Theoretical Prediction and Experimental Evaluation of Topological Landscape and Thermodynamic Stability of a Fluorinated Zeolitic Imidazolate Framework
Arhangelskis, Mihails; Katsenis, Athanassios D.; Novendra, Novendra; Akimbekov, Zamirbek; Gandrath, Dayaker; Marrett, Joseph M.; Ayoub, Ghada; Morris, Andrew J.; Farha, Omar K.; Friščić, Tomislav; Navrotsky, Alexandra; Chemistry of Materials 31 (2019) 3777–; doi:10.1021/acs.chemmater.9b00994

data_4002907
_publ_section_title
;
 Theoretical Prediction and Experimental Evaluation of Topological
 Landscape and Thermodynamic Stability of a Fluorinated Zeolitic
 Imidazolate Framework
;
_journal_issue                   10
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3777
_journal_paper_doi               10.1021/acs.chemmater.9b00994
_journal_volume                  31
_journal_year                    2019
_chemical_formula_moiety         'C8 H4 F6 N4 Zn'
_chemical_formula_structural     'Zn (C4 H2 F3 N2)2'
_chemical_formula_sum            'C8 H4 F6 N4 Zn'
_chemical_formula_weight         335.54
_chemical_name_common
catena-(tetrakis(m2-2-trifluoromethylimidazolato)-di-zinc)
_space_group_crystal_system      hexagonal
_space_group_IT_number           172
_space_group_name_Hall           'P 64'
_space_group_name_H-M_alt        'P 64'
_symmetry_space_group_name_Hall  'P 64'
_symmetry_space_group_name_H-M   'P 64'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   8.8027(4)
_cell_length_b                   8.8027(4)
_cell_length_c                   12.7893(6)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      120
_cell_measurement_theta_min      4
_cell_volume                     858.24(7)
_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            'DECTRIS Mythen 1K'
_diffrn_measurement_device_type  'PROTO AXRD'
_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    1.9476(2)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             492
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        120.00
_pd_meas_2theta_range_min        4.01
_pd_meas_number_of_points        5833
_pd_meas_scan_method             cont
_pd_prep_temperature             293
_pd_proc_2theta_range_inc        0.0200
_pd_proc_2theta_range_max        80
_pd_proc_2theta_range_min        6
_pd_proc_ls_background_function  'Chebyshev polynomial'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.040
_pd_proc_ls_prof_wR_expected     0.005
_pd_proc_ls_prof_wR_factor       0.051
_pd_proc_wavelength              1.5418
_pd_spec_mounting                ' 'packed flat spinning plate''
_pd_spec_mount_mode              resflection
_pd_spec_shape                   flat_sheet
_refine_ls_goodness_of_fit_all   10.224
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    26
_refine_ls_number_parameters     26
_refine_ls_number_restraints     2
_refine_ls_R_I_factor            0.018
_refine_ls_weighting_scheme      calc
_cod_data_source_file            cm9b00994_si_002.cif
_cod_data_source_block           qtz-Zn_CF3Im
_cod_depositor_comments
'Adding full bibliography for 4002907--4002909.cif.'
_cod_original_cell_volume        858.25(9)
_cod_database_code               4002907