##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
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##############################################################################
data_I
_audit_creation_method     'SHELXL-2014/7'
_journal_date_recd_electronic     2017-05-07
_journal_date_accepted     2017-05-19
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2017
_journal_volume     73
_journal_issue      6
_journal_page_first     893
_journal_page_last     895
_journal_paper_category     GI
_journal_paper_doi     10.1107/S2056989017007411
_journal_coeditor_code     WM5390
_publ_contact_author_name     'Said Ouaatta'
_publ_contact_author_address
;
Laboratoire de Chimie du Solide Appliquée,
Faculty of Sciences, Mohammed V University in Rabat
Avenue Ibn Battouta, BP 1014, Rabat, Morocco
;
_publ_contact_author_email     saidouaatta87@gmail.com
_publ_contact_author_fax     '212 537 77 54 40'
_publ_contact_author_phone     '212 537 77 54 40'
_publ_section_title
;
Crystal structure of calcium dinickel(II) iron(III) tris(orthophosphate),
CaNi₂Fe(PO₄)₃
;
loop_
    _publ_author_name
    _publ_author_address
    'Ouaatta, Said'
;
Laboratoire de Chimie du Solide Appliquée,
Faculty of Sciences, Mohammed V University in Rabat
Avenue Ibn Battouta, BP 1014, Rabat, Morocco
;
    'Assani, Abderrazzak'
;
Laboratoire de Chimie du Solide Appliquée,
Faculty of Sciences, Mohammed V University in Rabat
Avenue Ibn Battouta, BP 1014, Rabat, Morocco
;
    'Saadi, Mohamed'
;
Laboratoire de Chimie du Solide Appliquée,
Faculty of Sciences, Mohammed V University in Rabat
Avenue Ibn Battouta, BP 1014, Rabat, Morocco
;
    'El Ammari, Lahcen'
;
Laboratoire de Chimie du Solide Appliquée,
Faculty of Sciences, Mohammed V University in Rabat
Avenue Ibn Battouta, BP 1014, Rabat, Morocco
;
_publ_section_synopsis
;
The transition metal orthophosphate CaNi₂Fe(PO₄)₃ adopts the α-CrPO₄
structure type.
;
_chemical_name_systematic
;
Calcium dinickel(II) iron(III) tris(orthophosphate)
;
_chemical_name_common     ?
_chemical_formula_moiety     'Ca Fe Ni2 O12 P3'
_chemical_formula_sum     'Ca Fe Ni2 O12 P3'
_chemical_formula_structural     'Ca Ni2 Fe (P O4)3'
_chemical_formula_iupac     'Ca Ni2 Fe (P O4)3'
_chemical_formula_weight     498.26
_chemical_melting_point     ?
_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.
;
_space_group_crystal_system     orthorhombic
_space_group_name_H-M_alt     'I m m a'
_space_group_name_Hall     '-I 2b 2'
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'
_cell_length_a     10.3126(3)
_cell_length_b     13.1138(3)
_cell_length_c     6.4405(2)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     871.00(4)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     1171
_cell_measurement_theta_min     3.107
_cell_measurement_theta_max     36.642
_cell_measurement_temperature     296(2)
_exptl_crystal_description     parallelepiped
_exptl_crystal_colour     'orange'
_exptl_crystal_size_max     0.30
_exptl_crystal_size_mid     0.27
_exptl_crystal_size_min     0.21
_exptl_crystal_density_diffrn     3.800
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     972
_exptl_absorpt_coefficient_mu     7.137
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_absorpt_correction_T_min     0.5957
_exptl_absorpt_correction_T_max     0.7479
_diffrn_ambient_temperature     296(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker X8 APEX'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     8446
_diffrn_reflns_av_R_equivalents     0.0201
_diffrn_reflns_theta_min     3.107
_diffrn_reflns_theta_max     36.642
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -16
_diffrn_reflns_limit_h_max     17
_diffrn_reflns_limit_k_min     -20
_diffrn_reflns_limit_k_max     22
_diffrn_reflns_limit_l_min     -10
_diffrn_reflns_limit_l_max     10
_reflns_number_total     1171
_reflns_number_gt     1153
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0169
_refine_ls_R_factor_gt     0.0166
_refine_ls_wR_factor_gt     0.0442
_refine_ls_wR_factor_ref     0.0443
_refine_ls_goodness_of_fit_ref     1.167
_refine_ls_restrained_S_all     1.167
_refine_ls_number_reflns     1171
_refine_ls_number_parameters     54
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     undef
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0216P)²+1.4670P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.763
_refine_diff_density_min     -0.627
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015b)
;
_refine_ls_extinction_coef     0.0033(2)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
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'
    'Ca' 'Ca' 0.2262 0.3064
                         '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'
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
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
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Ni Ni1 0.7500 0.36655(2) 0.7500 0.00475(5) Uani d 1 . .
    Fe Fe1 0.5000 0.0000 0.5000 0.00372(6) Uani d 1 . .
    Ca Ca1 0.5000 0.2500 0.08981(7) 0.01187(8) Uani d 1 . .
    P P1 0.7500 0.57298(3) 0.7500 0.00385(7) Uani d 1 . .
    P P2 0.5000 0.2500 0.58291(8) 0.00327(8) Uani d 1 . .
    O O1 0.86146(7) 0.49415(6) 0.79418(13) 0.00590(12) Uani d 1 . .
    O O4 0.61754(11) 0.2500 0.73284(17) 0.00587(16) Uani d 1 . .
    O O3 0.5000 0.15625(8) 0.44256(18) 0.00672(17) Uani d 1 . .
    O O2 0.70724(8) 0.63786(6) 0.93385(12) 0.00762(13) Uani d 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
    Ni1 O1 . 2.0498(8) ?
    Ni1 O1 7_646 2.0499(8) ?
    Ni1 O4 . 2.0529(8) ?
    Ni1 O4 13_656 2.0529(8) ?
    Ni1 O2 4_567 2.0841(8) ?
    Ni1 O2 6_654 2.0841(8) ?
    Fe1 O1 13_656 1.9504(7) ?
    Fe1 O1 5_444 1.9504(7) ?
    Fe1 O1 16_644 1.9504(7) ?
    Fe1 O1 8_456 1.9504(7) ?
    Fe1 O3 9_656 2.0822(11) ?
    Fe1 O3 . 2.0822(11) ?
    Ca1 O3 . 2.5832(12) ?
    Ca1 O3 2_655 2.5832(12) ?
    Ca1 O2 3_646 2.5987(8) ?
    Ca1 O2 4_566 2.5987(8) ?
    Ca1 O2 10_556 2.5987(8) ?
    Ca1 O2 9_666 2.5987(8) ?
    Ca1 O4 2_654 2.5990(12) ?
    Ca1 O4 1_554 2.5990(12) ?
    Ca1 P2 . 3.1758(7) ?
    Ca1 P2 1_554 3.2647(7) ?
    P1 O2 7_646 1.5233(8) ?
    P1 O2 . 1.5233(8) ?
    P1 O1 7_646 1.5719(8) ?
    P1 O1 . 1.5719(8) ?
    P2 O3 . 1.5259(11) ?
    P2 O3 2_655 1.5259(11) ?
    P2 O4 2_655 1.5498(11) ?
    P2 O4 . 1.5498(11) ?
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
    _geom_angle_publ_flag
    O1 Ni1 O1 . 7_646 70.58(4) ?
    O1 Ni1 O4 . . 171.24(3) ?
    O1 Ni1 O4 7_646 . 103.13(3) ?
    O1 Ni1 O4 . 13_656 103.13(3) ?
    O1 Ni1 O4 7_646 13_656 171.24(3) ?
    O4 Ni1 O4 . 13_656 83.76(5) ?
    O1 Ni1 O2 . 4_567 90.33(3) ?
    O1 Ni1 O2 7_646 4_567 92.27(3) ?
    O4 Ni1 O2 . 4_567 83.75(4) ?
    O4 Ni1 O2 13_656 4_567 93.87(4) ?
    O1 Ni1 O2 . 6_654 92.27(3) ?
    O1 Ni1 O2 7_646 6_654 90.33(3) ?
    O4 Ni1 O2 . 6_654 93.87(4) ?
    O4 Ni1 O2 13_656 6_654 83.75(4) ?
    O2 Ni1 O2 4_567 6_654 176.81(4) ?
    O1 Fe1 O1 13_656 5_444 180.0 ?
    O1 Fe1 O1 13_656 16_644 85.81(5) ?
    O1 Fe1 O1 5_444 16_644 94.19(5) ?
    O1 Fe1 O1 13_656 8_456 94.19(5) ?
    O1 Fe1 O1 5_444 8_456 85.81(5) ?
    O1 Fe1 O1 16_644 8_456 180.0 ?
    O1 Fe1 O3 13_656 9_656 85.29(3) ?
    O1 Fe1 O3 5_444 9_656 94.71(3) ?
    O1 Fe1 O3 16_644 9_656 94.71(3) ?
    O1 Fe1 O3 8_456 9_656 85.29(3) ?
    O1 Fe1 O3 13_656 . 94.71(3) ?
    O1 Fe1 O3 5_444 . 85.29(3) ?
    O1 Fe1 O3 16_644 . 85.29(3) ?
    O1 Fe1 O3 8_456 . 94.71(3) ?
    O3 Fe1 O3 9_656 . 180.000(10) ?
    O3 Ca1 O3 . 2_655 56.84(5) ?
    O3 Ca1 O2 . 3_646 77.42(2) ?
    O3 Ca1 O2 2_655 3_646 108.72(2) ?
    O3 Ca1 O2 . 4_566 108.72(2) ?
    O3 Ca1 O2 2_655 4_566 77.42(2) ?
    O2 Ca1 O2 3_646 4_566 173.27(4) ?
    O3 Ca1 O2 . 10_556 77.42(2) ?
    O3 Ca1 O2 2_655 10_556 108.72(2) ?
    O2 Ca1 O2 3_646 10_556 110.65(3) ?
    O2 Ca1 O2 4_566 10_556 68.92(3) ?
    O3 Ca1 O2 . 9_666 108.72(2) ?
    O3 Ca1 O2 2_655 9_666 77.42(2) ?
    O2 Ca1 O2 3_646 9_666 68.92(3) ?
    O2 Ca1 O2 4_566 9_666 110.65(3) ?
    O2 Ca1 O2 10_556 9_666 173.27(4) ?
    O3 Ca1 O4 . 2_654 141.08(2) ?
    O3 Ca1 O4 2_655 2_654 141.08(2) ?
    O2 Ca1 O4 3_646 2_654 64.19(3) ?
    O2 Ca1 O4 4_566 2_654 109.37(3) ?
    O2 Ca1 O4 10_556 2_654 109.37(3) ?
    O2 Ca1 O4 9_666 2_654 64.19(3) ?
    O3 Ca1 O4 . 1_554 141.08(2) ?
    O3 Ca1 O4 2_655 1_554 141.08(2) ?
    O2 Ca1 O4 3_646 1_554 109.37(3) ?
    O2 Ca1 O4 4_566 1_554 64.19(3) ?
    O2 Ca1 O4 10_556 1_554 64.19(3) ?
    O2 Ca1 O4 9_666 1_554 109.37(3) ?
    O4 Ca1 O4 2_654 1_554 55.60(5) ?
    O2 P1 O2 7_646 . 112.08(6) ?
    O2 P1 O1 7_646 7_646 116.00(4) ?
    O2 P1 O1 . 7_646 107.24(4) ?
    O2 P1 O1 7_646 . 107.24(4) ?
    O2 P1 O1 . . 116.00(4) ?
    O1 P1 O1 7_646 . 97.76(6) ?
    O3 P2 O3 . 2_655 107.35(9) ?
    O3 P2 O4 . 2_655 111.66(3) ?
    O3 P2 O4 2_655 2_655 111.66(3) ?
    O3 P2 O4 . . 111.66(3) ?
    O3 P2 O4 2_655 . 111.66(3) ?
    O4 P2 O4 2_655 . 102.91(9) ?
