#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/76/7117671.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7117671
loop_
_publ_author_name
'Osama Shekhah'
'Youssef Belmabkhout'
'Karim Adil'
'Prashant M. Bhatt'
'Amy J. Cairns'
'Mohamed Eddaoudi'
_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
#BEGIN Tags that were not found in dictionaries:
_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
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
-x,y,z
y,x,z
x,-y,z
-y,-x,z
-x,-y,-z
y,-x,-z
x,y,-z
-y,x,-z
x,-y,-z
-y,-x,-z
-x,y,-z
y,x,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
N1 0.50000 0.2091(6) 0.50000 0.05699 1.00000 Uiso N
C1 0.50000 0.0924(2) 0.36118(18) 0.05699 1.00000 Uiso C
H1 0.50000 0.16000 0.26000 0.08612 1.00000 Uiso H
Ni 0.50000 0.50000 0.50000 0.03800 1.00000 Uiso Ni
F1 0.50000 0.50000 0.2081(17) 0.04433 1.00000 Uiso F
F2 0.3374(3) 0.3374(3) 0.00000 0.04433 1.00000 Uiso F
Si 0.50000 0.50000 0.00000 0.03166 1.00000 Uiso Si
O1 0.00000 0.00000 0.00000 0.07599 1.00000 Uiso O
O2 0.00000 0.00000 0.50000 0.07599 1.00000 Uiso O
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
n 12.21260 0.00570 3.13220 9.89330 2.01250 28.99750 1.16630 0.58260 -11.52900
0.02900 0.01800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01700 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
ni 12.83760 3.87850 7.29200 0.25650 4.44380 12.17630 2.38000 66.34210 1.03410
-2.95600 0.50900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
f 3.53920 10.28250 2.64120 4.29440 1.51700 0.26150 1.02430 26.14760 0.27760
0.06900 0.05300
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
si 6.29150 2.43860 3.03530 32.33370 1.98910 0.67850 1.54100 81.69370 1.14070
0.24400 0.33000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
F1 Si F1 . . . 180
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
Ni F1 . . 2.208(13)
