#------------------------------------------------------------------------------
#$Date: 2023-12-22 16:07:40 +0100 (Fri 22 de Dec de 2023) $
#$Revision: 288505 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/19/7111969.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_7111969
loop_
_publ_author_name
'Osama Shekhah'
'Raja Swaidan'
'Youssef Belmabkhout'
'Marike du Plessis'
'Tia Jacobs'
'Leonard J. Barbour'
'Ingo Pinnau'
'Mohamed Eddaoudi'
_publ_section_title
;
 The liquid phase epitaxy approach for the successful construction of
 ultra-thin and defect-free ZIF-8 membranes: pure and mixed gas transport
 study
;
_journal_name_full               Chem.Commun.
_journal_page_first              2089
_journal_paper_doi               10.1039/c3cc47495j
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C8 H10 N4 Zn, C3 H8'
_chemical_formula_sum            'C11 H18 N4 Zn'
_chemical_formula_weight         271.66
_chemical_name_common            ZIF8_Prop87bar
_space_group_IT_number           217
_symmetry_cell_setting           cubic
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   17.000(4)
_cell_length_b                   17.000(4)
_cell_length_c                   17.000(4)
_cell_measurement_reflns_used    4861
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.50
_cell_measurement_theta_min      2.40
_cell_volume                     4913(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'X-Seed (Barbour,2001;Atwood & Barbour,2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15447
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.484
_exptl_absorpt_correction_T_max  0.7760
_exptl_absorpt_correction_T_min  0.7557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Symmetry-related measurements'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Hexagonal Prism'
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         1127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0460P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                1001
_reflns_number_total             1127
_reflns_threshold_expression     >2sigma(I)
_iucr_refine_instructions_details
;
TITL MDPZIF8_Prop87bar_0m in I-43m
CELL 0.71073 17.0002 17.0002 17.0002 90.000 90.000 90.000
ZERR 12.0000 0.0036 0.0036 0.0036 0.000 0.000 0.000
LATT -2
SYMM Y, -X, -Z
SYMM -X, -Y, Z
SYMM -Y, X, -Z
SYMM -X, Z, -Y
SYMM X, -Y, -Z
SYMM -X, -Z, Y
SYMM -Z, -Y, X
SYMM -X, Y, -Z
SYMM Z, -Y, -X
SYMM Z, X, Y
SYMM Y, Z, X
SYMM -Y, -Z, X
SYMM Z, -X, -Y
SYMM -Y, Z, -X
SYMM -Z, -X, Y
SYMM -Z, X, -Y
SYMM Y, -Z, -X
SYMM -Y, -X, Z
SYMM Y, X, Z
SYMM X, -Z, -Y
SYMM X, Z, Y
SYMM -Z, Y, -X
SYMM Z, Y, X
SFAC C H N ZN
UNIT 132 216 48 12
MERG 2
FMAP 2
GRID
PLAN 5
TEMP 25
SIZE 0.2 0.19 0.18
BOND $H
CONF
HTAB
OMIT  9 13 14
OMIT  8 11 15
OMIT  10 12 14
OMIT  8 10 18
OMIT  1 3 22
OMIT  5 6 21
L.S. 20
ACTA 54
WGHT    0.046000
FVAR       0.07458
ZN1   4    0.500000    0.000000    0.250000    10.25000    0.04996    0.04996 =
         0.04443    0.00000    0.00000    0.00000
N1    3    0.409797   -0.031657    0.317835    11.00000    0.05471    0.04866 =
         0.05186   -0.00431    0.00778   -0.00427
C2    1    0.376874    0.008116    0.376874    10.50000    0.05073    0.03950 =
         0.05073   -0.00093   -0.00023   -0.00093
C1    1    0.369202   -0.101496    0.313878    11.00000    0.07473    0.05243 =
         0.07075   -0.01638    0.01454   -0.00980
AFIX  43
H1    2    0.378828   -0.142013    0.278405    11.00000   -1.20000
AFIX   0
C3    1    0.405240    0.085961    0.405240    10.50000    0.07686    0.05911 =
         0.07686   -0.01429    0.01672   -0.01429
AFIX 137
H3A   2    0.365814    0.125138    0.395263    10.50000   -1.50000
H3B   2    0.452769    0.099731    0.378033    10.50000   -1.50000
H3C   2    0.415428    0.083209    0.460715    10.50000   -1.50000
HKLF 4
 
REM  MDPZIF8_Prop87bar_0m in I-43m
REM R1 =  0.0300 for   1001 Fo > 4sig(Fo)  and  0.0387 for all   1127 data
REM     34 parameters refined using      0 restraints
 
END  
     
WGHT      0.0460      0.0000 
REM Highest difference peak  0.259,  deepest hole -0.188,  1-sigma level  0.075
Q1    1   0.4491 -0.0031  0.2881  11.00000  0.05    0.26
Q2    1   0.3414  0.3206  0.4409  11.00000  0.05    0.23
Q3    1   0.3738 -0.3406  0.3738  10.50000  0.05    0.22
Q4    1   0.3507  0.3507  0.4991  10.50000  0.05    0.22
Q5    1   0.3843 -0.3554  0.3554  10.50000  0.05    0.21
;
_cod_data_source_file            c3cc47495j.txt
_cod_data_source_block           C:zif8_prop87bar.CIF
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        4913.2(18)
_cod_original_sg_symbol_H-M      I-43m
_cod_database_code               7111969
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'-x, z, -y'
'x, -y, -z'
'-x, -z, y'
'-z, -y, x'
'-x, y, -z'
'z, -y, -x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, z+1/2, -y+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, -z+1/2, y+1/2'
'-z+1/2, -y+1/2, x+1/2'
'-x+1/2, y+1/2, -z+1/2'
'z+1/2, -y+1/2, -x+1/2'
'z+1/2, x+1/2, y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-y+1/2, z+1/2, -x+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+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'
'x+1/2, -z+1/2, -y+1/2'
'x+1/2, z+1/2, y+1/2'
'-z+1/2, y+1/2, -x+1/2'
'z+1/2, y+1/2, x+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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.5000 0.0000 0.2500 0.04812(17) Uani 1 4 d S
N1 N 0.40980(11) -0.03166(10) 0.31784(11) 0.0517(4) Uani 1 1 d .
C2 C 0.37687(10) 0.0081(3) 0.37687(10) 0.0470(8) Uani 1 2 d S
C1 C 0.36920(16) -0.10150(14) 0.31388(16) 0.0660(6) Uani 1 1 d .
H1 H 0.3788 -0.1420 0.2784 0.079 Uiso 1 1 calc R
C3 C 0.40524(19) 0.0860(2) 0.40524(19) 0.0709(10) Uani 1 2 d S
H3A H 0.3658 0.1251 0.3953 0.106 Uiso 0.50 1 calc PR
H3B H 0.4528 0.0997 0.3780 0.106 Uiso 0.50 1 calc PR
H3C H 0.4154 0.0832 0.4607 0.106 Uiso 0.50 1 calc PR
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.04996(19) 0.04996(19) 0.0444(2) 0.000 0.000 0.000
N1 0.0547(10) 0.0487(9) 0.0519(10) -0.0043(7) 0.0078(8) -0.0043(8)
C2 0.0507(8) 0.0395(19) 0.0507(8) -0.0009(11) -0.0002(10) -0.0009(11)
C1 0.0747(16) 0.0524(13) 0.0708(16) -0.0164(12) 0.0145(12) -0.0098(12)
C3 0.0769(14) 0.059(2) 0.0769(14) -0.0143(14) 0.017(2) -0.0143(14)
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'
N N 0.0061 0.0033 '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 Zn1 N1 109.57(6) 26 .
N1 Zn1 N1 109.28(11) 26 28_545
N1 Zn1 N1 109.57(6) . 28_545
N1 Zn1 N1 109.57(6) 26 3_655
N1 Zn1 N1 109.28(11) . 3_655
N1 Zn1 N1 109.57(6) 28_545 3_655
C2 N1 C1 105.3(2) . .
C2 N1 Zn1 128.44(19) . .
C1 N1 Zn1 126.24(16) . .
N1 C2 N1 112.0(4) 24 .
N1 C2 C3 123.96(17) 24 .
N1 C2 C3 123.96(17) . .
C1 C1 N1 108.68(13) 24 .
C1 C1 H1 125.7 24 .
N1 C1 H1 125.7 . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 1.9927(18) 26
Zn1 N1 1.9927(18) .
Zn1 N1 1.9928(18) 28_545
Zn1 N1 1.9928(18) 3_655
N1 C2 1.333(3) .
N1 C1 1.375(3) .
C2 N1 1.333(3) 24
C2 C3 1.489(6) .
C1 C1 1.330(5) 24
C1 H1 0.9300 .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
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 Zn1 N1 C2 -68.0(2) 26 .
N1 Zn1 N1 C2 172.1(3) 28_545 .
N1 Zn1 N1 C2 52.0(2) 3_655 .
N1 Zn1 N1 C1 113.5(3) 26 .
N1 Zn1 N1 C1 -6.4(2) 28_545 .
N1 Zn1 N1 C1 -126.5(2) 3_655 .
C1 N1 C2 N1 -0.6(4) . 24
Zn1 N1 C2 N1 -179.37(9) . 24
C1 N1 C2 C3 176.5(3) . .
Zn1 N1 C2 C3 -2.2(5) . .
C2 N1 C1 C1 0.4(2) . 24
Zn1 N1 C1 C1 179.15(12) . 24
