#------------------------------------------------------------------------------
#$Date: 2017-09-21 04:02:17 +0200 (jue 21 de sep de 2017) $
#$Revision: 201094 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/92/7229213.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_7229213
loop_
_publ_author_name
'Holdt, Hans-Jurgen'
'Mondal, Suvendu Sekhar'
'Hovestadt, Maximilian'
'Dey, Subarna'
'Paula, Carolin'
'Glomb, Sebastian'
'Kelling, Alexandra'
'Schilde, Uwe'
'Janiak, Christoph'
'Hartmann, Martin'
_publ_section_title
;
 Synthesis of a partially fluorinated ZIF-8 analog for ethane/ethene
 separation
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01438D
_journal_year                    2017
_chemical_formula_moiety         'C12 H17.5 F4.50 N6 Zn1.50, 2(C3 H7 N O)'
_chemical_formula_sum            'C18 H24.5 F4.5 N8 O2 Zn1.5'
_chemical_formula_weight         568.51
_chemical_name_systematic
'(2-methyl-imidazolate)-(2-trifluoromethyl-imidazolate)-zinc(II) dimethylformamide solvate'
_space_group_crystal_system      cubic
_space_group_IT_number           217
_space_group_name_Hall           'I -4 2 3'
_space_group_name_H-M_alt        'I -4 3 m'
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-07 deposited with the CCDC.
2017-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.0786(6)
_cell_length_b                   17.0786(6)
_cell_length_c                   17.0786(6)
_cell_measurement_reflns_used    9050
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      24.46
_cell_measurement_theta_min      1.69
_cell_volume                     4981.5(3)
_computing_cell_refinement       'X-AREA (Stoe, 2015)'
_computing_data_collection       'X-AREA (Stoe, 2015)'
_computing_data_reduction        'X-RED (Stoe, 2015)'
_computing_publication_material
; 
 SHELXL-2014/7 (Sheldrick, 2014)
 Diamond (Blankenburg, 2015)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
; 
 180 frames, 5 min exposure time
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'ω scan, δ ω = 1.0 deg'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16222
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.918
_diffrn_reflns_theta_max         24.918
_diffrn_reflns_theta_min         1.686
_exptl_absorpt_coefficient_mu    1.520
_exptl_absorpt_correction_T_max  0.8269
_exptl_absorpt_correction_T_min  0.8258
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-AREA (Stoe, 2015)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
;
 Flack x determined using 265 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         848
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0574P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                702
_reflns_number_total             848
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01438d2.cif
_cod_data_source_block           ZIF-318
_cod_original_cell_volume        4981.5(5)
_cod_original_formula_sum        'C18 H24.50 F4.50 N8 O2 Zn1.50'
_cod_database_code               7229213
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, -z'
'-x, -y, z'
'-x, y, -z'
'y, -x, -z'
'-y, -x, z'
'-y, x, -z'
'y, x, z'
'y, z, x'
'-y, -z, x'
'y, -z, -x'
'-y, z, -x'
'z, -y, -x'
'z, y, x'
'-z, y, -x'
'-z, -y, x'
'z, x, y'
'-z, x, -y'
'-z, -x, y'
'z, -x, -y'
'x, z, y'
'x, -z, -y'
'-x, z, -y'
'-x, -z, y'
'x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'y+1/2, x+1/2, z+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'z+1/2, y+1/2, x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'-z+1/2, -y+1/2, x+1/2'
'z+1/2, x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'x+1/2, z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-x+1/2, -z+1/2, y+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.4909(8) 0.8764(3) 0.8764(3) 0.074(2) Uani 1 2 d S T P
C2 C 0.6003(3) 0.8702(4) 0.8140(4) 0.0857(16) Uani 1 1 d . . .
H2 H 0.6417 0.8803 0.7783 0.103 Uiso 1 1 calc R U .
C3 C 0.4126(5) 0.9056(5) 0.9056(5) 0.092(3) Uani 1 2 d S T P
F1 F 0.3701(7) 0.9490(9) 0.8609(7) 0.084(4) Uani 0.25 1 d . . P
F2 F 0.4221(10) 0.9674(7) 0.9674(7) 0.090(5) Uani 0.25 2 d S T P
N1 N 0.5296(2) 0.9106(3) 0.8173(3) 0.0747(13) Uani 1 1 d . . .
Zn1 Zn 0.5000 1.0000 0.7500 0.0717(5) Uani 1 4 d S T P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 C1 N1 114.4(10) . 21
N1 C1 C3 122.8(5) . .
N1 C1 C3 122.8(5) 21 .
C2 C2 N1 108.8(3) 21 .
C2 C2 H2 125.6 21 .
N1 C2 H2 125.6 . .
F1 C3 F1 111.4(13) . 21
F1 C3 C1 119.5(7) . .
F1 C3 C1 119.5(7) 21 .
F1 C3 F2 94.2(9) . .
F1 C3 F2 94.2(9) 21 .
C1 C3 F2 111.6(9) . .
C3 F2 F2 173.8(7) . 2_577
C1 N1 C2 104.0(6) . .
C1 N1 Zn1 130.4(5) . .
C2 N1 Zn1 125.6(4) . .
N1 Zn1 N1 109.77(14) 29_466 3_675
N1 Zn1 N1 108.9(3) 29_466 31_656
N1 Zn1 N1 109.77(14) 3_675 31_656
N1 Zn1 N1 109.77(14) 29_466 .
N1 Zn1 N1 108.9(3) 3_675 .
N1 Zn1 N1 109.77(14) 31_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.341(7) .
C1 N1 1.341(7) 21
C1 C3 1.510(15) .
C2 C2 1.358(12) 21
C2 N1 1.391(7) .
C2 H2 0.9500 .
C3 F1 1.288(12) .
C3 F1 1.288(12) 21
C3 F2 1.502(18) .
F2 F2 1.57(3) 2_577
N1 Zn1 1.976(4) .
Zn1 N1 1.976(5) 29_466
Zn1 N1 1.976(4) 3_675
Zn1 N1 1.976(5) 31_656
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C3 F1 20.5(16) . .
N1 C1 C3 F1 -163.9(10) 21 .
N1 C1 C3 F1 163.9(10) . 21
N1 C1 C3 F1 -20.5(16) 21 21
N1 C1 C3 F2 -87.8(7) . .
N1 C1 C3 F2 87.8(7) 21 .
N1 C1 N1 C2 -0.8(9) 21 .
C3 C1 N1 C2 175.2(8) . .
N1 C1 N1 Zn1 -178.7(2) 21 .
C3 C1 N1 Zn1 -2.8(12) . .
C2 C2 N1 C1 0.4(5) 21 .
C2 C2 N1 Zn1 178.5(3) 21 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.011 -0.005 -0.003 2269 683 ' '
