#------------------------------------------------------------------------------
#$Date: 2021-04-27 11:22:41 +0300 (Tue, 27 Apr 2021) $
#$Revision: 264580 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/21/1562148.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_1562148
loop_
_publ_author_name
'Ben Smida, Y.'
'Marzouki, R.'
'Guesmi, A.'
'Georges, S.'
'Zid, M.F.'
_publ_section_title
;
 Synthesis, structural and electrical properties of a new cobalt arsenate
 NaCo2As3O10
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              132
_journal_page_last               139
_journal_paper_doi               10.1016/j.jssc.2014.09.029
_journal_volume                  221
_journal_year                    2015
_chemical_formula_moiety         'As3 Co2 O10, Na'
_chemical_formula_sum            'As3 Co2 Na O10'
_chemical_formula_weight         525.61
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                108.032(10)
_cell_angle_beta                 108.48(3)
_cell_angle_gamma                100.11(2)
_cell_formula_units_Z            2
_cell_length_a                   6.800(3)
_cell_length_b                   7.8168(10)
_cell_length_c                   8.718(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     398.2(2)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2333
_diffrn_reflns_theta_full        26.96
_diffrn_reflns_theta_max         26.96
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        1.4
_diffrn_standards_interval_count 120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    16.635
_exptl_absorpt_correction_T_max  0.600
_exptl_absorpt_correction_T_min  0.150
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al.,1968)'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    4.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       0.0054(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0216
_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)+(0.0229P)²+1.0541P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0551
_reflns_number_gt                1531
_reflns_number_total             1733
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            JSSC-2015-221-132.cif
_cod_data_source_block           you8
_cod_database_code               1562148
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.01338(7) 0.37458(5) 0.79074(5) 0.00627(12) Uani 1 1 d . . .
As2 As 0.45644(7) 0.25502(5) 0.16989(5) 0.00649(11) Uani 1 1 d . . .
As3 As 0.76509(7) 0.07417(5) 0.38061(5) 0.00708(12) Uani 1 1 d . . .
Co1 Co 0.10725(9) 0.83055(7) 0.93684(7) 0.00833(14) Uani 1 1 d . . .
Co2 Co 0.45051(9) 0.65025(7) 0.13961(7) 0.00839(14) Uani 1 1 d . . .
O1 O 0.8441(5) 0.2903(4) 0.8722(4) 0.0106(6) Uani 1 1 d . . .
O2 O 0.5689(5) 0.1989(4) 0.0232(4) 0.0089(6) Uani 1 1 d . . .
O3 O 0.2701(5) 0.3989(4) 0.9127(4) 0.0098(6) Uani 1 1 d . . .
O4 O 0.6242(5) 0.8770(4) 0.3741(4) 0.0110(6) Uani 1 1 d . . .
O5 O 0.6015(5) 0.2178(4) 0.3589(4) 0.0122(6) Uani 1 1 d . . .
O6 O 0.4849(5) 0.4807(4) 0.2758(4) 0.0103(6) Uani 1 1 d . . .
O7 O 0.9763(5) 0.5603(4) 0.7455(4) 0.0120(6) Uani 1 1 d . . .
O8 O 0.9069(5) 0.0739(4) 0.2593(4) 0.0118(6) Uani 1 1 d . . .
O9 O 0.2042(5) 0.1141(4) 1.1058(4) 0.0097(6) Uani 1 1 d . . .
O10 O 0.9650(5) 0.1998(4) 0.5896(4) 0.0123(6) Uani 1 1 d . . .
Na1 Na 0.7447(3) 0.6935(3) 0.5497(3) 0.0257(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
O7 As1 O3 114.99(15) 1_455 .
O7 As1 O1 114.90(15) 1_455 1_455
O3 As1 O1 110.27(14) . 1_455
O7 As1 O10 104.92(14) 1_455 1_455
O3 As1 O10 102.58(15) . 1_455
O1 As1 O10 108.03(15) 1_455 1_455
O6 As2 O2 119.03(14) . .
O6 As2 O9 112.48(15) . 1_554
O2 As2 O9 114.61(14) . 1_554
O6 As2 O5 95.91(14) . .
O2 As2 O5 109.73(14) . .
O9 As2 O5 101.79(15) 1_554 .
O6 As2 Na1 68.32(11) . 2_666
O2 As2 Na1 171.76(10) . 2_666
O9 As2 Na1 62.90(11) 1_554 2_666
O5 As2 Na1 64.38(11) . 2_666
O4 As3 O8 121.55(15) 1_545 .
O4 As3 O5 108.86(15) 1_545 .
O8 As3 O5 111.00(15) . .
O4 As3 O10 109.00(15) 1_545 .
O8 As3 O10 101.43(16) . .
O5 As3 O10 103.23(14) . .
O4 As3 Na1 142.50(12) 1_545 2_766
O8 As3 Na1 45.09(12) . 2_766
O5 As3 Na1 108.39(12) . 2_766
O10 As3 Na1 57.69(12) . 2_766
O8 Co1 O7 87.62(12) 2_666 1_455
O8 Co1 O9 86.51(12) 2_666 1_565
O7 Co1 O9 171.52(12) 1_455 1_565
O8 Co1 O1 170.95(12) 2_666 2_667
O7 Co1 O1 88.11(12) 1_455 2_667
O9 Co1 O1 98.53(12) 1_565 2_667
O8 Co1 O9 82.24(12) 2_666 2_567
O7 Co1 O9 94.73(12) 1_455 2_567
O9 Co1 O9 78.42(13) 1_565 2_567
O1 Co1 O9 106.08(12) 2_667 2_567
O8 Co1 O2 93.47(12) 2_666 2_666
O7 Co1 O2 88.77(12) 1_455 2_666
O9 Co1 O2 97.69(12) 1_565 2_666
O1 Co1 O2 78.46(11) 2_667 2_666
O9 Co1 O2 174.33(11) 2_567 2_666
O8 Co1 Na1 49.03(10) 2_666 1_455
O7 Co1 Na1 52.66(9) 1_455 1_455
O9 Co1 Na1 118.95(9) 1_565 1_455
O1 Co1 Na1 132.20(9) 2_667 1_455
O9 Co1 Na1 59.01(9) 2_567 1_455
O2 Co1 Na1 120.56(9) 2_666 1_455
O6 Co2 O4 87.97(12) . .
O6 Co2 O2 172.11(12) . 2_665
O4 Co2 O2 96.97(11) . 2_665
O6 Co2 O1 105.44(12) . 2_666
O4 Co2 O1 91.68(12) . 2_666
O2 Co2 O1 80.65(11) 2_665 2_666
O6 Co2 O3 86.25(11) . 1_554
O4 Co2 O3 174.13(11) . 1_554
O2 Co2 O3 88.88(11) 2_665 1_554
O1 Co2 O3 88.93(12) 2_666 1_554
O6 Co2 O3 88.13(12) . 2_666
O4 Co2 O3 95.81(12) . 2_666
O2 Co2 O3 85.26(11) 2_665 2_666
O1 Co2 O3 164.75(11) 2_666 2_666
O3 Co2 O3 84.98(12) 1_554 2_666
O6 Co2 Na1 42.65(9) . .
O4 Co2 Na1 46.43(9) . .
O2 Co2 Na1 140.46(9) 2_665 .
O1 Co2 Na1 109.94(9) 2_666 .
O3 Co2 Na1 128.04(9) 1_554 .
O3 Co2 Na1 84.70(9) 2_666 .
As1 O1 Co2 125.99(15) 1_655 2_666
As1 O1 Co1 131.39(16) 1_655 2_667
Co2 O1 Co1 100.72(12) 2_666 2_667
As2 O2 Co2 117.00(15) . 2_665
As2 O2 Co1 129.09(16) . 2_666
Co2 O2 Co1 99.32(12) 2_665 2_666
As1 O3 Co2 118.77(15) . 1_556
As1 O3 Co2 135.58(17) . 2_666
Co2 O3 Co2 95.02(12) 1_556 2_666
As3 O4 Co2 120.61(17) 1_565 .
As3 O4 Na1 128.38(17) 1_565 .
Co2 O4 Na1 96.39(11) . .
As3 O5 As2 129.35(18) . .
As3 O5 Na1 139.95(16) . 2_666
As2 O5 Na1 81.41(12) . 2_666
As2 O6 Co2 118.97(16) . .
As2 O6 Na1 128.97(17) . .
Co2 O6 Na1 101.13(12) . .
As2 O6 Na1 80.00(11) . 2_666
Co2 O6 Na1 139.43(14) . 2_666
Na1 O6 Na1 89.66(12) . 2_666
As1 O7 Co1 121.84(17) 1_655 1_655
As1 O7 Na1 148.53(17) 1_655 .
Co1 O7 Na1 87.12(11) 1_655 .
As3 O8 Co1 133.61(17) . 2_666
As3 O8 Na1 106.06(15) . 2_766
Co1 O8 Na1 90.99(12) 2_666 2_766
As2 O9 Co1 120.85(16) 1_556 1_545
As2 O9 Co1 132.28(15) 1_556 2_567
Co1 O9 Co1 101.58(13) 1_545 2_567
As2 O9 Na1 84.69(13) 1_556 2_667
Co1 O9 Na1 135.31(14) 1_545 2_667
Co1 O9 Na1 78.97(11) 2_567 2_667
As3 O10 As1 141.30(19) . 1_655
As3 O10 Na1 90.40(13) . 2_766
As1 O10 Na1 111.58(15) 1_655 2_766
O6 Na1 O8 153.09(14) . 2_766
O6 Na1 O4 72.55(11) . .
O8 Na1 O4 94.97(12) 2_766 .
O6 Na1 O7 117.52(13) . .
O8 Na1 O7 70.19(11) 2_766 .
O4 Na1 O7 163.43(14) . .
O6 Na1 O10 92.99(12) . 2_766
O8 Na1 O10 60.11(11) 2_766 2_766
O4 Na1 O10 67.18(11) . 2_766
O7 Na1 O10 98.15(12) . 2_766
O6 Na1 O9 142.04(14) . 2_667
O8 Na1 O9 64.23(11) 2_766 2_667
O4 Na1 O9 109.34(12) . 2_667
O7 Na1 O9 71.52(10) . 2_667
O10 Na1 O9 123.38(11) 2_766 2_667
O6 Na1 O5 88.11(12) . 2_666
O8 Na1 O5 113.11(12) 2_766 2_666
O4 Na1 O5 78.14(11) . 2_666
O7 Na1 O5 113.91(12) . 2_666
O10 Na1 O5 143.12(12) 2_766 2_666
O9 Na1 O5 56.81(10) 2_667 2_666
O6 Na1 O6 90.34(12) . 2_666
O8 Na1 O6 115.49(12) 2_766 2_666
O4 Na1 O6 128.36(13) . 2_666
O7 Na1 O6 66.80(11) . 2_666
O10 Na1 O6 164.26(12) 2_766 2_666
O9 Na1 O6 57.92(9) 2_667 2_666
O5 Na1 O6 52.32(9) 2_666 2_666
O6 Na1 As2 109.93(11) . 2_666
O8 Na1 As2 96.62(10) 2_766 2_666
O4 Na1 As2 109.55(11) . 2_666
O7 Na1 As2 80.30(9) . 2_666
O10 Na1 As2 155.05(10) 2_766 2_666
O9 Na1 As2 32.41(7) 2_667 2_666
O5 Na1 As2 34.21(7) 2_666 2_666
O6 Na1 As2 31.67(6) 2_666 2_666
O6 Na1 Co1 157.39(11) . 1_655
O8 Na1 Co1 39.98(8) 2_766 1_655
O4 Na1 Co1 129.92(10) . 1_655
O7 Na1 Co1 40.22(7) . 1_655
O10 Na1 Co1 94.57(9) 2_766 1_655
O9 Na1 Co1 42.02(7) 2_667 1_655
O5 Na1 Co1 98.38(9) 2_666 1_655
O6 Na1 Co1 77.00(8) 2_666 1_655
As2 Na1 Co1 68.06(5) 2_666 1_655
O6 Na1 As3 124.44(11) . 2_766
O8 Na1 As3 28.85(8) 2_766 2_766
O4 Na1 As3 84.78(9) . 2_766
O7 Na1 As3 78.66(9) . 2_766
O10 Na1 As3 31.90(7) 2_766 2_766
O9 Na1 As3 93.08(9) 2_667 2_766
O5 Na1 As3 136.38(10) 2_666 2_766
O6 Na1 As3 140.00(9) 2_666 2_766
As2 Na1 As3 125.47(7) 2_666 2_766
Co1 Na1 As3 63.45(5) 1_655 2_766
O6 Na1 Co2 36.22(7) . .
O8 Na1 Co2 124.49(11) 2_766 .
O4 Na1 Co2 37.18(7) . .
O7 Na1 Co2 148.19(10) . .
O10 Na1 Co2 72.63(8) 2_766 .
O9 Na1 Co2 139.22(10) 2_667 .
O5 Na1 Co2 87.50(9) 2_666 .
O6 Na1 Co2 117.49(9) 2_666 .
As2 Na1 Co2 120.77(7) 2_666 .
Co1 Na1 Co2 164.43(7) 1_655 .
As3 Na1 Co2 102.48(7) 2_766 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
As1 O7 1.658(3) 1_455
As1 O3 1.672(3) .
As1 O1 1.675(3) 1_455
As1 O10 1.744(3) 1_455
As2 O6 1.662(3) .
As2 O2 1.674(3) .
As2 O9 1.678(3) 1_554
As2 O5 1.772(3) .
As2 Na1 3.117(2) 2_666
As3 O4 1.640(3) 1_545
As3 O8 1.641(3) .
As3 O5 1.723(3) .
As3 O10 1.728(3) .
As3 Na1 3.269(3) 2_766
Co1 O8 2.050(3) 2_666
Co1 O7 2.063(3) 1_455
Co1 O9 2.090(3) 1_565
Co1 O1 2.123(3) 2_667
Co1 O9 2.176(3) 2_567
Co1 O2 2.183(3) 2_666
Co1 Na1 3.190(3) 1_455
Co2 O6 2.031(3) .
Co2 O4 2.051(3) .
Co2 O2 2.096(3) 2_665
Co2 O1 2.113(3) 2_666
Co2 O3 2.118(3) 1_554
Co2 O3 2.159(3) 2_666
Co2 Na1 3.373(2) .
O1 As1 1.675(3) 1_655
O1 Co2 2.113(3) 2_666
O1 Co1 2.123(3) 2_667
O2 Co2 2.096(3) 2_665
O2 Co1 2.183(3) 2_666
O3 Co2 2.118(3) 1_556
O3 Co2 2.159(3) 2_666
O4 As3 1.640(3) 1_565
O4 Na1 2.459(4) .
O5 Na1 2.842(4) 2_666
O6 Na1 2.329(4) .
O6 Na1 2.941(4) 2_666
O7 As1 1.658(3) 1_655
O7 Co1 2.063(3) 1_655
O7 Na1 2.539(4) .
O8 Co1 2.050(3) 2_666
O8 Na1 2.409(4) 2_766
O9 As2 1.678(3) 1_556
O9 Co1 2.090(3) 1_545
O9 Co1 2.176(3) 2_567
O9 Na1 2.786(4) 2_667
O10 As1 1.744(3) 1_655
O10 Na1 2.763(4) 2_766
Na1 O8 2.409(4) 2_766
Na1 O10 2.763(4) 2_766
Na1 O9 2.786(4) 2_667
Na1 O5 2.842(4) 2_666
Na1 O6 2.941(4) 2_666
Na1 As2 3.117(2) 2_666
Na1 Co1 3.190(3) 1_655
Na1 As3 3.269(3) 2_766
