#------------------------------------------------------------------------------
#$Date: 2021-04-01 12:24:12 +0300 (Thu, 01 Apr 2021) $
#$Revision: 263528 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/14/1561431.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1561431
loop_
_publ_author_name
'Ben Smida, Youssef'
'Marzouki, Riadh'
'Georges, Samuel'
'Kutteh, Ramzi'
'Avdeev, Maxim'
'Guesmi, Abderrahmen'
'Zid, Mohamed Faouzi'
_publ_section_title
;
 Synthesis, crystal structure, electrical properties, and sodium transport
 pathways of the new arsenate Na4Co7(AsO4)6
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              8
_journal_page_last               16
_journal_paper_doi               10.1016/j.jssc.2016.04.005
_journal_volume                  239
_journal_year                    2016
_chemical_formula_moiety         'As6 Co7 O24, 4(Na0.50),2(Na0.50), 2(Na0.50)'
_chemical_formula_sum            'As6 Co7 Na4 O24'
_chemical_formula_weight         1337.99
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.545(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.7098(10)
_cell_length_b                   14.7837(10)
_cell_length_c                   6.6845(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1019.65(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 Version 2.1 (Brandenburg & Putz, 2001)'
_computing_publication_material
'WinGX Version 1.64.05 (Farrugia, 1999) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2596
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    15.424
_exptl_absorpt_correction_T_max  0.1891
_exptl_absorpt_correction_T_min  0.0838
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al.,1968)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    4.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1246
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       0.00245(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0203
_refine_ls_shift/su_max          0.000
_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+2.1795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0510
_reflns_number_gt                1049
_reflns_number_total             1158
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            JSSC-2016-239-8.cif
_cod_data_source_block           you26
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1561431
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.09877(3) 0.18262(2) 0.29219(5) 0.00691(12) Uani 1 1 d . . .
As2 As 0.67251(4) 0.0000 0.92814(8) 0.00895(14) Uani 1 2 d S . .
Co1 Co 0.82052(4) 0.18195(3) 0.18125(7) 0.00716(13) Uani 1 1 d . . .
Co2 Co 0.0000 0.0000 0.0000 0.0088(2) Uani 1 4 d S . .
Co3 Co 0.5000 0.16184(5) 0.0000 0.01281(17) Uani 1 2 d S . .
Na1 Na 0.0794(3) 0.3872(2) 0.4958(5) 0.0217(7) Uani 0.50 1 d P . .
Na2 Na 0.3168(4) 0.0000 0.5729(7) 0.0237(10) Uani 0.50 2 d SP . .
Na3 Na 0.0574(5) 0.0000 0.5138(7) 0.0293(12) Uani 0.50 2 d SP . .
O1 O 0.9859(2) 0.09905(17) 0.2170(3) 0.0094(5) Uani 1 1 d . . .
O2 O 0.1878(2) 0.20997(18) 0.1267(4) 0.0132(5) Uani 1 1 d . . .
O3 O 0.5453(3) 0.0000 0.7212(5) 0.0167(8) Uani 1 2 d S . .
O4 O 0.9953(2) 0.27282(18) 0.2689(4) 0.0115(5) Uani 1 1 d . . .
O5 O 0.1943(2) 0.15681(19) 0.5258(3) 0.0122(5) Uani 1 1 d . . .
O6 O 0.8078(3) 0.0000 0.8512(6) 0.0167(8) Uani 1 2 d S . .
O7 O 0.6658(2) 0.90851(18) 0.0810(4) 0.0118(5) Uani 1 1 d . . .
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
3 -5 0
1 -5 3
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O5 As1 O2 110.85(12) . .
O5 As1 O1 108.58(12) . 1_455
O2 As1 O1 117.32(11) . 1_455
O5 As1 O4 118.89(12) . 1_455
O2 As1 O4 102.62(12) . 1_455
O1 As1 O4 98.44(12) 1_455 1_455
O3 As2 O6 109.31(19) . .
O3 As2 O7 109.96(11) . 6_566
O6 As2 O7 111.42(11) . 6_566
O3 As2 O7 109.96(11) . 1_546
O6 As2 O7 111.42(11) . 1_546
O7 As2 O7 104.70(17) 6_566 1_546
O5 Co1 O2 173.29(9) 2_656 2_655
O5 Co1 O7 86.13(10) 2_656 6_565
O2 Co1 O7 89.45(10) 2_655 6_565
O5 Co1 O2 94.71(10) 2_656 8
O2 Co1 O2 80.18(10) 2_655 8
O7 Co1 O2 89.39(10) 6_565 8
O5 Co1 O1 93.68(10) 2_656 .
O2 Co1 O1 92.26(9) 2_655 .
O7 Co1 O1 103.48(10) 6_565 .
O2 Co1 O1 165.08(10) 8 .
O5 Co1 O4 97.58(9) 2_656 .
O2 Co1 O4 87.16(10) 2_655 .
O7 Co1 O4 174.81(9) 6_565 .
O2 Co1 O4 93.90(10) 8 .
O1 Co1 O4 72.75(10) . .
O6 Co2 O6 180.00(9) 5_656 1_454
O6 Co2 O1 84.97(10) 5_656 1_455
O6 Co2 O1 95.03(10) 1_454 1_455
O6 Co2 O1 95.03(10) 5_656 5_655
O6 Co2 O1 84.97(10) 1_454 5_655
O1 Co2 O1 180.00(17) 1_455 5_655
O6 Co2 O1 84.97(10) 5_656 6_455
O6 Co2 O1 95.03(10) 1_454 6_455
O1 Co2 O1 88.70(13) 1_455 6_455
O1 Co2 O1 91.30(13) 5_655 6_455
O6 Co2 O1 95.03(10) 5_656 2_655
O6 Co2 O1 84.97(10) 1_454 2_655
O1 Co2 O1 91.30(13) 1_455 2_655
O1 Co2 O1 88.70(13) 5_655 2_655
O1 Co2 O1 180.00(10) 6_455 2_655
O7 Co3 O7 117.43(15) 5_665 6_565
O7 Co3 O4 104.65(10) 5_665 8_455
O7 Co3 O4 103.63(9) 6_565 8_455
O7 Co3 O4 103.63(9) 5_665 7_655
O7 Co3 O4 104.65(10) 6_565 7_655
O4 Co3 O4 123.86(15) 8_455 7_655
O4 Na1 O3 148.33(19) 1_455 3_455
O4 Na1 O3 93.26(13) 1_455 7_556
O3 Na1 O3 74.55(17) 3_455 7_556
O4 Na1 O5 89.16(14) 1_455 7_556
O3 Na1 O5 122.20(16) 3_455 7_556
O3 Na1 O5 122.19(18) 7_556 7_556
O4 Na1 O4 77.77(15) 1_455 2_656
O3 Na1 O4 86.96(14) 3_455 2_656
O3 Na1 O4 128.16(17) 7_556 2_656
O5 Na1 O4 108.78(14) 7_556 2_656
O3 Na2 O5 118.16(10) . 6
O3 Na2 O5 118.16(10) . .
O5 Na2 O5 122.8(2) 6 .
O3 Na2 O7 79.16(14) . 5_666
O5 Na2 O7 118.05(17) 6 5_666
O5 Na2 O7 64.63(9) . 5_666
O3 Na2 O7 79.16(14) . 2_646
O5 Na2 O7 64.63(9) 6 2_646
O5 Na2 O7 118.05(17) . 2_646
O7 Na2 O7 61.57(14) 5_666 2_646
O3 Na2 O3 67.02(17) . 5_656
O5 Na2 O3 105.00(12) 6 5_656
O5 Na2 O3 105.00(12) . 5_656
O7 Na2 O3 134.29(15) 5_666 5_656
O7 Na2 O3 134.29(15) 2_646 5_656
O3 Na2 O6 125.5(2) . 5_656
O5 Na2 O6 77.98(11) 6 5_656
O5 Na2 O6 77.98(11) . 5_656
O7 Na2 O6 142.33(12) 5_666 5_656
O7 Na2 O6 142.33(12) 2_646 5_656
O3 Na2 O6 58.49(13) 5_656 5_656
O1 Na3 O1 74.50(18) 6_455 1_455
O1 Na3 O1 151.7(2) 6_455 2_656
O1 Na3 O1 99.18(13) 1_455 2_656
O1 Na3 O1 99.18(13) 6_455 5_656
O1 Na3 O1 151.7(2) 1_455 5_656
O1 Na3 O1 73.11(18) 2_656 5_656
O1 Na3 O5 125.9(2) 6_455 .
O1 Na3 O5 63.88(9) 1_455 .
O1 Na3 O5 71.24(9) 2_656 .
O1 Na3 O5 133.54(19) 5_656 .
O1 Na3 O5 63.88(9) 6_455 6
O1 Na3 O5 125.9(2) 1_455 6
O1 Na3 O5 133.54(19) 2_656 6
O1 Na3 O5 71.24(9) 5_656 6
O5 Na3 O5 116.1(2) . 6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
As1 O5 1.665(2) .
As1 O2 1.691(2) .
As1 O1 1.707(2) 1_455
As1 O4 1.714(3) 1_455
As2 O3 1.661(3) .
As2 O6 1.663(4) .
As2 O7 1.708(3) 6_566
As2 O7 1.708(3) 1_546
Co1 O5 2.041(2) 2_656
Co1 O2 2.078(2) 2_655
Co1 O7 2.095(2) 6_565
Co1 O2 2.105(3) 8
Co1 O1 2.115(2) .
Co1 O4 2.250(3) .
Co2 O6 2.032(3) 5_656
Co2 O6 2.032(3) 1_454
Co2 O1 2.095(2) 1_455
Co2 O1 2.095(2) 5_655
Co2 O1 2.095(2) 6_455
Co2 O1 2.095(2) 2_655
Co3 O7 2.003(2) 5_665
Co3 O7 2.003(2) 6_565
Co3 O4 2.053(2) 8_455
Co3 O4 2.053(2) 7_655
Na1 O4 2.289(4) 1_455
Na1 O3 2.341(4) 3_455
Na1 O3 2.373(4) 7_556
Na1 O5 2.551(4) 7_556
Na1 O4 2.579(4) 2_656
Na2 O3 2.382(5) .
Na2 O5 2.641(3) 6
Na2 O5 2.641(3) .
Na2 O7 2.643(4) 5_666
Na2 O7 2.643(4) 2_646
Na2 O3 2.758(6) 5_656
Na2 O6 2.791(6) 5_656
Na3 O1 2.419(4) 6_455
Na3 O1 2.419(4) 1_455
Na3 O1 2.459(5) 2_656
Na3 O1 2.459(5) 5_656
Na3 O5 2.733(4) .
Na3 O5 2.733(4) 6
