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

data_7244187
_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            'C3 H14 B6 N2 O11'
_chemical_formula_weight         319.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-10-14 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.159(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5687(6)
_cell_length_b                   15.4864(11)
_cell_length_c                   9.0230(8)
_cell_measurement_reflns_used    2683
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3060
_cell_measurement_theta_min      4.5400
_cell_volume                     1194.18(16)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8014
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.429
_exptl_absorpt_coefficient_mu    0.161
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0602P)^2^+0.2661P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1018
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1741
_reflns_number_total             2101
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01579f2.cif
_cod_data_source_block           A1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7244187
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              14548