Apatite-type SrPr~4~(SiO~4~)~3~O
Sakakura, Terutoshi; Kamoshita, Minami; Iguchi, Hironaga; Wang, Jun; Ishizawa, Nobuo; Acta Crystallographica Section E 66 (2010) i68–; doi:10.1107/S1600536810033349

data_2228065
_publ_section_title
;
 Apatite-type SrPr~4~(SiO~4~)~3~O
;
_journal_coeditor_code           WM2391
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i68
_journal_paper_doi               10.1107/S1600536810033349
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'Sr Pr4 (Si O4)3 O'
_chemical_formula_structural     'Sr Pr4 (Si O4)3 O'
_chemical_formula_sum            'O13 Pr4 Si3 Sr'
_chemical_formula_weight         943.53
_chemical_name_systematic
;
Strontium tetrapraseodymium tri(silicate) oxide
;
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.59990(10)
_cell_length_b                   9.59990(10)
_cell_length_c                   7.13880(10)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      61.74
_cell_measurement_theta_min      4.25
_cell_volume                     569.756(12)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ATOMS for Windows (Dowty, 2006)'
_computing_publication_material
'PLATON (Spek, 2009) and publCIF (Westrip, 2010)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) and WinGX (Farrugia, 1999)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0304
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31664
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        62.04
_diffrn_reflns_theta_max         62.04
_diffrn_reflns_theta_min         3.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    21.817
_exptl_absorpt_correction_T_max  0.5462
_exptl_absorpt_correction_T_min  0.2401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.5
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.033
_refine_diff_density_max         2.447
_refine_diff_density_min         -1.753
_refine_ls_extinction_coef       0.0052(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_matrix_type           full
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_refine_ls_number_parameters     42
_refine_ls_number_reflns         3151
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0177
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0249P)^2^+0.3254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0454
_refine_ls_wR_factor_ref         0.0468
_reflns_number_gt                2815
_reflns_number_total             3151
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2391.cif
_cod_data_source_block           I
_cod_original_cell_volume        569.757(12)
_cod_database_code               2228065
_cod_database_fobs_code          2228065