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_7243102
_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            'C2 H10 B5 Ga N2 O10'
_chemical_formula_weight         345.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-15 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.192(18)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.686(5)
_cell_length_b                   8.082(6)
_cell_length_c                   10.485(8)
_cell_measurement_reflns_used    422
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.07
_cell_volume                     562.1(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.0516
_diffrn_reflns_av_unetI/netI     0.0947
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1483
_diffrn_reflns_point_group_measured_fraction_full 0.505
_diffrn_reflns_point_group_measured_fraction_max 0.505
_diffrn_reflns_theta_full        25.045
_diffrn_reflns_theta_max         25.045
_diffrn_reflns_theta_min         3.192
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.043
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   0.746
_exptl_transmission_factor_min   0.541
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         1004
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0554
_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^)+(0.0619P)^2^+0.0525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1299
_reflns_Friedel_coverage         0.048
_reflns_Friedel_fraction_full    0.047
_reflns_Friedel_fraction_max     0.047
_reflns_number_gt                860
_reflns_number_total             1004
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00719j2.cif
_cod_data_source_block           1_b
_cod_depositor_comments
'Adding full bibliography for 7243100--7243102.cif.'
_cod_original_cell_volume        562.2(7)
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               7243102
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.825
_shelx_estimated_absorpt_t_max   0.885
_shelx_res_checksum              46727
_shelx_hkl_checksum              4345