Crystal structure of calcium dinickel(II) iron(III) tris(orthophosphate): CaNi~2~Fe(PO~4~)~3~
Ouaatta, Said; Assani, Abderrazzak; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 73 (2017) 893–895; doi:10.1107/S2056989017007411

data_2242153
_publ_section_title
;
 Crystal structure of calcium dinickel(II) iron(III) tris(orthophosphate):
 CaNi~2~Fe(PO~4~)~3~
;
_journal_coeditor_code           WM5390
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              893
_journal_page_last               895
_journal_paper_doi               10.1107/S2056989017007411
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'Ca Ni2 Fe (P O4)3'
_chemical_formula_moiety         'Ca Fe Ni2 O12 P3'
_chemical_formula_structural     'Ca Ni2 Fe (P O4)3'
_chemical_formula_sum            'Ca Fe Ni2 O12 P3'
_chemical_formula_weight         498.26
_chemical_name_systematic
;
Calcium dinickel(II) 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                   10.3126(3)
_cell_length_b                   13.1138(3)
_cell_length_c                   6.4405(2)
_cell_measurement_reflns_used    1171
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      36.642
_cell_measurement_theta_min      3.107
_cell_volume                     871.00(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 1.000
_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  0.0201
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8446
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.642
_diffrn_reflns_theta_min         3.107
_exptl_absorpt_coefficient_mu    7.137
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.5957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.800
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.627
_refine_ls_extinction_coef       0.0033(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         1171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0169
_refine_ls_R_factor_gt           0.0166
_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/[\s^2^(Fo^2^)+(0.0216P)^2^+1.4670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0442
_refine_ls_wR_factor_ref         0.0443
_reflns_number_gt                1153
_reflns_number_total             1171
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5390sup1.cif
_cod_data_source_block           I
_cod_database_code               2242153
_shelx_hkl_checksum              74374
_shelx_res_checksum              88246
_cod_database_fobs_code 2242153