M(B(SeO3)3)H2O(M = Al, Ga):The first boroselenites with a unique sandwich like double-layer structure
Cao, Ming-Yang; Hu, Chun-Li; Kong, Fang; Xiong, Zheyao; Mao, Jiang-Gao; Dalton Transactions  (2021) –; doi:10.1039/D1DT02890A

data_7708360
_publ_section_title
;
 M(B(SeO3)3)H2O(M = Al, Ga):The first boroselenites with a unique sandwich
 like double-layer structure
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02890A
_journal_year                    2021
_chemical_formula_sum            'Al B H2 O10 Se3'
_chemical_formula_weight         436.69
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-09-17 deposited with the CCDC.	2021-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.4650(5)
_cell_length_b                   8.7788(7)
_cell_length_c                   21.9237(14)
_cell_measurement_reflns_used    4053
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.9790
_cell_measurement_theta_min      3.6680
_cell_volume                     1629.21(19)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11734
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         3.040
_exptl_absorpt_coefficient_mu    13.696
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.9f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.561
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1793
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0157P)^2^+5.2315P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0563
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1610
_reflns_number_total             1793
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02890a2.cif
_cod_data_source_block           AlB(SeO3)3(H2O)
_cod_database_code               7708360
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.056
_shelx_estimated_absorpt_t_max   0.105
_shelx_res_checksum              37739