#------------------------------------------------------------------------------
#$Date: 2016-07-20 04:07:30 +0300 (Wed, 20 Jul 2016) $
#$Revision: 184530 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/17/2241773.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_2241773
loop_
_publ_author_name
'Bouraima, Adam'
'Makani, Thomas'
'Assani, Abderrazzak'
'Saadi, Mohamed'
'El Ammari, Lahcen'
_publ_section_title
;
 Crystal structure of strontium dicobalt iron(III) tris(orthophosphate):
 SrCo₂Fe(PO₄)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, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_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       'φ and ω 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 et al., 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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0245P)²+0.7610P] where P=(Fo²+2Fc²)/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 > 2σ(I)'
_cod_data_source_file            pk2584sup1.cif
_cod_data_source_block           I
_cod_database_code               2241773
_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+1/2, z'
'-x, y+1/2, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'x, -y-1/2, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-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
Sr Sr1 1.0000 0.7500 0.59715(3) 0.00785(6) Uani d 1
Co Co1 0.7500 0.63284(2) 0.2500 0.00537(6) Uani d 1
Fe Fe1 0.5000 0.5000 0.5000 0.00392(7) Uani d 1
P P1 1.0000 0.7500 0.09098(8) 0.00336(9) Uani d 1
P P2 0.7500 0.42747(3) 0.2500 0.00388(7) Uani d 1
O O1 1.0000 0.65633(9) -0.04439(19) 0.00660(18) Uani d 1
O O2 0.88277(11) 0.7500 0.23618(18) 0.00607(18) Uani d 1
O O3 0.71075(8) 0.36360(6) 0.06735(14) 0.00776(14) Uani d 1
O O4 0.63833(7) 0.50376(6) 0.29533(14) 0.00600(13) 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 0.0106 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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 '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
O1 Sr1 O1 2_766 1_556 55.81(5)
O1 Sr1 O2 2_766 2_765 141.74(2)
O1 Sr1 O2 1_556 2_765 141.74(2)
O1 Sr1 O2 2_766 . 141.74(2)
O1 Sr1 O2 1_556 . 141.74(2)
O2 Sr1 O2 2_765 . 54.61(5)
O1 Sr1 O3 2_766 6_655 109.21(2)
O1 Sr1 O3 1_556 6_655 78.48(2)
O2 Sr1 O3 2_765 6_655 108.19(3)
O2 Sr1 O3 . 6_655 63.77(3)
O1 Sr1 O3 2_766 5 78.48(2)
O1 Sr1 O3 1_556 5 109.21(2)
O2 Sr1 O3 2_765 5 63.77(3)
O2 Sr1 O3 . 5 108.19(3)
O3 Sr1 O3 6_655 5 171.61(4)
O1 Sr1 O3 2_766 16_655 78.48(2)
O1 Sr1 O3 1_556 16_655 109.21(2)
O2 Sr1 O3 2_765 16_655 108.19(3)
O2 Sr1 O3 . 16_655 63.77(3)
O3 Sr1 O3 6_655 16_655 68.78(4)
O3 Sr1 O3 5 16_655 110.56(4)
O1 Sr1 O3 2_766 15_565 109.21(2)
O1 Sr1 O3 1_556 15_565 78.48(2)
O2 Sr1 O3 2_765 15_565 63.77(3)
O2 Sr1 O3 . 15_565 108.19(3)
O3 Sr1 O3 6_655 15_565 110.56(4)
O3 Sr1 O3 5 15_565 68.78(4)
O3 Sr1 O3 16_655 15_565 171.61(4)
O2 Co1 O2 . 13_665 83.39(5)
O2 Co1 O4 . 7_645 103.68(3)
O2 Co1 O4 13_665 7_645 170.65(4)
O2 Co1 O4 . . 170.65(4)
O2 Co1 O4 13_665 . 103.68(3)
O4 Co1 O4 7_645 . 70.01(4)
O2 Co1 O3 . 4_565 93.94(4)
O2 Co1 O3 13_665 4_565 84.14(4)
O4 Co1 O3 7_645 4_565 89.21(3)
O4 Co1 O3 . 4_565 92.88(3)
O2 Co1 O3 . 6_655 84.14(4)
O2 Co1 O3 13_665 6_655 93.94(4)
O4 Co1 O3 7_645 6_655 92.89(3)
O4 Co1 O3 . 6_655 89.21(3)
O3 Co1 O3 4_565 6_655 177.44(5)
O4 Fe1 O4 . 12_655 94.07(5)
O4 Fe1 O4 . 4_566 85.93(5)
O4 Fe1 O4 12_655 4_566 180.0
O4 Fe1 O4 . 9_666 180.0
O4 Fe1 O4 12_655 9_666 85.93(5)
O4 Fe1 O4 4_566 9_666 94.07(5)
O4 Fe1 O1 . 6_655 86.02(3)
O4 Fe1 O1 12_655 6_655 86.02(3)
O4 Fe1 O1 4_566 6_655 93.98(3)
O4 Fe1 O1 9_666 6_655 93.98(3)
O4 Fe1 O1 . 14_455 93.98(3)
O4 Fe1 O1 12_655 14_455 93.98(3)
O4 Fe1 O1 4_566 14_455 86.02(3)
O4 Fe1 O1 9_666 14_455 86.02(3)
O1 Fe1 O1 6_655 14_455 180.0
O1 P1 O1 2_765 . 109.01(10)
O1 P1 O2 2_765 2_765 110.91(3)
O1 P1 O2 . 2_765 110.91(3)
O1 P1 O2 2_765 . 110.91(3)
O1 P1 O2 . . 110.91(3)
O2 P1 O2 2_765 . 104.15(9)
O3 P2 O3 . 7_645 112.30(7)
O3 P2 O4 . . 108.00(5)
O3 P2 O4 7_645 . 114.17(5)
O3 P2 O4 . 7_645 114.17(5)
O3 P2 O4 7_645 7_645 108.00(5)
O4 P2 O4 . 7_645 99.68(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Sr1 O1 2_766 2.6561(13)
Sr1 O1 1_556 2.6561(13)
Sr1 O2 2_765 2.6600(12)
Sr1 O2 . 2.6600(12)
Sr1 O3 6_655 2.6690(9)
Sr1 O3 5 2.6690(9)
Sr1 O3 16_655 2.6690(9)
Sr1 O3 15_565 2.6690(9)
Co1 O2 . 2.0824(8)
Co1 O2 13_665 2.0824(8)
Co1 O4 7_645 2.0913(8)
Co1 O4 . 2.0914(8)
Co1 O3 4_565 2.1183(9)
Co1 O3 6_655 2.1183(9)
Fe1 O4 . 1.9678(8)
Fe1 O4 12_655 1.9678(8)
Fe1 O4 4_566 1.9678(8)
Fe1 O4 9_666 1.9678(8)
Fe1 O1 6_655 2.0950(12)
Fe1 O1 14_455 2.0950(12)
P1 O1 2_765 1.5268(12)
P1 O1 . 1.5268(12)
P1 O2 2_765 1.5470(12)
P1 O2 . 1.5470(12)
P2 O3 . 1.5219(9)
P2 O3 7_645 1.5219(9)
P2 O4 . 1.5698(8)
P2 O4 7_645 1.5698(8)

_cod_database_fobs_code 2241773
