo6 O24, K Na5'
_chemical_formula_structural     'K Na5 Mn3 (Mo O4)6'
_chemical_formula_sum            'K Mn3 Mo6 Na5 O24'
_chemical_formula_weight         1278.51
_chemical_name_systematic
;
Potassium pentasodium trimanganese hexakis(molybdate)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.437(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.8943(8)
_cell_length_b                   13.6295(9)
_cell_length_c                   7.1809(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1166.46(16)
_computing_cell_refinement
;
CAD-4 EXPRESS (Duisenberg, 1992; Macíček & Yordanov, 1992)
;
_computing_data_collection
;
CAD-4 EXPRESS (Duisenberg, 1992; Macíček & Yordanov, 1992)
;
_computing_data_reduction
;
XCAD4 (Harms & Wocadlo, 1995)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2001)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2955
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.053
_exptl_absorpt_correction_T_max  0.413
_exptl_absorpt_correction_T_min  0.303
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North et al., 1968)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1186
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.574
_refine_ls_extinction_coef       0.00373(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0209
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0194P)²+2.2536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0551
_reflns_number_gt                1155
_reflns_number_total             1266
_reflns_threshold_expression     I>2/s(I)
_cod_data_source_file            br2245sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2240333
_cod_database_fobs_code          2240333
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Mo Mo1 0.76468(2) 0.61059(2) 0.87380(4) 0.01636(12) Uani d . 1 1
Mo Mo2 0.0000 0.78727(3) 0.7500 0.01521(13) Uani d S 1 2
Mn Mn1 0.78663(5) 0.65843(5) 0.37656(9) 0.01657(15) Uani d P 0.75 1
Na Na3 0.78663(5) 0.65843(5) 0.37656(9) 0.01657(15) Uani d P 0.25 1
Na Na1 0.0000 0.76259(17) 0.2500 0.0243(5) Uani d S 1 2
Na Na2 0.5000 0.5000 0.5000 0.0539(8) Uani d S 1 2
K K1 0.0000 0.4921(3) 0.2500 0.0512(8) Uani d SP 0.50 2
O O1 0.0426(2) 0.7148(2) 0.9703(3) 0.0222(5) Uani d . 1 1
O O2 0.8937(2) 0.8681(2) 0.7505(4) 0.0311(6) Uani d . 1 1
O O3 0.7807(2) 0.6818(2) 0.6776(3) 0.0252(6) Uani d . 1 1
O O4 0.8271(2) 0.6698(2) 1.1086(3) 0.0251(6) Uani d . 1 1
O O5 0.8292(3) 0.4957(2) 0.8897(4) 0.0341(7) Uani d . 1 1
O O6 0.6219(2) 0.5916(2) 0.8139(4) 0.0322(6) Uani d . 1 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 4 -4
4 4 -4
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_3
_geom_angle
O6 Mo1 O5 . . 108.25(14)
O6 Mo1 O4 . . 110.96(14)
O5 Mo1 O4 . . 108.31(14)
O6 Mo1 O3 . . 108.39(13)
O5 Mo1 O3 . . 109.94(14)
O4 Mo1 O3 . . 110.96(12)
O2 Mo2 O2 2_656 1_455 102.44(19)
O2 Mo2 O1 2_656 2_556 108.96(13)
O2 Mo2 O1 1_455 2_556 112.10(12)
O2 Mo2 O1 2_656 . 112.10(12)
O2 Mo2 O1 1_455 . 108.96(13)
O1 Mo2 O1 2_556 . 111.93(18)
O5 Mn1 O2 6_565 7_666 93.99(11)
O5 Mn1 O4 6_565 1_554 88.00(11)
O2 Mn1 O4 7_666 1_554 102.61(11)
O5 Mn1 O1 6_565 2_656 97.38(11)
O2 Mn1 O1 7_666 2_656 167.33(11)
O4 Mn1 O1 1_554 2_656 83.41(9)
O5 Mn1 O3 6_565 . 101.53(11)
O2 Mn1 O3 7_666 . 90.23(11)
O4 Mn1 O3 1_554 . 163.52(11)
O1 Mn1 O3 2_656 . 82.06(10)
O5 Mn1 O3 6_565 7_666 171.99(11)
O2 Mn1 O3 7_666 7_666 79.30(10)
O4 Mn1 O3 1_554 7_666 89.19(10)
O1 Mn1 O3 2_656 7_666 89.75(10)
O3 Mn1 O3 . 7_666 83.02(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 O6 . 1.743(3) y
Mo1 O5 . 1.757(3) y
Mo1 O4 . 1.762(2) y
Mo1 O3 . 1.787(3) y
Mo2 O2 2_656 1.759(3) y
Mo2 O2 1_455 1.759(3) y
Mo2 O1 2_556 1.766(2) y
Mo2 O1 . 1.766(2) ?
Mn1 O5 6_565 2.164(3) y
Mn1 O2 7_666 2.180(3) y
Mn1 O4 1_554 2.182(3) y
Mn1 O1 2_656 2.191(3) y
Mn1 O3 . 2.215(2) y
Mn1 O3 7_666 2.321(3) y
Na1 O1 1_554 2.367(2) y
Na1 O1 2_556 2.367(2) y
Na1 O4 1_454 2.424(3) y
Na1 O4 2_656 2.424(3) y
Na1 O6 8_465 2.466(4) y
Na1 O6 7_566 2.466(4) y
Na2 O6 5_666 2.531(3) y
Na2 O6 . 2.531(3) y
Na2 O2 8_465 2.538(3) y
Na2 O2 4_646 2.538(3) y
Na2 O6 6_565 2.724(3) y
Na2 O6 2_656 2.724(3) y
K1 O5 2_656 2.683(3) y
K1 O5 1_454 2.683(3) y
K1 O5 5_666 2.751(3) y
K1 O5 6_465 2.751(3) y
K1 O1 5_566 3.177(5) y
K1 O1 6_565 3.177(5) y
K1 O4 2_656 3.184(4) y
K1 O4 1_454 3.184(4) y
