Crystal structure of strontium dicobalt iron(III) tris(orthophosphate): SrCo~2~Fe(PO~4~)~3~
Bouraima, Adam; Makani, Thomas; Assani, Abderrazzak; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 72 (2016) 1143–1146; doi:10.1107/S2056989016011373

data_2241773
_publ_section_title
;
 Crystal structure of strontium dicobalt iron(III) tris(orthophosphate):
 SrCo~2~Fe(PO~4~)~3~
;
_journal_coeditor_code           PK2584
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1143
_journal_page_last               1146
_journal_paper_doi               10.1107/S2056989016011373
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'Sr Co2 Fe (P O4)3'
_chemical_formula_moiety         'Co2 Fe O12 P3 Sr'
_chemical_formula_structural     'Sr Co2 Fe (P O4)3'
_chemical_formula_sum            'Co2 Fe O12 P3 Sr'
_chemical_formula_weight         546.24
_chemical_name_systematic
;
Strontium dicobalt iron(III) tris(orthophosphate)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           74
_space_group_name_Hall           '-I 2b 2'
_space_group_name_H-M_alt        'I m m a'
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4097(2)
_cell_length_b                   13.2714(3)
_cell_length_c                   6.5481(2)
_cell_measurement_reflns_used    1297
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      37.582
_cell_measurement_theta_min      3.070
_cell_volume                     904.63(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 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0297
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10008
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.582
_diffrn_reflns_theta_min         3.070
_exptl_absorpt_coefficient_mu    11.642
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.5952
_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    4.011
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.996
_refine_diff_density_min         -0.741
_refine_ls_extinction_coef       0.0131(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2014b)
;
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         1297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0184
_refine_ls_R_factor_gt           0.0171
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+0.7610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0452
_refine_ls_wR_factor_ref         0.0457
_reflns_number_gt                1243
_reflns_number_total             1297
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2584sup1.cif
_cod_data_source_block           I
_cod_database_code               2241773
_shelx_hkl_checksum              33380
_shelx_res_checksum              18862
_cod_database_fobs_code 2241773