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_4002909
_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         'C4 H3 F3 N2'
_chemical_formula_sum            'C4 H3 F3 N2'
_chemical_formula_weight         136.08
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-07-28T13:25:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 108.970(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5862(16)
_cell_length_b                   9.8792(18)
_cell_length_c                   7.6926(18)
_cell_measurement_reflns_used    981
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54
_cell_measurement_theta_min      6.169
_cell_volume                     545.2(2)
_computing_cell_refinement       'Bruker (2012), SAINT'
_computing_data_collection       'Bruker (2012), APEX3 (v2016.5-0)'
_computing_data_reduction        'Bruker (2012), SAINT'
_computing_molecular_graphics    'Ortep-3, Farrugia (2012)'
_computing_publication_material  'WinGX v2014.1, Farrugia (2012)'
_computing_structure_refinement  'SHELXL Version 2014/7'
_computing_structure_solution    'SHELXT, (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART APEX II Duo CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0991
_diffrn_reflns_av_unetI/netI     0.0948
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3499
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        64.801
_diffrn_reflns_theta_max         64.801
_diffrn_reflns_theta_min         6.169
_exptl_absorpt_coefficient_mu    1.615
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         898
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1909
_refine_ls_R_factor_gt           0.0825
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1365P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1868
_refine_ls_wR_factor_ref         0.2401
_reflns_Friedel_coverage         0
_reflns_number_gt                442
_reflns_number_total             898
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm9b00994_si_002.cif
_cod_data_source_block           HCF3Im
_cod_depositor_comments
'Adding full bibliography for 4002907--4002909.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4002909
_shelx_res_checksum              78852
_shelx_hkl_checksum              48502