Synthesis, crystal structure and charge-distribution validation of a new alluaudite-type phosphate, Na~2.22~Mn~0.87~In~1.68~(PO~4~)~3~
Badri, Abdessalem; Alvarez-Serrano, Inmaculada; Luisa López, María; Ben Amara, Mongi; Acta Crystallographica Section E 76 (2020) 1369–1372; doi:10.1107/S2056989020010191

data_2243516
_publ_section_title
;
 Synthesis, crystal structure and charge-distribution validation of a new
 alluaudite-type phosphate, Na~2.22~Mn~0.87~In~1.68~(PO~4~)~3~
;
_journal_coeditor_code           WM5566
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1369
_journal_page_last               1372
_journal_paper_doi               10.1107/S2056989020010191
_journal_volume                  76
_journal_year                    2020
_chemical_compound_source        'synthesis as described'
_chemical_formula_iupac          'Na2.22 Mn0.87 In1.68 (P O4)3'
_chemical_formula_moiety         'In1.68 Mn0.87 Na2.22 O12 P3'
_chemical_formula_sum            'In1.68 Mn0.87 Na2.22 O12 P3'
_chemical_formula_weight         575.82
_chemical_name_systematic
;
Sodium manganese indium tris(phosphate) (2.22/0.87/1.68)
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 114.727(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.412(2)
_cell_length_b                   12.855(2)
_cell_length_c                   6.5990(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.889
_cell_measurement_theta_min      3.1695
_cell_volume                     956.4(3)
_computing_cell_refinement
;
HKL SCALEPACK (Otwinovski & Minor, 1997)
;
_computing_data_collection
;
<i>KappaCCD Server Software</i> (Nonius, 1997)
;
_computing_data_reduction
;
HKL DENZO (Otwinovski & Minor, 1997)
;
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
1999)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
<i>SHELXL2018/3 (Sheldrick, 2015)</i>
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1993)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Nonius Kappa CCD diffractometer'
_diffrn_measurement_method       'non-profiled \w/2\t scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.019
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1183
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.889
_diffrn_reflns_theta_min         2.403
_diffrn_standards_decay_%        -2
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.810
_exptl_absorpt_correction_T_max  0.2223
_exptl_absorpt_correction_T_min  0.1778
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
(Parkin <i>et al.</i>, 1995)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    4.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.828
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.308
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1183
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.306
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0212
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0135P)^2^+7.1094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0535
_reflns_number_gt                1172
_reflns_number_total             1183
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5566sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2243516
_cod_database_fobs_code 2243516