Metal–Organic Frameworks as Fuels for Advanced Applications: Evaluating and Modifying the Combustion Energy of Popular MOFs
Titi, Hatem M.; Arhangelskis, Mihails; Katsenis, Athanassios D.; Mottillo, Cristina; Ayoub, Ghada; Do, Jean-Louis; Fidelli, Athena M.; Rogers, Robin D.; Friščić, Tomislav; Chemistry of Materials 31 (2019) 4882–; doi:10.1021/acs.chemmater.9b01488

data_4003009
_publ_section_title
;
 Metal--Organic Frameworks as Fuels for Advanced Applications: Evaluating
 and Modifying the Combustion Energy of Popular MOFs
;
_journal_issue                   13
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4882
_journal_paper_doi               10.1021/acs.chemmater.9b01488
_journal_volume                  31
_journal_year                    2019
_chemical_formula_moiety         'C14 H22 N4 Zn'
_chemical_formula_structural     'Zn (C7 H11 N2)2'
_chemical_formula_sum            'C14 H22 N4 Zn'
_chemical_formula_weight         311.73
_chemical_name_common
catena-(tetrakis(m2-2-Butylimidazolato)-di-zinc)
_space_group_crystal_system      cubic
_space_group_IT_number           230
_space_group_name_Hall           '-I 4bd 2c 3'
_space_group_name_H-M_alt        'I a -3 d'
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            48
_cell_length_a                   26.7649(18)
_cell_length_b                   26.7649(18)
_cell_length_c                   26.7649(18)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      80
_cell_measurement_theta_min      4
_cell_volume                     19173(2)
_computing_cell_refinement       'TOPAS Academic v. 6'
_computing_data_collection       'Bruker DIFFRAC.SUITE'
_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-XE
_diffrn_measurement_device_type  'Bruker D8 ADVANCE'
_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_density_diffrn    1.2960(3)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7872
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.0205
_pd_meas_2theta_range_max        80.002
_pd_meas_2theta_range_min        4.000
_pd_meas_number_of_points        3716
_pd_meas_scan_method             cont
_pd_prep_temperature             293
_pd_proc_2theta_range_inc        0.0205
_pd_proc_2theta_range_max        60
_pd_proc_2theta_range_min        4
_pd_proc_ls_background_function  'Chebyshev polynomial'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.097
_pd_proc_ls_prof_wR_expected     0.015
_pd_proc_ls_prof_wR_factor       0.139
_pd_proc_wavelength              1.5418
_pd_spec_mounting                ' 'packed powder pellet''
_pd_spec_mount_mode              resflection
_pd_spec_shape                   flat_sheet
_refine_ls_goodness_of_fit_all   9.325
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    51
_refine_ls_number_parameters     30
_refine_ls_number_restraints     2
_refine_ls_R_I_factor            0.076
_refine_ls_weighting_scheme      calc
_cod_data_source_file            cm9b01488_si_002.cif
_cod_data_source_block           Zn_BuIm
_cod_original_cell_volume        19173(4)
_cod_database_code               4003009