#------------------------------------------------------------------------------
#$Date: 2020-08-26 07:59:32 +0300 (Wed, 26 Aug 2020) $
#$Revision: 255657 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/35/2243554.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_2243554
loop_
_publ_author_name
'Khmiyas, Jamal'
'Assani, Abderrazzak'
'Saadi, Mohamed'
'El Ammari, Lahcen'
_publ_section_title
;
 Synthesis, crystal structure determination of a novel phosphate
 Ag~1.64~Zn~1.64~Fe~1.36~(PO₄)₃ with an alluaudite-like structure
;
_journal_coeditor_code           PK2642
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1491
_journal_page_last               1495
_journal_paper_doi               10.1107/S2056989020011408
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'Ag1.64 Zn1.64 Fe1.36 (P O4)3'
_chemical_formula_moiety         'Ag1.64 Fe1.36 O12 P3 Zn1.64'
_chemical_formula_structural     'Ag1.64 Fe1.36 Zn1.64 (P O4)3'
_chemical_formula_sum            'Ag1.64 Fe1.36 O12 P3 Zn1.64'
_chemical_formula_weight         644.97
_chemical_name_systematic
;
Silver zinc iron phosphate (1.64/1.64/1.36/3)
;
_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'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 113.431(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8151(5)
_cell_length_b                   12.6367(6)
_cell_length_c                   6.4056(3)
_cell_measurement_reflns_used    1924
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      34.967
_cell_measurement_theta_min      2.475
_cell_volume                     877.52(7)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 2012), DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016/6 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'PHOTON100 CMOS area-detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 VENTURE Super DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'HELIOS mirror optics'
_diffrn_radiation_source         'INCOATEC I\mS micro-focus source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0285
_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            25488
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.967
_diffrn_reflns_theta_min         2.475
_exptl_absorpt_coefficient_mu    10.841
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.882
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1211
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.411
_refine_diff_density_min         -0.898
_refine_ls_extinction_coef       0.00124(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2018/3 (Sheldrick 2018)
;
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0237
_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)+(0.0142P)²+2.4670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0414
_refine_ls_wR_factor_ref         0.0443
_reflns_number_gt                1585
_reflns_number_total             1924
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            pk2642sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2243554
_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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag1 1.000000 0.49101(4) 0.750000 0.02841(12) Uani d 0.64 . .
Ag Ag2 0.500000 0.500000 0.000000 0.01591(7) Uani d 1 . .
Zn Zn1 0.78254(3) 0.34690(2) 0.37235(5) 0.00670(6) Uani d 0.32 . .
Fe Fe1 0.78254(3) 0.34690(2) 0.37235(5) 0.00670(6) Uani d 0.68 . .
Zn Zn2 0.500000 0.73456(3) 0.250000 0.01000(8) Uani d 1 . .
P P1 0.76144(5) 0.61144(4) 0.37475(8) 0.00534(10) Uani d 1 . .
P P2 0.500000 0.28593(6) 0.250000 0.00479(13) Uani d 1 . .
O O1 0.83549(14) 0.66439(12) 0.6084(2) 0.0081(3) Uani d 1 . .
O O2 0.77834(14) 0.67712(12) 0.1861(3) 0.0096(3) Uani d 1 . .
O O3 0.62482(14) 0.60856(12) 0.3287(3) 0.0092(3) Uani d 1 . .
O O4 0.81553(16) 0.50008(12) 0.3824(3) 0.0135(3) Uani d 1 . .
O O5 0.60368(13) 0.35972(12) 0.2534(3) 0.0084(3) Uani d 1 . .
O O6 0.45827(13) 0.21643(12) 0.0329(2) 0.0073(3) 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'
Ag Ag -0.8971 1.1015 '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'
Zn Zn 0.2839 1.4301 '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
_geom_angle_publ_flag
O4 Ag1 O4 . 2_756 174.74(8) ?
O4 Ag1 O4 . 5_766 102.59(5) ?
O4 Ag1 O4 2_756 5_766 77.17(5) ?
O4 Ag1 O4 . 6_566 77.17(5) ?
O4 Ag1 O4 2_756 6_566 102.60(5) ?
O4 Ag1 O4 5_766 6_566 175.11(7) ?
O4 Ag1 O1 . 2_756 119.87(5) ?
O4 Ag1 O1 2_756 2_756 55.31(5) ?
O4 Ag1 O1 5_766 2_756 61.28(5) ?
O4 Ag1 O1 6_566 2_756 114.48(5) ?
O4 Ag1 O1 . . 55.31(5) ?
O4 Ag1 O1 2_756 . 119.87(5) ?
O4 Ag1 O1 5_766 . 114.48(5) ?
O4 Ag1 O1 6_566 . 61.28(5) ?
O1 Ag1 O1 2_756 . 78.45(6) ?
O4 Ag1 O6 . 8_556 70.89(5) ?
O4 Ag1 O6 2_756 8_556 114.20(5) ?
O4 Ag1 O6 5_766 8_556 83.66(5) ?
O4 Ag1 O6 6_566 8_556 100.79(5) ?
O1 Ag1 O6 2_756 8_556 144.45(4) ?
O1 Ag1 O6 . 8_556 125.39(4) ?
O4 Ag1 O6 . 7_656 114.20(5) ?
O4 Ag1 O6 2_756 7_656 70.89(5) ?
O4 Ag1 O6 5_766 7_656 100.79(5) ?
O4 Ag1 O6 6_566 7_656 83.66(5) ?
O1 Ag1 O6 2_756 7_656 125.39(4) ?
O1 Ag1 O6 . 7_656 144.45(4) ?
O6 Ag1 O6 8_556 7_656 51.96(6) ?
O5 Ag2 O5 5_665 . 180.0 ?
O5 Ag2 O3 5_665 . 98.00(5) ?
O5 Ag2 O3 . . 82.00(5) ?
O5 Ag2 O3 5_665 5_665 82.00(5) ?
O5 Ag2 O3 . 5_665 98.00(5) ?
O3 Ag2 O3 . 5_665 180.0 ?
O5 Ag2 O3 5_665 6_565 109.52(5) ?
O5 Ag2 O3 . 6_565 70.48(5) ?
O3 Ag2 O3 . 6_565 114.55(6) ?
O3 Ag2 O3 5_665 6_565 65.45(6) ?
O5 Ag2 O3 5_665 2_655 70.48(5) ?
O5 Ag2 O3 . 2_655 109.52(5) ?
O3 Ag2 O3 . 2_655 65.45(6) ?
O3 Ag2 O3 5_665 2_655 114.55(6) ?
O3 Ag2 O3 6_565 2_655 180.0 ?
O5 Ag2 O5 5_665 6_565 53.05(6) ?
O5 Ag2 O5 . 6_565 126.95(6) ?
O3 Ag2 O5 . 6_565 83.55(5) ?
O3 Ag2 O5 5_665 6_565 96.45(5) ?
O3 Ag2 O5 6_565 6_565 70.07(5) ?
O3 Ag2 O5 2_655 6_565 109.93(5) ?
O5 Ag2 O5 5_665 2_655 126.95(6) ?
O5 Ag2 O5 . 2_655 53.05(6) ?
O3 Ag2 O5 . 2_655 96.45(5) ?
O3 Ag2 O5 5_665 2_655 83.55(5) ?
O3 Ag2 O5 6_565 2_655 109.93(5) ?
O3 Ag2 O5 2_655 2_655 70.07(5) ?
O5 Ag2 O5 6_565 2_655 180.0 ?
O5 Zn1 O4 . . 95.79(7) ?
O5 Zn1 O1 . 6_565 109.03(6) ?
O4 Zn1 O1 . 6_565 88.50(6) ?
O5 Zn1 O2 . 6_566 87.17(6) ?
O4 Zn1 O2 . 6_566 101.23(7) ?
O1 Zn1 O2 6_565 6_566 160.33(6) ?
O5 Zn1 O6 . 8_556 160.35(6) ?
O4 Zn1 O6 . 8_556 102.51(6) ?
O1 Zn1 O6 6_565 8_556 78.85(6) ?
O2 Zn1 O6 6_566 8_556 82.34(6) ?
O5 Zn1 O2 . 4_645 77.79(6) ?
O4 Zn1 O2 . 4_645 171.76(6) ?
O1 Zn1 O2 6_565 4_645 88.76(6) ?
O2 Zn1 O2 6_566 4_645 83.75(6) ?
O6 Zn1 O2 8_556 4_645 84.57(6) ?
O3 Zn2 O3 . 2_655 80.82(8) ?
O3 Zn2 O6 . 6_566 113.09(6) ?
O3 Zn2 O6 2_655 6_566 92.67(6) ?
O3 Zn2 O6 . 5_665 92.67(6) ?
O3 Zn2 O6 2_655 5_665 113.09(6) ?
O6 Zn2 O6 6_566 5_665 146.50(8) ?
O3 Zn2 O1 . 7_666 85.40(6) ?
O3 Zn2 O1 2_655 7_666 164.84(6) ?
O6 Zn2 O1 6_566 7_666 86.93(6) ?
O6 Zn2 O1 5_665 7_666 73.66(5) ?
O3 Zn2 O1 . 8_465 164.84(6) ?
O3 Zn2 O1 2_655 8_465 85.40(6) ?
O6 Zn2 O1 6_566 8_465 73.66(5) ?
O6 Zn2 O1 5_665 8_465 86.93(6) ?
O1 Zn2 O1 7_666 8_465 108.94(8) ?
O3 Zn2 O5 . 5_665 84.84(5) ?
O3 Zn2 O5 2_655 5_665 61.40(5) ?
O6 Zn2 O5 6_566 5_665 146.63(5) ?
O6 Zn2 O5 5_665 5_665 51.69(5) ?
O1 Zn2 O5 7_666 5_665 123.73(5) ?
O1 Zn2 O5 8_465 5_665 83.04(5) ?
O3 Zn2 O5 . 6_566 61.40(5) ?
O3 Zn2 O5 2_655 6_566 84.84(5) ?
O6 Zn2 O5 6_566 6_566 51.69(5) ?
O6 Zn2 O5 5_665 6_566 146.63(5) ?
O1 Zn2 O5 7_666 6_566 83.04(5) ?
O1 Zn2 O5 8_465 6_566 123.73(5) ?
O5 Zn2 O5 5_665 6_566 136.14(5) ?
O3 P1 O4 . . 112.31(9) ?
O3 P1 O2 . . 108.59(9) ?
O4 P1 O2 . . 109.61(9) ?
O3 P1 O1 . . 110.16(9) ?
O4 P1 O1 . . 107.20(9) ?
O2 P1 O1 . . 108.92(9) ?
O5 P2 O5 . 2_655 105.07(12) ?
O5 P2 O6 . . 108.94(8) ?
O5 P2 O6 2_655 . 111.39(8) ?
O5 P2 O6 . 2_655 111.39(8) ?
O5 P2 O6 2_655 2_655 108.94(8) ?
O6 P2 O6 . 2_655 110.98(12) ?
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
Ag1 O4 . 2.4953(17) ?
Ag1 O4 2_756 2.4953(17) ?
Ag1 O4 5_766 2.6368(18) ?
Ag1 O4 6_566 2.6368(18) ?
Ag1 O1 2_756 2.8281(16) ?
Ag1 O1 . 2.8282(16) ?
Ag1 O6 8_556 2.9160(15) ?
Ag1 O6 7_656 2.9160(15) ?
Ag2 O5 5_665 2.3866(15) ?
Ag2 O5 . 2.3866(15) ?
Ag2 O3 . 2.4538(15) ?
Ag2 O3 5_665 2.4538(15) ?
Ag2 O3 6_565 2.5587(15) ?
Ag2 O3 2_655 2.5587(15) ?
Ag2 O5 6_565 2.9459(16) ?
Ag2 O5 2_655 2.9459(16) ?
Zn1 O5 . 1.9473(15) ?
Zn1 O4 . 1.9706(16) ?
Zn1 O1 6_565 2.0275(15) ?
Zn1 O2 6_566 2.0525(15) ?
Zn1 O6 8_556 2.0762(15) ?
Zn1 O2 4_645 2.2463(16) ?
Zn2 O3 . 2.0911(16) ?
Zn2 O3 2_655 2.0911(16) ?
Zn2 O6 6_566 2.1497(15) ?
Zn2 O6 5_665 2.1497(15) ?
Zn2 O1 7_666 2.1975(15) ?
Zn2 O1 8_465 2.1975(15) ?
P1 O3 . 1.5217(15) ?
P1 O4 . 1.5382(16) ?
P1 O2 . 1.5431(16) ?
P1 O1 . 1.5532(15) ?
P2 O5 . 1.5328(15) ?
P2 O5 2_655 1.5328(15) ?
P2 O6 . 1.5502(15) ?
P2 O6 2_655 1.5503(15) ?

_cod_database_fobs_code 2243554
