Synthesis, crystal structure determination of a novel phosphate Ag~1.64~Zn~1.64~Fe~1.36~(PO~4~)~3~ with an alluaudite-like structure
Khmiyas, Jamal; Assani, Abderrazzak; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 76 (2020) 1491–1495; doi:10.1107/S2056989020011408

data_2243554
_publ_section_title
;
 Synthesis, crystal structure determination of a novel phosphate
 Ag~1.64~Zn~1.64~Fe~1.36~(PO~4~)~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
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (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       '\f and \w 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 <i>et al.</i>, 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0142P)^2^+2.4670P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_hkl_checksum              76978
_shelx_res_checksum              82779
_cod_database_fobs_code 2243554