Simplifying and expanding the scope of boron imidazolate framework (BIF) synthesis using mechanochemistry
Lennox, Cameron B.; Do, Jean-Louis; Crew, Joshua G.; Arhangelskis, Mihails; Titi, Hatem M.; Howarth, Ashlee J.; Farha, Omar K.; Friščić, Tomislav; Chemical Science  (2021) –; doi:10.1039/D1SC03665C

data_1565042
_publ_section_title
;
 Simplifying and expanding the scope of boron imidazolate framework (BIF)
 synthesis using mechanochemistry
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC03665C
_journal_year                    2021
_chemical_formula_sum            'C20 H36 B N9 O3'
_chemical_formula_weight         461.39
_chemical_name_systematic
'1-hydroxybutan-2-aminium tetra(imidazol-1-yl)borate dihydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-05-20 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.826(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.3725(2)
_cell_length_b                   7.2227(2)
_cell_length_c                   23.4925(6)
_cell_measurement_reflns_used    2896
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      72.419
_cell_measurement_theta_min      6.416
_cell_volume                     1239.31(6)
_computing_cell_refinement       'Bruker APEX3'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_publication_material  'enCIFer 2020.2.0'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker AXS D8'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            17841
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.419
_diffrn_reflns_theta_min         6.416
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.122
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.1(6)
_refine_ls_extinction_coef       0.017(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         3987
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0556P)^2^+0.4668P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1484
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                2896
_reflns_number_total             3987
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc03665c2.cif
_cod_data_source_block           CA28
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               1565042
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.873
_shelx_estimated_absorpt_t_max   0.920
_shelx_res_checksum              95189
_shelx_hkl_checksum              16074