#------------------------------------------------------------------------------
#$Date: 2023-04-10 18:44:46 +0300 (Mon, 10 Apr 2023) $
#$Revision: 282534 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/67/2016782.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_2016782
loop_
_publ_author_name
'Dordević, Tamara'
'Šutović, Sabina'
'Stojanović, Jovica'
'Karanović, Ljiljana'
_publ_section_title
;
 Sr, Ba and Cd arsenates with the apatite-type structure
;
_journal_coeditor_code           SQ3149
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i82
_journal_page_last               i86
_journal_paper_doi               10.1107/S0108270108023457
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Sr5 (As O4)3 F'
_chemical_formula_moiety         '3(As O4) , F , 5Sr'
_chemical_formula_structural     'Sr5 (As O4)3 F'
_chemical_formula_sum            'As3 F O12 Sr5'
_chemical_formula_weight         873.86
_chemical_name_common
;
Strontium fluorarsenate
;
_chemical_name_systematic
;
strontium arsenate fluoride
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   9.9900(10)
_cell_length_b                   9.9900(10)
_cell_length_c                   7.3950(10)
_cell_measurement_reflns_used    3683
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      1.017
_cell_volume                     639.15(13)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ATOMS (Dowty, 2000)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement
;
WinGX (Farrugia, 1999) and SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4782
_diffrn_reflns_theta_full        25.64
_diffrn_reflns_theta_max         25.64
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    28.507
_exptl_absorpt_correction_T_max  0.567
_exptl_absorpt_correction_T_min  0.263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Software?; Otwinowski & Minor, 1997; Otwinowski et al.,
2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.534
_refine_ls_extinction_coef       0.0023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.224
_refine_ls_R_factor_all          0.0177
_refine_ls_R_factor_gt           0.0165
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0152P)²+1.2009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0366
_refine_ls_wR_factor_ref         0.0371
_reflns_number_gt                421
_reflns_number_total             438
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sq3149.cif
_cod_data_source_block           I
_cod_database_code               2016782
_cod_database_fobs_code          2016782
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x-y, z'
'y, -x+y, z+1/2'
'-x+y, -x, z'
'x-y, x, z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'y, -x+y, -z'
'-y, x-y, -z-1/2'
'x-y, x, -z'
'-x+y, -x, -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_refinement_flags
_atom_site_occupancy
Sr Sr1 0.3333 0.6667 0.00132(7) 0.01060(17) Uani d S 1
Sr Sr2 0.23777(5) 0.98886(5) 0.2500 0.01059(15) Uani d S 1
As As1 0.40023(5) 0.37000(5) 0.2500 0.00793(16) Uani d S 1
O O1 0.3236(4) 0.4861(4) 0.2500 0.0138(7) Uani d S 1
O O2 0.5940(4) 0.4701(4) 0.2500 0.0159(7) Uani d S 1
O O3 0.3438(3) 0.2541(3) 0.0688(3) 0.0202(6) Uani d . 1
F F1 0.0000 0.0000 0.2500 0.0387(16) Uani d S 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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 5_565 3_665 73.48(8)
O1 Sr1 O1 5_565 . 73.48(8)
O1 Sr1 O1 3_665 . 73.48(8)
O1 Sr1 O2 5_565 11 93.76(7)
O1 Sr1 O2 3_665 11 154.24(10)
O1 Sr1 O2 . 11 125.12(9)
O1 Sr1 O2 5_565 9_565 125.12(9)
O1 Sr1 O2 3_665 9_565 93.76(7)
O1 Sr1 O2 . 9_565 154.24(10)
O2 Sr1 O2 11 9_565 75.09(8)
O1 Sr1 O2 5_565 7_665 154.24(10)
O1 Sr1 O2 3_665 7_665 125.12(9)
O1 Sr1 O2 . 7_665 93.76(7)
O2 Sr1 O2 11 7_665 75.09(8)
O2 Sr1 O2 9_565 7_665 75.09(8)
O1 Sr1 O3 5_565 9_565 68.56(8)
O1 Sr1 O3 3_665 9_565 88.08(9)
O1 Sr1 O3 . 9_565 141.19(8)
O2 Sr1 O3 11 9_565 66.28(8)
O2 Sr1 O3 9_565 9_565 57.64(8)
O2 Sr1 O3 7_665 9_565 124.33(7)
O1 Sr1 O3 5_565 11 88.08(9)
O1 Sr1 O3 3_665 11 141.19(8)
O1 Sr1 O3 . 11 68.56(8)
O2 Sr1 O3 11 11 57.64(8)
O2 Sr1 O3 9_565 11 124.33(7)
O2 Sr1 O3 7_665 11 66.28(8)
O3 Sr1 O3 9_565 11 117.00(3)
O1 Sr1 O3 5_565 7_665 141.19(8)
O1 Sr1 O3 3_665 7_665 68.56(8)
O1 Sr1 O3 . 7_665 88.08(9)
O2 Sr1 O3 11 7_665 124.33(7)
O2 Sr1 O3 9_565 7_665 66.28(8)
O2 Sr1 O3 7_665 7_665 57.64(8)
O3 Sr1 O3 9_565 7_665 117.00(3)
O3 Sr1 O3 11 7_665 117.00(3)
O1 Sr1 As1 5_565 11 94.19(6)
O1 Sr1 As1 3_665 11 166.40(5)
O1 Sr1 As1 . 11 97.83(7)
O2 Sr1 As1 11 11 28.58(7)
O2 Sr1 As1 9_565 11 98.16(6)
O2 Sr1 As1 7_665 11 64.87(7)
O3 Sr1 As1 9_565 11 92.77(5)
O3 Sr1 As1 11 11 29.37(5)
O3 Sr1 As1 7_665 11 122.47(5)
O1 Sr1 As1 5_565 9_565 97.83(7)
O1 Sr1 As1 3_665 9_565 94.19(6)
O1 Sr1 As1 . 9_565 166.40(5)
O2 Sr1 As1 11 9_565 64.87(7)
O2 Sr1 As1 9_565 9_565 28.58(7)
O2 Sr1 As1 7_665 9_565 98.16(6)
O3 Sr1 As1 9_565 9_565 29.37(5)
O3 Sr1 As1 11 9_565 122.47(5)
O3 Sr1 As1 7_665 9_565 92.77(5)
As1 Sr1 As1 11 9_565 93.164(13)
O1 Sr1 As1 5_565 7_665 166.40(5)
O1 Sr1 As1 3_665 7_665 97.83(7)
O1 Sr1 As1 . 7_665 94.19(6)
O2 Sr1 As1 11 7_665 98.16(6)
O2 Sr1 As1 9_565 7_665 64.87(7)
O2 Sr1 As1 7_665 7_665 28.58(7)
O3 Sr1 As1 9_565 7_665 122.47(5)
O3 Sr1 As1 11 7_665 92.77(5)
O3 Sr1 As1 7_665 7_665 29.37(5)
As1 Sr1 As1 11 7_665 93.164(13)
As1 Sr1 As1 9_565 7_665 93.164(13)
F1 Sr2 O3 1_565 4_565 103.38(6)
F1 Sr2 O3 1_565 9_565 103.38(6)
O3 Sr2 O3 4_565 9_565 139.15(12)
F1 Sr2 O2 1_565 3_665 150.23(7)
O3 Sr2 O2 4_565 3_665 85.91(6)
O3 Sr2 O2 9_565 3_665 85.91(6)
F1 Sr2 O3 1_565 8_566 82.33(6)
O3 Sr2 O3 4_565 8_566 77.52(5)
O3 Sr2 O3 9_565 8_566 136.41(9)
O2 Sr2 O3 3_665 8_566 72.03(8)
F1 Sr2 O3 1_565 1_565 82.33(6)
O3 Sr2 O3 4_565 1_565 136.41(9)
O3 Sr2 O3 9_565 1_565 77.52(5)
O2 Sr2 O3 3_665 1_565 72.03(8)
O3 Sr2 O3 8_566 1_565 60.24(10)
F1 Sr2 O1 1_565 5_565 108.94(6)
O3 Sr2 O1 4_565 5_565 71.21(6)
O3 Sr2 O1 9_565 5_565 71.20(6)
O2 Sr2 O1 3_665 5_565 100.83(10)
O3 Sr2 O1 8_566 5_565 148.39(6)
O3 Sr2 O1 1_565 5_565 148.39(6)
F1 Sr2 As1 1_565 1_565 82.863(13)
O3 Sr2 As1 4_565 1_565 106.73(6)
O3 Sr2 As1 9_565 1_565 106.73(6)
O2 Sr2 As1 3_665 1_565 67.37(7)
O3 Sr2 As1 8_566 1_565 30.16(5)
O3 Sr2 As1 1_565 1_565 30.16(5)
O1 Sr2 As1 5_565 1_565 168.20(6)
F1 Sr2 As1 1_565 5_565 79.973(13)
O3 Sr2 As1 4_565 5_565 77.47(5)
O3 Sr2 As1 9_565 5_565 77.47(5)
O2 Sr2 As1 3_665 5_565 129.79(7)
O3 Sr2 As1 8_566 5_565 144.92(5)
O3 Sr2 As1 1_565 5_565 144.92(5)
O1 Sr2 As1 5_565 5_565 28.97(6)
As1 Sr2 As1 1_565 5_565 162.836(17)
F1 Sr2 As1 1_565 3_665 172.224(18)
O3 Sr2 As1 4_565 3_665 78.81(6)
O3 Sr2 As1 9_565 3_665 78.81(6)
O2 Sr2 As1 3_665 3_665 21.99(7)
O3 Sr2 As1 8_566 3_665 90.95(6)
O3 Sr2 As1 1_565 3_665 90.95(6)
O1 Sr2 As1 5_565 3_665 78.84(6)
As1 Sr2 As1 1_565 3_665 89.361(17)
As1 Sr2 As1 5_565 3_665 107.803(17)
F1 Sr2 Sr1 1_565 . 129.401(12)
O3 Sr2 Sr1 4_565 . 95.50(6)
O3 Sr2 Sr1 9_565 . 43.72(6)
O2 Sr2 Sr1 3_665 . 76.44(6)
O3 Sr2 Sr1 8_566 . 148.06(6)
O3 Sr2 Sr1 1_565 . 114.22(5)
O1 Sr2 Sr1 5_565 . 36.01(4)
As1 Sr2 Sr1 1_565 . 135.346(12)
As1 Sr2 Sr1 5_565 . 58.857(9)
As1 Sr2 Sr1 3_665 . 57.136(8)
F1 Sr2 Sr1 1_565 8_556 129.401(12)
O3 Sr2 Sr1 4_565 8_556 43.72(6)
O3 Sr2 Sr1 9_565 8_556 95.50(6)
O2 Sr2 Sr1 3_665 8_556 76.44(6)
O3 Sr2 Sr1 8_566 8_556 114.22(5)
O3 Sr2 Sr1 1_565 8_556 148.06(6)
O1 Sr2 Sr1 5_565 8_556 36.01(4)
As1 Sr2 Sr1 1_565 8_556 135.346(12)
As1 Sr2 Sr1 5_565 8_556 58.857(9)
As1 Sr2 Sr1 3_665 8_556 57.136(8)
Sr1 Sr2 Sr1 . 8_556 51.798(16)
O3 As1 O3 . 8_556 106.40(17)
O3 As1 O2 . . 107.56(11)
O3 As1 O2 8_556 . 107.56(11)
O3 As1 O1 . . 111.44(10)
O3 As1 O1 8_556 . 111.44(10)
O2 As1 O1 . . 112.15(16)
O3 As1 Sr2 . 1_545 53.30(8)
O3 As1 Sr2 8_556 1_545 53.30(8)
O2 As1 Sr2 . 1_545 116.24(11)
O1 As1 Sr2 . 1_545 131.61(11)
O3 As1 Sr1 . 2_665 111.89(8)
O3 As1 Sr1 8_556 2_665 60.05(9)
O2 As1 Sr1 . 2_665 48.27(8)
O1 As1 Sr1 . 2_665 136.35(7)
Sr2 As1 Sr1 1_545 2_665 80.599(11)
O3 As1 Sr1 . 7_665 60.05(9)
O3 As1 Sr1 8_556 7_665 111.89(8)
O2 As1 Sr1 . 7_665 48.27(8)
O1 As1 Sr1 . 7_665 136.35(7)
Sr2 As1 Sr1 1_545 7_665 80.599(11)
Sr1 As1 Sr1 2_665 7_665 65.988(19)
O3 As1 Sr2 . 3_665 80.01(9)
O3 As1 Sr2 8_556 3_665 80.01(9)
O2 As1 Sr2 . 3_665 166.59(11)
O1 As1 Sr2 . 3_665 54.44(11)
Sr2 As1 Sr2 1_545 3_665 77.164(17)
Sr1 As1 Sr2 2_665 3_665 139.980(11)
Sr1 As1 Sr2 7_665 3_665 139.980(12)
O3 As1 Sr2 . 5_565 122.77(9)
O3 As1 Sr2 8_556 5_565 122.77(9)
O1 As1 Sr2 . 5_565 77.76(11)
Sr2 As1 Sr2 1_545 5_565 150.639(17)
Sr1 As1 Sr2 2_665 5_565 74.871(10)
Sr1 As1 Sr2 7_665 5_565 74.871(10)
Sr2 As1 Sr2 3_665 5_565 132.197(17)
O3 As1 Sr1 . 8_556 142.47(8)
O3 As1 Sr1 8_556 8_556 91.26(8)
O2 As1 Sr1 . 8_556 97.74(10)
Sr2 As1 Sr1 1_545 8_556 135.826(12)
Sr1 As1 Sr1 2_665 8_556 105.633(9)
Sr1 As1 Sr1 7_665 8_556 142.540(13)
Sr2 As1 Sr1 3_665 8_556 70.617(10)
Sr2 As1 Sr1 5_565 8_556 67.785(9)
O3 As1 Sr1 . . 91.26(8)
O3 As1 Sr1 8_556 . 142.47(8)
O2 As1 Sr1 . . 97.74(10)
Sr2 As1 Sr1 1_545 . 135.826(12)
Sr1 As1 Sr1 2_665 . 142.540(13)
Sr1 As1 Sr1 7_665 . 105.633(9)
Sr2 As1 Sr1 3_665 . 70.617(10)
Sr2 As1 Sr1 5_565 . 67.785(9)
Sr1 As1 Sr1 8_556 . 57.555(17)
As1 O1 Sr1 . 8_556 128.37(8)
As1 O1 Sr1 . . 128.37(8)
Sr1 O1 Sr1 8_556 . 92.62(10)
As1 O1 Sr2 . 3_665 96.59(13)
Sr1 O1 Sr2 8_556 3_665 103.28(9)
Sr1 O1 Sr2 . 3_665 103.28(9)
As1 O2 Sr2 . 5_565 123.61(16)
As1 O2 Sr1 . 2_665 103.15(11)
Sr2 O2 Sr1 5_565 2_665 115.37(9)
As1 O2 Sr1 . 7_665 103.15(11)
Sr2 O2 Sr1 5_565 7_665 115.37(9)
Sr1 O2 Sr1 2_665 7_665 90.56(10)
As1 O3 Sr2 . 11_655 141.35(12)
As1 O3 Sr2 . 1_545 96.53(11)
Sr2 O3 Sr2 11_655 1_545 117.14(9)
As1 O3 Sr1 . 7_665 90.59(10)
Sr2 O3 Sr1 11_655 7_665 100.27(9)
Sr2 O3 Sr1 1_545 7_665 101.06(7)
Sr2 F1 Sr2 5_455 3_665 120.0
Sr2 F1 Sr2 5_455 1_545 120.0
Sr2 F1 Sr2 3_665 1_545 120.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Sr1 O1 5_565 2.543(2)
Sr1 O1 3_665 2.543(2)
Sr1 O1 . 2.543(2)
Sr1 O2 11 2.616(2)
Sr1 O2 9_565 2.616(2)
Sr1 O2 7_665 2.616(2)
Sr1 O3 9_565 2.957(3)
Sr1 O3 11 2.957(3)
Sr1 O3 7_665 2.957(3)
Sr1 As1 11 3.4129(5)
Sr1 As1 9_565 3.4129(5)
Sr1 As1 7_665 3.4129(5)
Sr2 F1 1_565 2.4328(5)
Sr2 O3 4_565 2.515(2)
Sr2 O3 9_565 2.515(2)
Sr2 O2 3_665 2.530(3)
Sr2 O3 8_566 2.671(2)
Sr2 O3 1_565 2.671(2)
Sr2 O1 5_565 2.821(3)
Sr2 As1 1_565 3.3094(7)
Sr2 As1 5_565 3.4453(7)
Sr2 As1 3_665 3.7290(7)
Sr2 Sr1 8_556 4.2103(6)
As1 O3 . 1.674(2)
As1 O3 8_556 1.674(2)
As1 O2 . 1.677(3)
As1 O1 . 1.680(3)
As1 Sr2 1_545 3.3094(7)
As1 Sr1 2_665 3.4129(5)
As1 Sr1 7_665 3.4129(5)
As1 Sr2 3_665 3.4453(7)
As1 Sr2 5_565 3.7290(7)
As1 Sr1 8_556 3.8200(6)
O1 Sr1 8_556 2.543(2)
O1 Sr2 3_665 2.821(3)
O2 Sr2 5_565 2.530(3)
O2 Sr1 2_665 2.616(2)
O2 Sr1 7_665 2.616(2)
O3 Sr2 11_655 2.515(2)
O3 Sr2 1_545 2.671(2)
O3 Sr1 7_665 2.957(3)
F1 Sr2 5_455 2.4328(5)
F1 Sr2 3_665 2.4328(5)
F1 Sr2 1_545 2.4328(5)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010344
