#------------------------------------------------------------------------------
#$Date: 2016-06-26 04:40:23 +0300 (Sun, 26 Jun 2016) $
#$Revision: 183943 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/17/2241747.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_2241747
loop_
_publ_author_name
'Hadouchi, Mohammed'
'Assani, Abderrazzak'
'Saadi, Mohamed'
'El Ammari, Lahcen'
_publ_section_title
;
 The alluaudite-type crystal structures of Na₂(Fe/Co)₂Co(VO₄)₃ and
 Ag₂(Fe/Co)₂Co(VO₄)₃
;
_journal_coeditor_code           WM5292
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1017
_journal_page_last               1020
_journal_paper_doi               10.1107/S2056989016009981
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'Ag1.97 (Co0.49 Fe0.51)2 Co (V O4)3'
_chemical_formula_moiety         'Ag1.97 Co1.98 Fe1.02  O12 V3'
_chemical_formula_structural     'Ag1.97 (Co0.49,Fe0.51)2 Co (V O4)3'
_chemical_formula_sum            'Ag1.97 Co1.98 Fe1.02 O12 V3'
_chemical_formula_weight         730.96
_chemical_name_systematic
;
Disilver di(cobalt/iron) cobalt tris(orthovanadate)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 111.0010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7846(4)
_cell_length_b                   12.8314(4)
_cell_length_c                   6.8064(2)
_cell_measurement_reflns_used    2113
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      34.966
_cell_measurement_theta_min      2.439
_cell_volume                     960.85(5)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0391
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15366
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.966
_diffrn_reflns_theta_min         2.439
_exptl_absorpt_coefficient_mu    11.600
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.4391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    5.053
_exptl_crystal_description       block
_exptl_crystal_F_000             1350
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.800
_refine_diff_density_min         -1.657
_refine_ls_extinction_coef       0.00190(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         2113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0179
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0093P)²+2.3975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0405
_refine_ls_wR_factor_ref         0.0412
_reflns_number_gt                1987
_reflns_number_total             2113
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm5292sup1.cif
_cod_data_source_block           II
_cod_database_code               2241747
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_occupancy
Ag Ag1 0.0000 0.5000 0.0000 0.02187(6) Uani d 1
Ag Ag2 0.5000 0.50840(2) 0.7500 0.02578(6) Uani d 0.97
Co Co1 0.2919(4) 0.6616(4) 0.3791(8) 0.0066(12) Uani d 0.4875
Fe Fe1 0.2923(4) 0.6620(4) 0.3814(8) 0.0061(12) Uani d 0.5125
Co Co2 0.0000 0.73364(2) 0.7500 0.00755(6) Uani d 1
V V1 0.27106(2) 0.38672(2) 0.38255(4) 0.00573(5) Uani d 1
V V2 0.0000 0.70581(3) 0.2500 0.00609(6) Uani d 1
O O1 0.34160(11) 0.32595(9) 0.62391(19) 0.0103(2) Uani d 1
O O2 0.28472(11) 0.31626(10) 0.17435(19) 0.0109(2) Uani d 1
O O3 0.12124(11) 0.39463(10) 0.3352(2) 0.0121(2) Uani d 1
O O4 0.33731(12) 0.50845(9) 0.3988(2) 0.0123(2) Uani d 1
O O5 0.03699(11) 0.77654(10) 0.48520(19) 0.0100(2) Uani d 1
O O6 0.11558(11) 0.62338(9) 0.2663(2) 0.0114(2) Uani d 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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 Ag1 O6 5_565 . 180.0
O6 Ag1 O3 5_565 6_565 105.99(4)
O6 Ag1 O3 . 6_565 74.01(4)
O6 Ag1 O3 5_565 2 74.01(4)
O6 Ag1 O3 . 2 105.99(4)
O3 Ag1 O3 6_565 2 180.0
O6 Ag1 O3 5_565 . 107.57(4)
O6 Ag1 O3 . . 72.43(4)
O3 Ag1 O3 6_565 . 116.87(5)
O3 Ag1 O3 2 . 63.13(5)
O6 Ag1 O3 5_565 5_565 72.43(4)
O6 Ag1 O3 . 5_565 107.57(4)
O3 Ag1 O3 6_565 5_565 63.13(5)
O3 Ag1 O3 2 5_565 116.87(5)
O3 Ag1 O3 . 5_565 180.0
O4 Ag2 O4 . 2_656 179.97(6)
O4 Ag2 O4 . 6_566 87.12(4)
O4 Ag2 O4 2_656 6_566 92.89(4)
O4 Ag2 O4 . 5_666 92.89(4)
O4 Ag2 O4 2_656 5_666 87.12(4)
O4 Ag2 O4 6_566 5_666 169.99(6)
O6 Co1 O1 . 6_565 105.6(2)
O6 Co1 O4 . . 90.1(2)
O1 Co1 O4 6_565 . 89.02(19)
O6 Co1 O5 . 7_566 170.0(3)
O1 Co1 O5 6_565 7_566 79.4(2)
O4 Co1 O5 . 7_566 98.73(19)
O6 Co1 O2 . 6_566 90.4(2)
O1 Co1 O2 6_565 6_566 161.7(3)
O4 Co1 O2 . 6_566 99.9(2)
O5 Co1 O2 7_566 6_566 83.40(18)
O6 Co1 O2 . 4 81.15(16)
O1 Co1 O2 6_565 4 90.9(2)
O4 Co1 O2 . 4 170.8(3)
O5 Co1 O2 7_566 4 90.3(2)
O2 Co1 O2 6_566 4 82.90(17)
O6 Fe1 O4 . . 89.8(2)
O6 Fe1 O1 . 6_565 105.0(2)
O4 Fe1 O1 . 6_565 88.6(2)
O6 Fe1 O5 . 7_566 170.5(3)
O4 Fe1 O5 . 7_566 98.8(2)
O1 Fe1 O5 6_565 7_566 79.3(2)
O6 Fe1 O2 . 6_566 90.7(2)
O4 Fe1 O2 . 6_566 100.2(2)
O1 Fe1 O2 6_565 6_566 162.1(3)
O5 Fe1 O2 7_566 6_566 83.95(17)
O6 Fe1 O2 . 4 81.09(17)
O4 Fe1 O2 . 4 170.3(2)
O1 Fe1 O2 6_565 4 90.6(2)
O5 Fe1 O2 7_566 4 90.5(2)
O2 Fe1 O2 6_566 4 83.31(18)
O5 Co2 O5 2_556 . 149.23(7)
O5 Co2 O1 2_556 4_556 85.91(5)
O5 Co2 O1 . 4_556 76.96(5)
O5 Co2 O1 2_556 3_455 76.96(5)
O5 Co2 O1 . 3_455 85.91(5)
O1 Co2 O1 4_556 3_455 111.91(7)
O5 Co2 O3 2_556 5_566 96.48(5)
O5 Co2 O3 . 5_566 107.40(5)
O1 Co2 O3 4_556 5_566 162.94(5)
O1 Co2 O3 3_455 5_566 85.03(5)
O5 Co2 O3 2_556 6_566 107.40(5)
O5 Co2 O3 . 6_566 96.48(5)
O1 Co2 O3 4_556 6_566 85.03(5)
O1 Co2 O3 3_455 6_566 162.94(5)
O3 Co2 O3 5_566 6_566 78.12(7)
O3 V1 O4 . . 112.11(6)
O3 V1 O2 . . 105.86(6)
O4 V1 O2 . . 110.50(6)
O3 V1 O1 . . 108.79(6)
O4 V1 O1 . . 107.01(6)
O2 V1 O1 . . 112.65(6)
O6 V2 O6 . 2 102.86(8)
O6 V2 O5 . 2 108.27(6)
O6 V2 O5 2 2 109.38(6)
O6 V2 O5 . . 109.37(6)
O6 V2 O5 2 . 108.27(6)
O5 V2 O5 2 . 117.68(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ag1 O6 5_565 2.4244(12)
Ag1 O6 . 2.4244(12)
Ag1 O3 6_565 2.5051(13)
Ag1 O3 2 2.5051(13)
Ag1 O3 . 2.5960(13)
Ag1 O3 5_565 2.5960(13)
Ag2 O4 . 2.4708(14)
Ag2 O4 2_656 2.4709(14)
Ag2 O4 6_566 2.4779(14)
Ag2 O4 5_666 2.4779(14)
Co1 O6 . 2.001(5)
Co1 O1 6_565 2.028(6)
Co1 O4 . 2.028(5)
Co1 O5 7_566 2.053(5)
Co1 O2 6_566 2.061(5)
Co1 O2 4 2.157(5)
Fe1 O6 . 2.007(5)
Fe1 O4 . 2.033(5)
Fe1 O1 6_565 2.040(6)
Fe1 O5 7_566 2.045(5)
Fe1 O2 6_566 2.047(5)
Fe1 O2 4 2.154(5)
Co2 O5 2_556 2.0747(12)
Co2 O5 . 2.0748(12)
Co2 O1 4_556 2.1156(12)
Co2 O1 3_455 2.1156(12)
Co2 O3 5_566 2.1197(13)
Co2 O3 6_566 2.1197(13)
V1 O3 . 1.6804(13)
V1 O4 . 1.7319(12)
V1 O2 . 1.7363(12)
V1 O1 . 1.7375(12)
V2 O6 . 1.6965(12)
V2 O6 2 1.6965(12)
V2 O5 2 1.7539(12)
V2 O5 . 1.7539(12)

_cod_database_fobs_code 2241747
