Syntheses, Structures and Optical Properties of Two B3O7 Cluster-based Borates
Chen, Chong-An; Yang, Guo-Yu; CrystEngComm  (2022) –; doi:10.1039/D1CE01579F

data_7244188
_publ_section_title
;
 Syntheses, Structures and Optical Properties of Two B3O7 Cluster-based
 Borates
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D1CE01579F
_journal_year                    2022
_chemical_formula_sum            'B21 Ca3 H6 Li3 O39'
_chemical_formula_weight         998.12
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_Hall           'P 32 2"'
_space_group_name_H-M_alt        'P 32 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-11-19 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   8.7306(5)
_cell_length_b                   8.7306(5)
_cell_length_c                   12.5809(8)
_cell_measurement_reflns_used    9493
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.39
_cell_measurement_theta_min      2.69
_cell_volume                     830.48(9)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11181
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.385
_diffrn_reflns_theta_min         2.694
_exptl_absorpt_coefficient_mu    0.637
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.996
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_refine_diff_density_max         1.482
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.97(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1739
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.234
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0616P)^2^+0.6414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.0975
_reflns_Friedel_coverage         0.677
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.921
_reflns_number_gt                1725
_reflns_number_total             1739
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01579f2.cif
_cod_data_source_block           B
_cod_original_cell_volume        830.48(11)
_cod_original_formula_sum        'B21 H6 Ca3 Li3 O39'
_cod_database_code               7244188
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              88059