Crystal structure of distrontium oxide diiodide, Sr~2~OI~2~
Reckeweg, O.; DiSalvo, F. J.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 271–272; doi:

data_8102957
_publ_section_title
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Crystal structure of distrontium oxide diiodide, Sr~2~OI~2~
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_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              271
_journal_page_last               272
_journal_volume                  221
_journal_year                    2006
_chemical_formula_structural     Sr2OI2
_chemical_formula_sum            'I2 O Sr2'
_chemical_formula_weight         445.04
_chemical_name_common            'Distrontium oxide diiodide'
_chemical_name_systematic        'Distrontium oxide diiodide'
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_atom_sites_solution_hydrogens   -
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4123(11)
_cell_length_b                   12.955(3)
_cell_length_c                   6.4748(10)
_cell_measurement_reflns_used    856
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      37.38
_cell_measurement_theta_min      3.13
_cell_volume                     621.8(2)
_computing_cell_refinement       'Bruker APEXII'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker SAINT Plus'
_computing_molecular_graphics    'DIAMOND 2.1.c'
_computing_publication_material  'DIAMOND 2.1.c'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker X8 Apex II & 4K CCD'
_diffrn_measurement_method       phi/omega
_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  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7087
_diffrn_reflns_theta_full        37.38
_diffrn_reflns_theta_max         37.38
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    26.952
_exptl_absorpt_correction_T_max  0.6147
_exptl_absorpt_correction_T_min  0.1736
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick 2003)'
_exptl_crystal_colour            'transparent colorless'
_exptl_crystal_density_diffrn    4.755
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.831
_refine_diff_density_min         -2.819
_refine_diff_density_rms         0.366
_refine_ls_extinction_coef       0.00086(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    -
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0098P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0598
_reflns_number_gt                709
_reflns_number_total             856
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409896.cff
_cod_data_source_block           sr2oi2
_cod_depositor_comments
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Fixing incorrect atom type site symbols. For the correct values, the
original paper at
ftp://ftp.oldenbourg.de/pub/download/frei/ncs/221-3/409896.pdf was
consulted.

Antanas Vaitkus
2013-03-01

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_original_cell_volume        621.73(18)
_cod_database_code               8102957