Sr[B(OH)4](IO3) and Li4Sr5[B12O22(OH)4](IO3)2: Two Unprecedented Metal Borate-Iodates Showing Subtle Balance of Enlarged Band Gap and Birefringence
Peng, Guang; Lin, Chensheng; Zhao, Dan; Cao, Liling; Fan, Huixin; Chen, Kaichuang; Ye, Ning; Chemical Communications  (2019) –; doi:10.1039/C9CC05021C

data_7124031
_publ_section_title
;
 Sr[B(OH)4](IO3) and Li4Sr5[B12O22(OH)4](IO3)2: Two Unprecedented Metal
 Borate-Iodates Showing Subtle Balance of Enlarged Band Gap and
 Birefringence
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC05021C
_journal_year                    2019
_chemical_formula_moiety         'B1/2 H2 I1/2 O7/2 Sr1/2'
_chemical_formula_sum            'B H4 I O7 Sr'
_chemical_formula_weight         341.36
_chemical_name_systematic        'Strontium borate iodide'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-11-30 deposited with the CCDC.    2019-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                96.73(3)
_cell_angle_beta                 108.18(2)
_cell_angle_gamma                92.37(4)
_cell_formula_units_Z            2
_cell_length_a                   6.595(17)
_cell_length_b                   6.868(16)
_cell_length_c                   7.120(19)
_cell_measurement_reflns_used    1058
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5165
_cell_measurement_theta_min      3.0399
_cell_volume                     303.2(13)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0865
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3550
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_min         2.997
_exptl_absorpt_coefficient_mu    13.959
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6335
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    3.738
_exptl_crystal_description       Prism
_exptl_crystal_F_000             312
_exptl_crystal_recrystallization_method hydrothermal
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0500
_refine_diff_density_max         1.201
_refine_diff_density_min         -1.577
_refine_diff_density_rms         0.303
_refine_ls_extinction_coef       0.0052(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1384
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.244
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0148P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0757
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1226
_reflns_number_total             1384
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc05021c2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        303.3(13)
_cod_database_code               7124031
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              77825