New Alkaline-Earth Metal Fluoroiodates Exhibiting Large Birefringence and Short Ultraviolet Cutoff Edge with Highly Polarizable (IO3F)2‒ Units
Gai, Minqiang; Tong, Tinghao; Wang, Ying; Yang, Zhihua; Pan, Shilie; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.0c01452

data_4003589
_publ_section_title
;
 New Alkaline-Earth Metal Fluoroiodates Exhibiting Large Birefringence and
 Short Ultraviolet Cutoff Edge with Highly Polarizable (IO3F)2-- Units
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c01452
_journal_year                    2020
_chemical_formula_moiety         'F2 I2 O5 Sr'
_chemical_formula_sum            'F2 I2 O5 Sr'
_chemical_formula_weight         459.42
_chemical_name_systematic        SrI2O5F2
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 109.699(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.462(3)
_cell_length_b                   7.2724(19)
_cell_length_c                   8.306(2)
_cell_measurement_reflns_used    1167
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.48
_cell_volume                     595.0(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3531
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.449
_diffrn_reflns_theta_min         2.068
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.448
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1036 before and 0.0468 after correction. The Ratio of minimum to maximum transmission is 0.6721. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.129
_exptl_crystal_description       prism
_exptl_crystal_F_000             808
_refine_diff_density_max         1.207
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.297
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1368
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0266
_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^)+(0.0158P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0566
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1158
_reflns_number_total             1368
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm0c01452_si_003.cif
_cod_data_source_block           1111111
_cod_original_cell_volume        594.9(3)
_cod_database_code               4003589
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
;
_shelx_res_checksum              63680
_shelx_hkl_checksum              62470
_olex2_submission_special_instructions 'No special instructions were received'