Strontium oxide iodide
Barker, Marten G.; Francesconi, M. Grazia; Shutt, Thomas H.; Wilson, Claire; Acta Crystallographica, Section E: Structure Reports Online 57 (2001) i44–i45; doi:10.1107/s1600536801006626

data_1100068
_publ_section_title
;
 Strontium oxide iodide
;
_journal_coden_ASTM              ACSEBH
_journal_issue                   6
_journal_name_full
;
 Acta Crystallographica, Section E: Structure Reports Online
;
_journal_page_first              i44
_journal_page_last               i45
_journal_paper_doi               10.1107/s1600536801006626
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         '6(I), O, 4(Sr)'
_chemical_formula_sum            'I6 O Sr4'
_chemical_formula_weight         1127.88
_chemical_name_common            'strontium oxide iodide'
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(0)
_cell_angle_beta                 90.000(0)
_cell_angle_gamma                120.000(0)
_cell_formula_units_Z            2
_cell_length_a                   10.747(1)
_cell_length_b                   10.747(1)
_cell_length_c                   7.8678(9)
_cell_measurement_reflns_used    841
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      5.9
_cell_volume                     787.0(3)
_computing_cell_refinement       'Bruker SAINT version 6.02a (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.054 (Bruker, 1998)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    'ATOMS (Dowty, 1998)'
_computing_publication_material  'SHELXL-97; PLATON (Spek, 2000)'
_computing_structure_refinement
'SHELXL-97 (Sheldrick, 1997); WINGX (Farrugia, 1999)'
_computing_structure_solution    'SIR97, (Altomare et al, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3527
_diffrn_reflns_theta_full        28.97
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         5.9
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    25.213
_exptl_absorpt_correction_T_max  0.365
_exptl_absorpt_correction_T_min  0.272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.760
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_thermal_history
'heated at 1000C for 24 hours; cooled to room temperature at 1C/hour'
_refine_diff_density_max         1.271
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.210
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.064(18)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         721
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0297
_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/[\s^2^(Fo^2^)+(0.0206P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0548
_reflns_number_gt                586
_reflns_number_total             776
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             2200256
_cod_original_sg_symbol_H-M      P63mc
_cod_database_code               1100068