Li3Ba4Sc3(BO3)4(B2O5)2: featuring the coexistence of isolated BO3 and B2O5 units
Meng, Xianghe; Xia, Mingjun; Li, Rukang; New Journal of Chemistry 43 (2019) 11469–; doi:10.1039/C9NJ02710F

data_7058492
_publ_section_title
;
 Li3Ba4Sc3(BO3)4(B2O5)2: featuring the coexistence of isolated BO3 and
 B2O5 units
;
_journal_issue                   29
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11469
_journal_paper_doi               10.1039/C9NJ02710F
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'B8 Ba4 Li3 O22 Sc3'
_chemical_formula_weight         1143.54
_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'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-04-22 deposited with the CCDC.    2019-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                85.069(2)
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_cell_angle_gamma                62.795(2)
_cell_formula_units_Z            2
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_cell_length_c                   11.5878(3)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3510
_cell_measurement_theta_min      3.4850
_cell_volume                     960.02(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_number            25620
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.794
_exptl_absorpt_coefficient_mu    9.178
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49321
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.956
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_refine_diff_density_max         0.642
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         3921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0196
_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^)+(0.0204P)^2^+1.0562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0490
_refine_ls_wR_factor_ref         0.0509
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3506
_reflns_number_total             3921
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj02710f2.cif
_cod_data_source_block           lbsbo
_cod_depositor_comments          'Adding full bibliography for 7058492.cif.'
_cod_database_code               7058492
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              793