Crystal structure of a silver-, cobalt- and iron-based phosphate with an alluaudite-like structure: Ag~1.655~Co~1.64~Fe~1.36~(PO~4~)~3~
Bouraima, Adam; Makani, Thomas; Assani, Abderrazzak; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 73 (2017) 890–892; doi:10.1107/S205698901700740X

data_2242221
_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~(PO~4~)~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, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015<i>a</i>)
;
_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       '\f and \w 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 <i>et al.</i>, 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+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_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/[\s^2^(Fo^2^)+(0.0121P)^2^+3.2851P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)'
_cod_data_source_file            hp2074sup1.cif
_cod_data_source_block           I
_cod_database_code               2242221
_shelx_hkl_checksum              95563
_shelx_res_checksum              23759
_cod_database_fobs_code 2242221