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
Chen, Shuang; Hoffmann, Stefan; Carrillo-Cabrera, Wilder; Akselrud, Lev G.; Prots, Yurii; Schwarz, Ulrich; Zhao, Jing-Tai; Kniep, Rüdiger; Journal of Solid State Chemistry 183 (2010) 658–661; doi:10.1016/j.jssc.2009.12.026

data_1563701
_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/[\s^2^(Fo^2^)+(0.0140P)^2^+4.8299P] where P=(Fo^2^+2Fc^2^)/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