#------------------------------------------------------------------------------
#$Date: 2015-09-27 04:12:56 +0300 (Sun, 27 Sep 2015) $
#$Revision: 158427 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/11/2241159.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_2241159
loop_
_publ_author_name
'Ouaatta, Said'
'Assani, Abderrazzak'
'Saadi, Mohamed'
'El Ammari, Lahcen'
_publ_section_title
;
 Crystal structure of strontium dinickel iron orthophosphate
;
_journal_coeditor_code           PJ2022
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1255
_journal_page_last               1258
_journal_paper_doi               10.1107/S205698901501779X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'Sr Ni2 Fe  (P O4)3'
_chemical_formula_structural     'Fe Ni2 Sr (P O4)3'
_chemical_formula_sum            'Fe Ni2 O12 P3 Sr'
_chemical_formula_weight         545.80
_chemical_name_systematic        'Strontium dinickel iron 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-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3881(11)
_cell_length_b                   13.1593(13)
_cell_length_c                   6.5117(7)
_cell_measurement_reflns_used    1112
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      35.630
_cell_measurement_theta_min      3.096
_cell_volume                     890.15(16)
_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), DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8 APEX Diffractometer'
_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  0.0243
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8211
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.630
_diffrn_reflns_theta_min         3.096
_exptl_absorpt_coefficient_mu    12.335
_exptl_absorpt_correction_T_max  0.7475
_exptl_absorpt_correction_T_min  0.5037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.073
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.569
_refine_ls_extinction_coef       0.0040(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         1112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.0155
_refine_ls_R_factor_gt           0.0152
_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/[σ²(Fo²)+(0.0211P)²+1.0433P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0409
_refine_ls_wR_factor_ref         0.0411
_reflns_number_gt                1095
_reflns_number_total             1112
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            pj2022sup1.cif
_cod_data_source_block           I
_cod_database_code               2241159
_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.
;
_shelxl_version_number           .2013
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 0.5000 0.2500 0.40652(3) 0.00832(6) Uani d 1
Ni Ni1 0.7500 0.36678(2) 0.7500 0.00507(6) Uani d 1
Fe Fe1 1.0000 0.5000 0.5000 0.00365(7) Uani d 1
P P1 0.5000 0.2500 0.91246(8) 0.00335(9) Uani d 1
P P2 0.7500 0.57166(3) 0.7500 0.00391(8) Uani d 1
O O1 0.5000 0.34416(9) 1.04869(19) 0.00631(18) Uani d 1
O O2 0.61817(11) 0.2500 0.76678(18) 0.00566(18) Uani d 1
O O3 0.78842(9) 0.63613(6) 0.93417(14) 0.00764(14) Uani d 1
O O4 0.86173(8) 0.49396(6) 0.70676(14) 0.00586(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'
Ni Ni 0.3393 1.1124 '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_654 1_554 56.01(5)
O1 Sr1 O2 2_654 . 141.47(2)
O1 Sr1 O2 1_554 . 141.47(2)
O1 Sr1 O2 2_654 2_655 141.47(2)
O1 Sr1 O2 1_554 2_655 141.47(2)
O2 Sr1 O2 . 2_655 55.24(5)
O1 Sr1 O3 2_654 6_654 108.88(2)
O1 Sr1 O3 1_554 6_654 78.22(2)
O2 Sr1 O3 . 6_654 63.76(3)
O2 Sr1 O3 2_655 6_654 108.81(3)
O1 Sr1 O3 2_654 5_444 78.22(2)
O1 Sr1 O3 1_554 5_444 108.88(2)
O2 Sr1 O3 . 5_444 108.81(3)
O2 Sr1 O3 2_655 5_444 63.76(3)
O3 Sr1 O3 6_654 5_444 172.25(4)
O1 Sr1 O3 2_654 16_644 78.22(2)
O1 Sr1 O3 1_554 16_644 108.88(2)
O2 Sr1 O3 . 16_644 63.76(3)
O2 Sr1 O3 2_655 16_644 108.81(3)
O3 Sr1 O3 6_654 16_644 68.39(4)
O3 Sr1 O3 5_444 16_644 111.05(4)
O1 Sr1 O3 2_654 15_464 108.88(2)
O1 Sr1 O3 1_554 15_464 78.22(2)
O2 Sr1 O3 . 15_464 108.81(3)
O2 Sr1 O3 2_655 15_464 63.76(3)
O3 Sr1 O3 6_654 15_464 111.05(4)
O3 Sr1 O3 5_444 15_464 68.39(4)
O3 Sr1 O3 16_644 15_464 172.25(4)
O4 Ni1 O4 7_646 . 71.02(5)
O4 Ni1 O2 7_646 . 102.98(3)
O4 Ni1 O2 . . 171.55(4)
O4 Ni1 O2 7_646 13_656 171.55(4)
O4 Ni1 O2 . 13_656 102.98(3)
O2 Ni1 O2 . 13_656 83.59(5)
O4 Ni1 O3 7_646 4_567 89.31(3)
O4 Ni1 O3 . 4_567 92.39(4)
O2 Ni1 O3 . 4_567 93.49(4)
O2 Ni1 O3 13_656 4_567 84.94(4)
O4 Ni1 O3 7_646 6_654 92.39(4)
O4 Ni1 O3 . 6_654 89.31(3)
O2 Ni1 O3 . 6_654 84.94(4)
O2 Ni1 O3 13_656 6_654 93.49(4)
O3 Ni1 O3 4_567 6_654 177.91(5)
O4 Fe1 O4 12_755 4_566 180.0
O4 Fe1 O4 12_755 9_766 86.39(5)
O4 Fe1 O4 4_566 9_766 93.61(5)
O4 Fe1 O4 12_755 . 93.61(5)
O4 Fe1 O4 4_566 . 86.39(5)
O4 Fe1 O4 9_766 . 180.00(3)
O4 Fe1 O1 12_755 14_556 93.70(3)
O4 Fe1 O1 4_566 14_556 86.30(3)
O4 Fe1 O1 9_766 14_556 86.30(3)
O4 Fe1 O1 . 14_556 93.70(3)
O4 Fe1 O1 12_755 6_654 86.30(3)
O4 Fe1 O1 4_566 6_654 93.70(3)
O4 Fe1 O1 9_766 6_654 93.70(3)
O4 Fe1 O1 . 6_654 86.30(3)
O1 Fe1 O1 14_556 6_654 180.00(7)
O1 P1 O1 . 2_655 108.80(10)
O1 P1 O2 . 2_655 110.85(3)
O1 P1 O2 2_655 2_655 110.85(3)
O1 P1 O2 . . 110.85(3)
O1 P1 O2 2_655 . 110.85(3)
O2 P1 O2 2_655 . 104.61(9)
O3 P2 O3 . 7_646 112.25(7)
O3 P2 O4 . . 108.06(5)
O3 P2 O4 7_646 . 114.51(5)
O3 P2 O4 . 7_646 114.51(5)
O3 P2 O4 7_646 7_646 108.06(5)
O4 P2 O4 . 7_646 98.87(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sr1 O1 2_654 2.6390(13) y
Sr1 O1 1_554 2.6390(13) ?
Sr1 O2 . 2.6477(12) y
Sr1 O2 2_655 2.6477(12) ?
Sr1 O3 6_654 2.6662(9) y
Sr1 O3 5_444 2.6662(9) ?
Sr1 O3 16_644 2.6662(9) ?
Sr1 O3 15_464 2.6662(9) ?
Ni1 O4 7_646 2.0561(8) ?
Ni1 O4 . 2.0561(8) y
Ni1 O2 . 2.0612(8) y
Ni1 O2 13_656 2.0612(8) ?
Ni1 O3 4_567 2.0953(9) y
Ni1 O3 6_654 2.0953(9) ?
Fe1 O4 12_755 1.9703(8) ?
Fe1 O4 4_566 1.9703(8) ?
Fe1 O4 9_766 1.9703(8) ?
Fe1 O4 . 1.9703(8) y
Fe1 O1 14_556 2.0751(12) ?
Fe1 O1 6_654 2.0751(12) y
P1 O1 . 1.5239(12) y
P1 O1 2_655 1.5239(12) ?
P1 O2 2_655 1.5514(12) ?
P1 O2 . 1.5514(12) y
P2 O3 . 1.5223(9) y
P2 O3 7_646 1.5223(9) ?
P2 O4 . 1.5722(9) y
P2 O4 7_646 1.5722(9) ?

_cod_database_fobs_code 2241159
