Synthesis and crystal structure of calcium dizinc iron(III) tris(orthophosphate), CaZn~2~Fe(PO~4~)~3~
Khmiyas, Jamal; Assani, Abderrazzak; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 72 (2016) 1260–1262; doi:10.1107/S2056989016012421

data_2241800
_publ_section_title
;
 Synthesis and crystal structure of calcium dizinc iron(III)
 tris(orthophosphate), CaZn~2~Fe(PO~4~)~3~
;
_journal_coeditor_code           PJ2033
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1260
_journal_page_last               1262
_journal_paper_doi               10.1107/S2056989016012421
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'Ca Zn2 Fe (P O4)3'
_chemical_formula_structural     'Ca Zn2 Fe (P O4)3'
_chemical_formula_sum            'Ca Fe O12 P3 Zn2'
_chemical_formula_weight         511.58
_chemical_name_systematic
;
Calcium dizinc iron(III) tris(orthophosphate)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 117.788(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5619(3)
_cell_length_b                   15.2699(5)
_cell_length_c                   8.1190(3)
_cell_measurement_reflns_used    4985
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      37.644
_cell_measurement_theta_min      2.668
_cell_volume                     939.06(6)
_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
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_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  0.0326
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            54053
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.644
_diffrn_reflns_theta_min         2.668
_exptl_absorpt_coefficient_mu    7.718
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.5995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.618
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.071
_refine_diff_density_min         -0.780
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         4985
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0170
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0174P)^2^+0.7655P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0401
_refine_ls_wR_factor_ref         0.0412
_reflns_number_gt                4493
_reflns_number_total             4985
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pj2033sup1.cif
_cod_data_source_block           I
_cod_database_code               2241800
_shelx_hkl_checksum              59166
_shelx_res_checksum              9259
_cod_database_fobs_code 2241800