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_1565043
_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_moiety         'C16 H20 B Ag N8'
_chemical_formula_structural     'Ag B (C4 H5 N2)2'
_chemical_formula_sum            'C16 H20 Ag B N8'
_chemical_formula_weight         443.07
_chemical_name_common
catena-[(m4-tetrakis(2-Methyl-1H-imidazol-1-yl)borate-N3,N3',N3'',N3''')-silver(i)]
_space_group_crystal_system      cubic
_space_group_IT_number           218
_space_group_name_Hall           'P -4n 2 3'
_space_group_name_H-M_alt        'P -4 3 n'
_symmetry_space_group_name_H-M   'P -4 3 n'
_audit_update_record
;
2021-05-04 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   16.6659(3)
_cell_length_b                   16.6659(3)
_cell_length_c                   16.6659(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      70
_cell_measurement_theta_min      3
_cell_volume                     4628.99(14)
_computing_cell_refinement       'TOPAS Academic v. 6'
_computing_data_collection       'Proto XRD data collector'
_computing_structure_refinement  'TOPAS Academic v. 6'
_computing_structure_solution    'TOPAS Academic v. 6'
_diffrn_ambient_temperature      293
_diffrn_detector                 'Position Sensitive Detector'
_diffrn_detector_type            LYNXEYE
_diffrn_measurement_device_type  'Bruker D2 PHASER'
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30
_diffrn_source_target            Cu
_diffrn_source_voltage           40
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    0.95363(4)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       powder
_exptl_crystal_F_000             1344
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        70.011
_pd_meas_2theta_range_min        3.001
_pd_meas_number_of_points        6702
_pd_meas_scan_method             cont
_pd_prep_temperature             293
_pd_proc_2theta_range_inc        0.0100
_pd_proc_2theta_range_max        70
_pd_proc_2theta_range_min        3
_pd_proc_ls_background_function  'Chebyshev polynomial'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.060
_pd_proc_ls_prof_wR_expected     0.024
_pd_proc_ls_prof_wR_factor       0.076
_pd_proc_wavelength              1.5418
_pd_spec_mounting                ' 'packed powder pellet''
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_ls_goodness_of_fit_all   3.143
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    27
_refine_ls_number_parameters     26
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.031
_refine_ls_weighting_scheme      calc
_cod_data_source_file            d1sc03665c2.cif
_cod_data_source_block           BIF-3-Ag
_cod_original_cell_volume        4629.0(2)
_cod_original_sg_symbol_H-M      P-43n
_cod_database_code               1565043