#------------------------------------------------------------------------------
#$Date: 2021-06-25 12:34:41 +0300 (Fri, 25 Jun 2021) $
#$Revision: 266680 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/37/1563701.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1563701
loop_
_publ_author_name
'Chen, Shuang'
'Hoffmann, Stefan'
'Carrillo-Cabrera, Wilder'
'Akselrud, Lev G.'
'Prots, Yurii'
'Schwarz, Ulrich'
'Zhao, Jing-Tai'
'Kniep, Rüdiger'
_publ_section_title
;
 Sr10[(PO4)5.5(BO4)0.5](BO2): Growth and crystal structure of a strontium
 phosphate orthoborate metaborate closely related to the apatite-type
 crystal structure
;
_journal_issue                   3
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              658
_journal_page_last               661
_journal_paper_doi               10.1016/j.jssc.2009.12.026
_journal_volume                  183
_journal_year                    2010
_chemical_formula_iupac          Sr10[(PO4)5.5(BO4)0.5](BO2)
_chemical_formula_sum            'B1.5 O26 P5.5 Sr10'
_chemical_formula_weight         1478.75
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   9.7973(8)
_cell_length_b                   9.7973(8)
_cell_length_c                   7.3056(8)
_cell_measurement_reflns_used    2847
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.3177
_cell_measurement_theta_min      2.4005
_cell_volume                     607.29(10)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997'
_diffrn_ambient_temperature      295.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
scan:
	Number of images: 300
	           Slice: -120.0000 - 120.0000
	     Image width: 0.8000
	        Exp time: 70.0000
	   Rotation axis: Phi
	           Omega: -10.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 48.1900
	          2theta: -20.0000
;
_diffrn_measurement_device       'Rigaku AFC7'
_diffrn_measurement_device_details
;
AFC7: Eulerian 3 circle
;
_diffrn_measurement_method       oscillation
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0273
_diffrn_orient_matrix_UB_12      0.1037
_diffrn_orient_matrix_UB_13      -0.0489
_diffrn_orient_matrix_UB_21      0.1034
_diffrn_orient_matrix_UB_22      0.0511
_diffrn_orient_matrix_UB_23      0.0241
_diffrn_orient_matrix_UB_31      0.0569
_diffrn_orient_matrix_UB_32      -0.065
_diffrn_orient_matrix_UB_33      -0.1062
_diffrn_radiation_detector       'CCD Saturn724+ (2x2 bin mode)'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3321
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         2.4
_diffrn_source_current           34.0000
_diffrn_source_power             1.7000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    22.248
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.3323
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.043
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.144
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0140P)²+4.8299P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                873
_reflns_number_total             989
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-658.cif
_cod_data_source_block           sc_0722a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P-3
_cod_original_formula_sum        'B1.50 O26 P5.50 Sr10'
_cod_database_code               1563701
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.3333 0.6667 0.00690(14) 0.0185(3) Uani 1 3 d S . .
Sr2 Sr 0.3333 0.6667 0.50644(13) 0.0163(2) Uani 1 3 d S . .
Sr3 Sr 0.24911(8) -0.01580(8) 0.24588(9) 0.02283(19) Uani 1 1 d . . .
P1 P 0.3993(2) 0.3678(2) 0.2508(2) 0.0137(4) Uani 0.91667 1 d P . .
B1 B 0.3993(2) 0.3678(2) 0.2508(2) 0.0137(4) Uani 0.08333 1 d P . .
O1 O 0.3345(6) 0.4823(5) 0.2539(6) 0.0183(10) Uani 1 1 d . . .
O2 O 0.5779(6) 0.4590(6) 0.2323(7) 0.0253(11) Uani 1 1 d . . .
O3 O 0.3293(7) 0.2538(6) 0.0899(7) 0.0317(13) Uani 1 1 d . . .
O4 O 0.3585(7) 0.2704(7) 0.4281(7) 0.0328(13) Uani 1 1 d . . .
B2 B 0 0 0.5 0.047(7) Uani 1 6 d S . .
O5 O 0 0 0.3243(16) 0.047(3) Uani 1 3 d S . .
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 0.006 '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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Sr1 O2 77.52(17) 6 5_565
O2 Sr1 O2 77.52(17) 6 4_665
O2 Sr1 O2 77.52(17) 5_565 4_665
O2 Sr1 O1 154.41(15) 6 2_665
O2 Sr1 O1 91.12(15) 5_565 2_665
O2 Sr1 O1 122.76(15) 4_665 2_665
O2 Sr1 O1 91.12(15) 6 3_565
O2 Sr1 O1 122.76(15) 5_565 3_565
O2 Sr1 O1 154.41(15) 4_665 3_565
O1 Sr1 O1 75.70(15) 2_665 3_565
O2 Sr1 O1 122.76(15) 6 .
O2 Sr1 O1 154.41(15) 5_565 .
O2 Sr1 O1 91.12(15) 4_665 .
O1 Sr1 O1 75.70(15) 2_665 .
O1 Sr1 O1 75.70(15) 3_565 .
O2 Sr1 O3 67.38(14) 6 5_565
O2 Sr1 O3 51.45(14) 5_565 5_565
O2 Sr1 O3 122.07(14) 4_665 5_565
O1 Sr1 O3 87.55(14) 2_665 5_565
O1 Sr1 O3 72.22(14) 3_565 5_565
O1 Sr1 O3 146.61(13) . 5_565
O2 Sr1 O3 51.45(14) 6 6
O2 Sr1 O3 122.07(14) 5_565 6
O2 Sr1 O3 67.38(14) 4_665 6
O1 Sr1 O3 146.61(13) 2_665 6
O1 Sr1 O3 87.55(14) 3_565 6
O1 Sr1 O3 72.22(14) . 6
O3 Sr1 O3 114.87(7) 5_565 6
O2 Sr1 O3 122.07(14) 6 4_665
O2 Sr1 O3 67.38(14) 5_565 4_665
O2 Sr1 O3 51.45(14) 4_665 4_665
O1 Sr1 O3 72.22(14) 2_665 4_665
O1 Sr1 O3 146.61(13) 3_565 4_665
O1 Sr1 O3 87.55(14) . 4_665
O3 Sr1 O3 114.87(7) 5_565 4_665
O3 Sr1 O3 114.87(7) 6 4_665
O1 Sr2 O1 74.72(15) 3_565 2_665
O1 Sr2 O1 74.72(15) 3_565 .
O1 Sr2 O1 74.72(15) 2_665 .
O1 Sr2 O2 124.47(15) 3_565 5_566
O1 Sr2 O2 94.15(14) 2_665 5_566
O1 Sr2 O2 155.14(15) . 5_566
O1 Sr2 O2 94.15(14) 3_565 6_556
O1 Sr2 O2 155.14(15) 2_665 6_556
O1 Sr2 O2 124.47(15) . 6_556
O2 Sr2 O2 73.61(17) 5_566 6_556
O1 Sr2 O2 155.14(15) 3_565 4_666
O1 Sr2 O2 124.47(15) 2_665 4_666
O1 Sr2 O2 94.15(14) . 4_666
O2 Sr2 O2 73.61(17) 5_566 4_666
O2 Sr2 O2 73.61(17) 6_556 4_666
O1 Sr2 O4 70.75(15) 3_565 5_566
O1 Sr2 O4 83.96(15) 2_665 5_566
O1 Sr2 O4 143.12(14) . 5_566
O2 Sr2 O4 53.88(15) 5_566 5_566
O2 Sr2 O4 71.31(15) 6_556 5_566
O2 Sr2 O4 122.72(15) 4_666 5_566
O1 Sr2 O4 83.96(15) 3_565 6_556
O1 Sr2 O4 143.12(14) 2_665 6_556
O1 Sr2 O4 70.75(15) . 6_556
O2 Sr2 O4 122.72(15) 5_566 6_556
O2 Sr2 O4 53.88(15) 6_556 6_556
O2 Sr2 O4 71.31(15) 4_666 6_556
O4 Sr2 O4 117.15(6) 5_566 6_556
O1 Sr2 O4 143.12(14) 3_565 4_666
O1 Sr2 O4 70.75(15) 2_665 4_666
O1 Sr2 O4 83.96(15) . 4_666
O2 Sr2 O4 71.31(15) 5_566 4_666
O2 Sr2 O4 122.72(15) 6_556 4_666
O2 Sr2 O4 53.88(15) 4_666 4_666
O4 Sr2 O4 117.15(6) 5_566 4_666
O4 Sr2 O4 117.15(6) 6_556 4_666
O2 Sr3 O4 87.25(17) 2_655 5_556
O2 Sr3 O3 86.26(17) 2_655 5
O4 Sr3 O3 146.88(19) 5_556 5
O2 Sr3 O5 148.04(14) 2_655 .
O4 Sr3 O5 91.2(3) 5_556 .
O3 Sr3 O5 110.8(3) 5 .
O2 Sr3 O3 76.15(17) 2_655 .
O4 Sr3 O3 132.12(16) 5_556 .
O3 Sr3 O3 77.26(11) 5 .
O5 Sr3 O3 81.47(18) . .
O2 Sr3 O1 105.61(15) 2_655 3
O4 Sr3 O1 72.31(15) 5_556 3
O3 Sr3 O1 78.29(16) 5 3
O5 Sr3 O1 104.26(10) . 3
O3 Sr3 O1 155.32(14) . 3
O2 Sr3 O4 73.91(17) 2_655 .
O4 Sr3 O4 77.74(10) 5_556 .
O3 Sr3 O4 130.81(16) 5 .
O5 Sr3 O4 74.57(16) . .
O3 Sr3 O4 54.63(15) . .
O1 Sr3 O4 150.01(14) 3 .
O2 P1 O3 109.0(3) . .
O2 P1 O4 107.7(3) . .
O3 P1 O4 108.2(3) . .
O2 P1 O1 110.2(3) . .
O3 P1 O1 110.3(3) . .
O4 P1 O1 111.5(3) . .
O5 B2 O5 180.0000(10) 4_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 O2 2.529(5) 6
Sr1 O2 2.529(5) 5_565
Sr1 O2 2.529(5) 4_665
Sr1 O1 2.557(4) 2_665
Sr1 O1 2.557(4) 3_565
Sr1 O1 2.557(4) .
Sr1 O3 3.075(6) 5_565
Sr1 O3 3.075(6) 6
Sr1 O3 3.075(6) 4_665
Sr2 O1 2.586(4) 3_565
Sr2 O1 2.586(4) 2_665
Sr2 O1 2.586(4) .
Sr2 O2 2.643(5) 5_566
Sr2 O2 2.643(5) 6_556
Sr2 O2 2.643(5) 4_666
Sr2 O4 2.804(6) 5_566
Sr2 O4 2.804(6) 6_556
Sr2 O4 2.804(6) 4_666
Sr3 O2 2.481(5) 2_655
Sr3 O4 2.523(5) 5_556
Sr3 O3 2.528(5) 5
Sr3 O5 2.586(3) .
Sr3 O3 2.611(5) .
Sr3 O1 2.764(5) 3
Sr3 O4 2.789(5) .
P1 O2 1.522(5) .
P1 O3 1.527(5) .
P1 O4 1.539(5) .
P1 O1 1.540(5) .
O1 Sr3 2.764(5) 2
O2 Sr3 2.481(5) 3_665
O2 Sr1 2.529(5) 4_665
O2 Sr2 2.643(5) 4_666
O3 Sr3 2.528(5) 6
O3 Sr1 3.075(6) 4_665
O4 Sr3 2.523(5) 6_556
O4 Sr2 2.804(6) 4_666
B2 O5 1.284(11) 4_556
B2 O5 1.284(11) .
