#------------------------------------------------------------------------------
#$Date: 2016-08-05 04:41:22 +0300 (Fri, 05 Aug 2016) $
#$Revision: 184862 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/18/2241800.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_2241800
loop_
_publ_author_name
'Khmiyas, Jamal'
'Assani, Abderrazzak'
'Saadi, Mohamed'
'El Ammari, Lahcen'
_publ_section_title
;
 Synthesis and crystal structure of calcium dizinc iron(III)
 tris(orthophosphate), CaZn₂Fe(PO₄)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       '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  0.0326
_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 et al., 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/[σ²(Fo²)+(0.0174P)²+0.7655P] where P=(Fo²+2Fc²)/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 > 2σ(I)'
_cod_data_source_file            pj2033sup1.cif
_cod_data_source_block           I
_cod_database_code               2241800
_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+1/2'
'-x, -y, -z'
'x, -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
Zn Zn1 0.81685(2) 0.73588(2) 0.30142(2) 0.00740(3) Uani d 1
Zn Zn2 0.88412(2) 0.52265(2) 0.59417(2) 0.01026(3) Uani d 1
Fe Fe1 0.67075(2) 0.49009(2) 0.83003(2) 0.00500(3) Uani d 1
Ca Ca1 0.27619(3) 0.75762(2) 0.47919(3) 0.01070(4) Uani d 1
P P1 0.29665(3) 0.58370(2) 0.77261(4) 0.00503(4) Uani d 1
P P2 0.96807(3) 0.62244(2) 0.09438(4) 0.00499(4) Uani d 1
P P3 0.60325(3) 0.64096(2) 0.49014(4) 0.00491(4) Uani d 1
O O1 0.29942(13) 0.67932(6) 0.72349(13) 0.01271(15) Uani d 1
O O2 0.30273(12) 0.58596(6) 0.96463(12) 0.01006(14) Uani d 1
O O3 0.12207(10) 0.54161(6) 0.62684(12) 0.01114(15) Uani d 1
O O4 0.43948(11) 0.52893(6) 0.76475(14) 0.01312(16) Uani d 1
O O5 0.77926(10) 0.58832(5) 0.00379(12) 0.00895(13) Uani d 1
O O6 1.00136(11) 0.67493(6) -0.04745(13) 0.01045(14) Uani d 1
O O7 1.00262(11) 0.68143(6) 0.26134(13) 0.01055(14) Uani d 1
O O8 1.09932(10) 0.54481(5) 0.17408(12) 0.00724(13) Uani d 1
O O9 0.75426(11) 0.65280(6) 0.43941(13) 0.01160(15) Uani d 1
O O10 0.59377(10) 0.71947(6) 0.60355(12) 0.00974(14) Uani d 1
O O11 0.66602(11) 0.55677(5) 0.61102(12) 0.00822(13) Uani d 1
O O12 0.41993(10) 0.62799(6) 0.32620(12) 0.01012(14) 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'
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'
Zn Zn 0.2839 1.4301 '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
O9 Zn1 O7 . . 106.60(4)
O9 Zn1 O10 . 4_575 106.09(4)
O7 Zn1 O10 . 4_575 124.80(4)
O9 Zn1 O6 . 4_576 116.31(4)
O7 Zn1 O6 . 4_576 85.46(3)
O10 Zn1 O6 4_575 4_576 116.93(4)
O3 Zn2 O11 1_655 . 154.16(4)
O3 Zn2 O3 1_655 3_666 77.67(4)
O11 Zn2 O3 . 3_666 123.13(3)
O3 Zn2 O8 1_655 3_766 108.82(4)
O11 Zn2 O8 . 3_766 75.00(3)
O3 Zn2 O8 3_666 3_766 121.44(4)
O3 Zn2 O9 1_655 . 98.73(4)
O11 Zn2 O9 . . 65.84(3)
O3 Zn2 O9 3_666 . 97.26(4)
O8 Zn2 O9 3_766 . 135.92(3)
O4 Fe1 O2 . 3_667 96.63(4)
O4 Fe1 O5 . 1_556 92.55(4)
O2 Fe1 O5 3_667 1_556 90.75(4)
O4 Fe1 O11 . . 90.37(4)
O2 Fe1 O11 3_667 . 171.82(3)
O5 Fe1 O11 1_556 . 93.18(4)
O4 Fe1 O8 . 3_766 164.34(4)
O2 Fe1 O8 3_667 3_766 97.38(3)
O5 Fe1 O8 1_556 3_766 94.22(3)
O11 Fe1 O8 . 3_766 75.18(3)
O4 Fe1 O12 . 3_666 93.16(4)
O2 Fe1 O12 3_667 3_666 82.55(4)
O5 Fe1 O12 1_556 3_666 171.65(3)
O11 Fe1 O12 . 3_666 92.86(4)
O8 Fe1 O12 3_766 3_666 81.77(3)
O1 Ca1 O1 . 4_575 167.91(4)
O1 Ca1 O2 . 4_575 126.91(3)
O1 Ca1 O2 4_575 4_575 60.49(3)
O1 Ca1 O7 . 1_455 92.62(3)
O1 Ca1 O7 4_575 1_455 90.17(3)
O2 Ca1 O7 4_575 1_455 120.77(3)
O1 Ca1 O6 . 4_476 89.31(3)
O1 Ca1 O6 4_575 4_476 102.55(3)
O2 Ca1 O6 4_575 4_476 72.04(3)
O7 Ca1 O6 1_455 4_476 65.76(3)
O1 Ca1 O10 . . 83.50(3)
O1 Ca1 O10 4_575 . 85.92(3)
O2 Ca1 O10 4_575 . 98.16(3)
O7 Ca1 O10 1_455 . 132.22(3)
O6 Ca1 O10 4_476 . 160.73(3)
O1 Ca1 O12 . . 97.73(3)
O1 Ca1 O12 4_575 . 71.19(3)
O2 Ca1 O12 4_575 . 126.00(3)
O7 Ca1 O12 1_455 . 79.74(3)
O6 Ca1 O12 4_476 . 145.10(3)
O10 Ca1 O12 . . 53.99(3)
O1 Ca1 O12 . 4_576 69.93(3)
O1 Ca1 O12 4_575 4_576 114.39(3)
O2 Ca1 O12 4_575 4_576 57.96(3)
O7 Ca1 O12 1_455 4_576 140.52(3)
O6 Ca1 O12 4_476 4_576 78.49(3)
O10 Ca1 O12 . 4_576 82.24(3)
O12 Ca1 O12 . 4_576 135.98(3)
O4 P1 O1 . . 114.24(6)
O4 P1 O2 . . 114.28(5)
O1 P1 O2 . . 104.36(5)
O4 P1 O3 . . 104.50(5)
O1 P1 O3 . . 109.05(5)
O2 P1 O3 . . 110.42(5)
O5 P2 O6 . . 110.07(5)
O5 P2 O7 . . 110.55(5)
O6 P2 O7 . . 109.20(5)
O5 P2 O8 . . 109.84(5)
O6 P2 O8 . . 111.11(5)
O7 P2 O8 . . 106.00(5)
O12 P3 O10 . . 107.69(5)
O12 P3 O9 . . 115.63(5)
O10 P3 O9 . . 110.75(5)
O12 P3 O11 . . 110.86(5)
O10 P3 O11 . . 111.50(5)
O9 P3 O11 . . 100.36(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Zn1 O9 . 1.9266(9)
Zn1 O7 . 1.9518(8)
Zn1 O10 4_575 1.9578(8)
Zn1 O6 4_576 2.0120(8)
Zn2 O3 1_655 1.9496(8)
Zn2 O11 . 2.0038(8)
Zn2 O3 3_666 2.0241(9)
Zn2 O8 3_766 2.0911(8)
Zn2 O9 . 2.3371(9)
Fe1 O4 . 1.8908(8)
Fe1 O2 3_667 1.9561(9)
Fe1 O5 1_556 1.9700(8)
Fe1 O11 . 2.0330(8)
Fe1 O8 3_766 2.0547(8)
Fe1 O12 3_666 2.1318(8)
Ca1 O1 . 2.2439(9)
Ca1 O1 4_575 2.3795(10)
Ca1 O2 4_575 2.4075(9)
Ca1 O7 1_455 2.4709(9)
Ca1 O6 4_476 2.4840(9)
Ca1 O10 . 2.4885(8)
Ca1 O12 . 2.8984(9)
P1 O4 . 1.5073(9)
P1 O1 . 1.5166(9)
P1 O2 . 1.5358(9)
P1 O3 . 1.5487(8)
P2 O5 . 1.5222(8)
P2 O6 . 1.5348(9)
P2 O7 . 1.5371(9)
P2 O8 . 1.5519(8)
P3 O12 . 1.5253(8)
P3 O10 . 1.5365(9)
P3 O9 . 1.5396(9)
P3 O11 . 1.5534(8)

_cod_database_fobs_code 2241800
