Tetrasamarium(II) oxide hexaiodide, Sm~4~OI~6~
Hammerich, Stefanie; Pantenburg, Ingo; Meyer, Gerd; Acta Crystallographica Section E 61 (2005) i234–i236; doi:10.1107/S1600536805031934

data_2207378
_publ_section_title
;
 Tetrasamarium(II) oxide hexaiodide, Sm~4~OI~6~
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i234
_journal_page_last               i236
_journal_paper_doi               10.1107/S1600536805031934
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Sm4 O I6'
_chemical_formula_structural     'Sm4 O I6'
_chemical_formula_sum            'I6 O Sm4'
_chemical_formula_weight         1378.80
_chemical_name_common            'tetrasamarium(II) oxide hexaiodide'
_chemical_name_systematic        'tetrasamarium hexaiodine oxygen'
_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
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.4415(8)
_cell_length_b                   10.4415(8)
_cell_length_c                   8.0464(7)
_cell_measurement_reflns_used    16703
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.20
_cell_measurement_theta_min      2.25
_cell_volume                     759.73(11)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       '\w and \f'
_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  0.0870
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17645
_diffrn_reflns_theta_full        32.20
_diffrn_reflns_theta_max         32.20
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    27.382
_exptl_absorpt_correction_T_max  0.1180
_exptl_absorpt_correction_T_min  0.0286
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'[X-RED32 (Stoe & Cie, 2001) and X-SHAPE (Stoe & Cie, 1999)]'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.027
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.377
_refine_diff_density_min         -1.612
_refine_ls_abs_structure_details 'Flack (1983), 412 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(6)
_refine_ls_extinction_coef       0.0108(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         957
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0404P)^2^+30.1615P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                917
_reflns_number_total             957
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm6099.cif
_cod_data_source_block           I
_cod_database_code               2207378
_cod_database_fobs_code          2207378