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_7124030
_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_sum            'B12 H4 I2 Li4 O32 Sr5'
_chemical_formula_weight         1365.41
_chemical_name_common            Li4Sr5[B12O24(OH2)2](IO3)2
_chemical_name_systematic        Li4Sr5[B12O24(OH2)2](IO3)2
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc211jl7
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-11-17 deposited with the CCDC.    2019-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 123.625(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.245(8)
_cell_length_b                   11.239(5)
_cell_length_c                   9.215(5)
_cell_measurement_reflns_used    1898
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.4960
_cell_volume                     1228.5(11)
_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 0.991
_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  0.0316
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4900
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         2.869
_exptl_absorpt_coefficient_mu    13.446
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8598
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    3.691
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1256
_exptl_crystal_recrystallization_method 'hydrothermal method'
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0220
_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^)+(0.0246P)^2^+0.4350P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0513
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1367
_reflns_number_total             1472
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc05021c2.cif
_cod_data_source_block           1
_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_database_code               7124030
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              74285