From [B6O13]8− to [GaB5O13]8− to [Ga{B5O9(OH)}{BO(OH)2}]2−: synthesis, structure and nonlinear optical properties of new metal borates
Qiu, Qi-Ming; Yang, Guo-Yu; CrystEngComm 23 (2021) 5200–5207; doi:10.1039/D1CE00719J

data_7243101
_publ_section_title
;
 From [B6O13]8&#x2212; to [GaB5O13]8&#x2212; to
 [Ga{B5O9(OH)}{BO(OH)2}]2&#x2212;: synthesis, structure and nonlinear
 optical properties of new metal borates
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              5200
_journal_page_last               5207
_journal_paper_doi               10.1039/D1CE00719J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'B6 Cs Ga H3 Na O13'
_chemical_formula_weight         501.50
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-29 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                108.567(10)
_cell_angle_beta                 93.633(11)
_cell_angle_gamma                90.442(11)
_cell_formula_units_Z            2
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_cell_length_b                   8.039(2)
_cell_length_c                   11.442(4)
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_cell_measurement_theta_min      2.91
_cell_volume                     611.2(3)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         29.279
_diffrn_reflns_theta_min         2.674
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.725
_exptl_crystal_description       block
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_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0390P)^2^+0.0345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.1000
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2342
_reflns_number_total             3278
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00719j2.cif
_cod_data_source_block           1_a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7243100--7243102.cif.'
_cod_original_formula_sum        'B6 H3 Cs Ga Na O13'
_cod_database_code               7243101
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.778
_shelx_estimated_absorpt_t_max   0.857
_shelx_res_checksum              47291
_shelx_hkl_checksum              22678