#------------------------------------------------------------------------------
#$Date: 2023-12-22 16:07:40 +0100 (Fri 22 de Dec de 2023) $
#$Revision: 288505 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/19/7111972.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_7111972
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, C3.9 H15.6'
_chemical_formula_sum            'C11.9 H25.6 N4 Zn'
_chemical_formula_weight         290.13
_chemical_name_common            ZIF8_Methane50bar
_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                   17.001(6)
_cell_length_b                   17.001(6)
_cell_length_c                   17.001(6)
_cell_measurement_reflns_used    4333
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.18
_cell_measurement_theta_min      2.40
_cell_volume                     4914(3)
_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 0.992
_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  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15408
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.17
_diffrn_reflns_theta_min         1.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.487
_exptl_absorpt_correction_T_max  0.7756
_exptl_absorpt_correction_T_min  0.7552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Symmetry-related measurements'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Hexagonal Prism'
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_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     34
_refine_ls_number_reflns         1138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0337
_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)+(0.0600P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                965
_reflns_number_total             1138
_reflns_threshold_expression     >2sigma(I)
_iucr_refine_instructions_details
;
TITL MDPZIF8_Methane50bar_0m in I-43m
CELL 0.71073 17.0013 17.0013 17.0013 90.000 90.000 90.000
ZERR 12.0000 0.0060 0.0060 0.0060 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 142.8 307.2 48 12
MERG 2
FMAP 2
GRID
PLAN 5
TEMP 25
SIZE 0.2 0.19 0.18
OMIT  -1 12 17
OMIT  -1 1 20
OMIT  1 7 20
BOND $H
CONF
HTAB
L.S. 20
ACTA 54
WGHT    0.060000
FVAR       0.07578
ZN1   4    0.500000    0.000000    0.250000    10.25000    0.04944    0.04944 =
         0.04428    0.00000    0.00000    0.00000
C2    1    0.623042    0.007704    0.376958    10.50000    0.05050    0.04438 =
         0.05050   -0.00028    0.00007    0.00028
N1    3    0.590259   -0.031315    0.317502    11.00000    0.05582    0.04774 =
         0.05076   -0.00295   -0.00832    0.00456
C1    1    0.631280   -0.100838    0.313115    11.00000    0.07415    0.05508 =
         0.06842   -0.01786   -0.01459    0.01094
AFIX  43
H1    2    0.621911   -0.141190    0.277391    11.00000   -1.20000
AFIX   0
C3    1    0.594234    0.085870    0.405766    10.50000    0.08040    0.05517 =
         0.08040   -0.01534   -0.01851    0.01534
AFIX 137
H3A   2    0.635348    0.124207    0.400446    10.50000   -1.50000
H3B   2    0.579386    0.081606    0.460078    10.50000   -1.50000
H3C   2    0.549514    0.101868    0.375227    10.50000   -1.50000
HKLF 4
 
REM  MDPZIF8_Methane50bar_0m in I-43m
REM R1 =  0.0337 for    965 Fo > 4sig(Fo)  and  0.0481 for all   1138 data
REM     34 parameters refined using      0 restraints
 
END  
     
WGHT      0.0600      0.0000 
REM Highest difference peak  0.362,  deepest hole -0.208,  1-sigma level  0.095
Q1    1   0.4991 -0.3045  0.3045  10.50000  0.05    0.36
Q2    1   0.6629 -0.3371  0.3371  10.16667  0.05    0.36
Q3    1   0.6784  0.3216  0.3216  10.16667  0.05    0.35
Q4    1   0.6809 -0.3191  0.3191  10.16667  0.05    0.35
Q5    1   0.5000  0.2613  0.5000  10.25000  0.05    0.27
;
_cod_data_source_file            c3cc47495j.txt
_cod_data_source_block           C:zif8_methane50bar.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_sg_symbol_H-M      I-43m
_cod_original_formula_sum        'C11.90 H25.60 N4 Zn'
_cod_database_code               7111972
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 0.0477(2) Uani 1 4 d S
C2 C 0.62304(14) 0.0077(4) 0.37696(14) 0.0485(10) Uani 1 2 d S
N1 N 0.59026(15) -0.03131(13) 0.31750(14) 0.0514(5) Uani 1 1 d .
C1 C 0.6313(2) -0.10084(19) 0.3131(2) 0.0659(8) Uani 1 1 d .
H1 H 0.6219 -0.1412 0.2774 0.079 Uiso 1 1 calc R
C3 C 0.5942(3) 0.0859(3) 0.4058(3) 0.0720(14) Uani 1 2 d S
H3A H 0.6353 0.1242 0.4004 0.108 Uiso 0.50 1 calc PR
H3B H 0.5794 0.0816 0.4601 0.108 Uiso 0.50 1 calc PR
H3C H 0.5495 0.1019 0.3752 0.108 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 0.0494(2) 0.0494(2) 0.0443(3) 0.000 0.000 0.000
C2 0.0505(10) 0.044(3) 0.0505(10) -0.0003(15) 0.0001(13) 0.0003(15)
N1 0.0558(14) 0.0477(12) 0.0508(13) -0.0030(9) -0.0083(11) 0.0046(10)
C1 0.074(2) 0.0551(17) 0.068(2) -0.0179(15) -0.0146(16) 0.0109(15)
C3 0.080(2) 0.055(2) 0.080(2) -0.0153(19) -0.019(3) 0.0153(19)
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 109.52(15) 26 28_545
N1 Zn1 N1 109.45(8) 26 3_655
N1 Zn1 N1 109.45(8) 28_545 3_655
N1 Zn1 N1 109.45(8) 26 .
N1 Zn1 N1 109.45(8) 28_545 .
N1 Zn1 N1 109.52(15) 3_655 .
N1 C2 N1 112.8(5) . 23_656
N1 C2 C3 123.6(2) . .
N1 C2 C3 123.6(2) 23_656 .
C2 N1 C1 104.9(3) . .
C2 N1 Zn1 128.9(3) . .
C1 N1 Zn1 126.2(2) . .
C1 C1 N1 108.69(18) 23_656 .
C1 C1 H1 125.7 23_656 .
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 1.989(2) 26
Zn1 N1 1.989(2) 28_545
Zn1 N1 1.989(2) 3_655
Zn1 N1 1.989(2) .
C2 N1 1.331(4) .
C2 N1 1.331(4) 23_656
C2 C3 1.499(8) .
N1 C1 1.374(4) .
C1 C1 1.337(7) 23_656
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 C2 N1 C1 1.0(5) 23_656 .
C3 C2 N1 C1 -176.9(5) . .
N1 C2 N1 Zn1 179.46(13) 23_656 .
C3 C2 N1 Zn1 1.5(7) . .
N1 Zn1 N1 C2 -171.3(3) 26 .
N1 Zn1 N1 C2 68.6(3) 28_545 .
N1 Zn1 N1 C2 -51.4(3) 3_655 .
N1 Zn1 N1 C1 6.8(3) 26 .
N1 Zn1 N1 C1 -113.2(4) 28_545 .
N1 Zn1 N1 C1 126.8(3) 3_655 .
C2 N1 C1 C1 -0.6(3) . 23_656
Zn1 N1 C1 C1 -179.10(16) . 23_656
