A facile solvent-free synthesis route for the assembly of a highly CO2 selective and H2S tolerant NiSIFSIX metal-organic framework
Osama Shekhah; Youssef Belmabkhout; Karim Adil; Prashant M. Bhatt; Amy J. Cairns; Mohamed Eddaoudi; Chem.Commun. 51 (2015) 13595–; doi:10.1039/C5cc04487A

data_7117671
_publ_section_title
;
 A facile solvent-free synthesis route for the assembly of a highly CO2
 selective and H2S tolerant NiSIFSIX metal-organic framework
;
_journal_name_full               Chem.Commun.
_journal_page_first              13595
_journal_paper_doi               10.1039/C5cc04487A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         ' C8 H8 F6 N4 Ni Si, 2(O) '
_chemical_formula_structural     ' C8 H8 F6 N4 Ni O2 Si '
_chemical_formula_sum            'C8 H8 F6 N4 Ni O2 Si'
_chemical_formula_weight         392.96
_chemical_name_systematic        ' ?'
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_audit_update_record
;
2015-06-01 deposited with the CCDC.
2015-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            1
_cell_length_a                   7.0148(4)
_cell_length_b                   7.0148(4)
_cell_length_c                   7.5655(7)
_cell_measurement_temperature    298
_cell_volume                     372.28(5)
_computing_cell_refinement       'McMaille (Le Bail, 2004)'
_computing_molecular_graphics    'DIAMOND, '
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'FULLPROF (Rodriguez-Carvajal, 1993)'
_computing_structure_solution    'ESPOIR (Le Bail, 2001)'
_diffrn_ambient_temperature      298
_diffrn_detector                 ' X PANanalytical'
_diffrn_detector_type            ' CCD'
_diffrn_measurement_device_type  'PANanalytical MPD-PRO '
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'classical X-ray tube'
_pd_char_colour                  blue
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.017000
_pd_meas_2theta_range_max        79.00000
_pd_meas_2theta_range_min        8.00000
_pd_meas_number_of_points        4177
_pd_meas_scan_method             '   step-scan '
_pd_proc_2theta_range_inc        0.017000
_pd_proc_2theta_range_max        78.9411
_pd_proc_2theta_range_min        7.9411
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        7.5445
_pd_proc_ls_prof_wR_expected     0.9656
_pd_proc_ls_prof_wR_factor       11.1760
_pd_proc_wavelength              1.540510
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   134
_refine_ls_number_parameters     49
_refine_ls_number_reflns         239
_refine_ls_number_restraints     6
_refine_ls_R_I_factor            11.0942
_refine_ls_shift/su_max          0.03
_cod_data_source_file            c5cc04487a2.cif
_cod_data_source_block           SIFSIX-3-Ni_Mohamed_EDDAOUDI_FMD3_Kaust
_cod_original_cell_volume        372.28(4)
_cod_original_formula_sum        ' C8 H8 F6 N4 Ni O2 Si '
_cod_database_code               7117671
_pd_proc_ls_prof_cr_factor       28.4196
_pd_proc_ls_prof_cwr_factor      27.6941
_pd_proc_ls_prof_cwr_expected    2.3929
_pd_proc_ls_prof_chi2            133.9483
_pd_proc_ls_prof_echi2           133.9483