#------------------------------------------------------------------------------
#$Date: 2017-07-25 12:46:55 +0300 (Tue, 25 Jul 2017) $
#$Revision: 199186 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/22/2242221.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_2242221
loop_
_publ_author_name
'Bouraima, Adam'
'Makani, Thomas'
'Assani, Abderrazzak'
'Saadi, Mohamed'
'El Ammari, Lahcen'
_publ_section_title
;
 Crystal structure of a silver-, cobalt- and iron-based phosphate with an
 alluaudite-like structure: Ag~1.655~Co~1.64~Fe~1.36~(PO₄)₃
;
_journal_coeditor_code           HP2074
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              890
_journal_page_last               892
_journal_paper_doi               10.1107/S205698901700740X
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'Ag1.655 Co1.64 Fe1.36 (P O4)3'
_chemical_formula_moiety         'Ag6.62 Co6.56 Fe5.44 O48 P12'
_chemical_formula_structural     'Ag1.655 Co1.64 Fe1.36 (P O4)3'
_chemical_formula_sum            'Ag6.62 Co6.56 Fe5.44 O48 P12'
_chemical_formula_weight         2544.10
_chemical_name_systematic
;
Silver cobalt iron tris(orthophosphate)
;
_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                 114.0120(10)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   11.8680(3)
_cell_length_b                   12.5514(3)
_cell_length_c                   6.4386(2)
_cell_measurement_reflns_used    2137
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      36.316
_cell_measurement_theta_min      3.246
_cell_volume                     876.09(4)
_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 0.999
_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  0.0304
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13097
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.316
_diffrn_reflns_theta_min         3.246
_exptl_absorpt_coefficient_mu    9.506
_exptl_absorpt_correction_T_max  0.124
_exptl_absorpt_correction_T_min  0.066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    4.822
_exptl_crystal_description       block
_exptl_crystal_F_000             1194
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.465
_refine_diff_density_min         -0.916
_refine_ls_extinction_coef       0.00102(10)
_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   1.192
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         2137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0195
_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)+(0.0121P)²+3.2851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0466
_reflns_number_gt                2079
_reflns_number_total             2137
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            hp2074sup1.cif
_cod_data_source_block           I
_cod_database_code               2242221
_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 0.5000 0.5000 0.5000 0.01952(7) Uani d 0.885(2)
Ag Ag2 1.0000 0.48916(3) 0.7500 0.02408(10) Uani d 0.7688(19)
Fe Fe1 0.78227(2) 0.34311(2) 0.37115(3) 0.00565(6) Uani d 0.61(4)
Co Co1 0.78227(2) 0.34311(2) 0.37115(3) 0.00565(6) Uani d 0.39(4)
Fe Fe2 1.0000 0.76503(2) 0.7500 0.00714(8) Uani d 0.14(5)
Co Co2 1.0000 0.76503(2) 0.7500 0.00714(8) Uani d 0.86(5)
P P1 0.76272(3) 0.61138(3) 0.37428(6) 0.00502(8) Uani d 1
P P2 0.5000 0.28909(4) 0.2500 0.00535(10) Uani d 1
O O1 0.77807(11) 0.67841(10) 0.18620(19) 0.00908(19) Uani d 1
O O2 0.81856(12) 0.49999(9) 0.3820(2) 0.0112(2) Uani d 1
O O3 0.62598(11) 0.60711(11) 0.3280(2) 0.0135(2) Uani d 1
O O4 0.83676(12) 0.66524(9) 0.60788(19) 0.00917(19) Uani d 1
O O5 0.45841(10) 0.21873(10) 0.03381(18) 0.00821(19) Uani d 1
O O6 0.60284(12) 0.36401(10) 0.2530(2) 0.0122(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 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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 6_566 2_655 180.00(4)
O6 Ag1 O3 6_566 6_566 80.58(4)
O6 Ag1 O3 2_655 6_566 99.42(4)
O6 Ag1 O3 6_566 2_655 99.42(4)
O6 Ag1 O3 2_655 2_655 80.58(4)
O3 Ag1 O3 6_566 2_655 180.0
O6 Ag1 O3 6_566 5_666 108.21(5)
O6 Ag1 O3 2_655 5_666 71.79(5)
O3 Ag1 O3 6_566 5_666 66.27(5)
O3 Ag1 O3 2_655 5_666 113.73(5)
O6 Ag1 O3 6_566 . 71.79(5)
O6 Ag1 O3 2_655 . 108.21(5)
O3 Ag1 O3 6_566 . 113.73(5)
O3 Ag1 O3 2_655 . 66.27(5)
O3 Ag1 O3 5_666 . 180.0
O6 Ag1 O6 6_566 5_666 53.64(5)
O6 Ag1 O6 2_655 5_666 126.36(5)
O3 Ag1 O6 6_566 5_666 95.49(4)
O3 Ag1 O6 2_655 5_666 84.51(4)
O3 Ag1 O6 5_666 5_666 68.02(4)
O3 Ag1 O6 . 5_666 111.98(4)
O6 Ag1 O6 6_566 . 126.36(5)
O6 Ag1 O6 2_655 . 53.64(5)
O3 Ag1 O6 6_566 . 84.51(4)
O3 Ag1 O6 2_655 . 95.49(4)
O3 Ag1 O6 5_666 . 111.98(4)
O3 Ag1 O6 . . 68.02(4)
O6 Ag1 O6 5_666 . 180.0
O2 Ag2 O2 2_756 . 173.70(6)
O2 Ag2 O2 2_756 6_566 101.33(4)
O2 Ag2 O2 . 6_566 78.34(4)
O2 Ag2 O2 2_756 5_766 78.34(4)
O2 Ag2 O2 . 5_766 101.33(4)
O2 Ag2 O2 6_566 5_766 174.04(5)
O2 Ag2 O4 2_756 . 118.73(4)
O2 Ag2 O4 . . 55.50(4)
O2 Ag2 O4 6_566 . 61.33(4)
O2 Ag2 O4 5_766 . 113.50(4)
O2 Ag2 O4 2_756 2_756 55.50(4)
O2 Ag2 O4 . 2_756 118.73(4)
O2 Ag2 O4 6_566 2_756 113.50(4)
O2 Ag2 O4 5_766 2_756 61.33(4)
O4 Ag2 O4 . 2_756 77.51(5)
O2 Ag2 O5 2_756 8_556 114.87(4)
O2 Ag2 O5 . 8_556 71.23(4)
O2 Ag2 O5 6_566 8_556 101.56(4)
O2 Ag2 O5 5_766 8_556 83.86(4)
O4 Ag2 O5 . 8_556 125.84(3)
O4 Ag2 O5 2_756 8_556 144.70(3)
O2 Ag2 O5 2_756 7_656 71.23(4)
O2 Ag2 O5 . 7_656 114.87(4)
O2 Ag2 O5 6_566 7_656 83.86(4)
O2 Ag2 O5 5_766 7_656 101.56(4)
O4 Ag2 O5 . 7_656 144.70(3)
O4 Ag2 O5 2_756 7_656 125.84(3)
O5 Ag2 O5 8_556 7_656 52.03(4)
O2 Ag2 O1 2_756 6_566 119.96(4)
O2 Ag2 O1 . 6_566 64.62(4)
O2 Ag2 O1 6_566 6_566 49.21(3)
O2 Ag2 O1 5_766 6_566 136.08(3)
O4 Ag2 O1 . 6_566 92.94(3)
O4 Ag2 O1 2_756 6_566 162.54(3)
O5 Ag2 O1 8_556 6_566 52.36(3)
O5 Ag2 O1 7_656 6_566 56.78(3)
O2 Ag2 O1 2_756 5_766 64.62(4)
O2 Ag2 O1 . 5_766 119.96(4)
O2 Ag2 O1 6_566 5_766 136.08(3)
O2 Ag2 O1 5_766 5_766 49.21(3)
O4 Ag2 O1 . 5_766 162.54(3)
O4 Ag2 O1 2_756 5_766 92.94(3)
O5 Ag2 O1 8_556 5_766 56.78(3)
O5 Ag2 O1 7_656 5_766 52.36(3)
O6 Fe1 O2 . . 93.77(5)
O6 Fe1 O4 . 6_565 110.10(5)
O2 Fe1 O4 . 6_565 86.76(5)
O6 Fe1 O1 . 6_566 86.70(5)
O2 Fe1 O1 . 6_566 100.62(5)
O4 Fe1 O1 6_565 6_566 161.33(5)
O6 Fe1 O5 . 8_556 163.25(5)
O2 Fe1 O5 . 8_556 101.04(5)
O4 Fe1 O5 6_565 8_556 78.79(5)
O1 Fe1 O5 6_566 8_556 82.95(5)
O6 Fe1 O1 . 4_645 80.26(5)
O2 Fe1 O1 . 4_645 171.95(5)
O4 Fe1 O1 6_565 4_645 90.22(4)
O1 Fe1 O1 6_566 4_645 84.52(5)
O5 Fe1 O1 8_556 4_645 85.66(5)
O3 Fe2 O3 8_566 7_666 80.97(7)
O3 Fe2 O5 8_566 4_655 91.27(5)
O3 Fe2 O5 7_666 4_655 112.81(5)
O3 Fe2 O5 8_566 3_556 112.81(5)
O3 Fe2 O5 7_666 3_556 91.27(5)
O5 Fe2 O5 4_655 3_556 148.74(7)
O3 Fe2 O4 8_566 2_756 85.08(5)
O3 Fe2 O4 7_666 2_756 164.39(5)
O5 Fe2 O4 4_655 2_756 74.29(4)
O5 Fe2 O4 3_556 2_756 87.71(4)
O3 Fe2 O4 8_566 . 164.39(5)
O3 Fe2 O4 7_666 . 85.08(5)
O5 Fe2 O4 4_655 . 87.71(4)
O5 Fe2 O4 3_556 . 74.29(4)
O4 Fe2 O4 2_756 . 109.56(7)
O3 P1 O2 . . 112.57(7)
O3 P1 O1 . . 108.72(7)
O2 P1 O1 . . 109.47(7)
O3 P1 O4 . . 109.98(7)
O2 P1 O4 . . 107.31(7)
O1 P1 O4 . . 108.73(7)
O6 P2 O6 2_655 . 104.43(10)
O6 P2 O5 2_655 2_655 108.75(7)
O6 P2 O5 . 2_655 112.14(7)
O6 P2 O5 2_655 . 112.14(7)
O6 P2 O5 . . 108.75(7)
O5 P2 O5 2_655 . 110.52(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ag1 O6 6_566 2.3320(13)
Ag1 O6 2_655 2.3320(13)
Ag1 O3 6_566 2.4356(14)
Ag1 O3 2_655 2.4356(14)
Ag1 O3 5_666 2.5724(13)
Ag1 O3 . 2.5725(13)
Ag1 O6 5_666 2.9176(13)
Ag1 O6 . 2.9176(13)
Ag2 O2 2_756 2.4733(13)
Ag2 O2 . 2.4733(13)
Ag2 O2 6_566 2.6204(13)
Ag2 O2 5_766 2.6204(13)
Ag2 O4 . 2.8341(12)
Ag2 O4 2_756 2.8341(12)
Ag2 O5 8_556 2.9035(13)
Ag2 O5 7_656 2.9035(12)
Fe1 O6 . 1.9656(13)
Fe1 O2 . 2.0108(12)
Fe1 O4 6_565 2.0481(12)
Fe1 O1 6_566 2.0669(11)
Fe1 O5 8_556 2.0705(12)
Fe1 O1 4_645 2.1695(12)
Fe2 O3 8_566 2.1099(13)
Fe2 O3 7_666 2.1099(13)
Fe2 O5 4_655 2.1575(11)
Fe2 O5 3_556 2.1575(11)
Fe2 O4 2_756 2.1717(12)
Fe2 O4 . 2.1717(12)
P1 O3 . 1.5270(13)
P1 O2 . 1.5393(12)
P1 O1 . 1.5451(12)
P1 O4 . 1.5543(12)
P2 O6 2_655 1.5346(13)
P2 O6 . 1.5346(13)
P2 O5 2_655 1.5498(12)
P2 O5 . 1.5498(12)

_cod_database_fobs_code 2242221
