# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1990640'
loop_
_audit_author_name
_audit_author_address
'Maria Laura Rios Gomez'
;University of Cambridge
Mexico
;
_audit_update_record             
;
2020-03-15 deposited with the CCDC.	2020-05-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_ABSMU01_shelx               
;
PROBLEM: The ratio of given/expected absorption coefficient lies
RESPONSE: The value given for the absorption coefficient is the one that matches the moiety formula (Zn1.00 C10.00 N4 H9.20 O0.33).
;
_vrf_CHEMW01_shelx               
;
PROBLEM: The ratio of given/expected molecular weight as calculated
RESPONSE: The molecular weight was reported considering the content of the asymmetric unit (moiety formula).
;
_vrf_PLAT602_shelx               
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
RESPONSE: Many atomic coordinates that have been attributed to solvent molecules lie on a special position. However, very high displacement parameters, high estimated standard deviations and partial occupancy due to the disorder make it impossible to determine accurate positions for these solvent molecules. Thus, electron density within voids spaces, which could not be assigned to any definitive guess entity has been modelled as isolated oxygen atoms, and the foremost error in all the models lie in the assignment of the guest electron density.
;
# Added during the CSD deposition process: Sunday 15 March 2020 06:50 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Zn(Im)1.20(ClFbIm)0.80
_chemical_name_common            'ZIF-76 mbIm'
_chemical_melting_point          ?
_chemical_formula_moiety         'Zn1.00 C10.00 N4 H9.20 O0.33'
_chemical_formula_sum            'Zn24 C240 H220.8 N96 O8'
_chemical_formula_weight         256.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           215
_space_group_name_H-M_alt        'P -4 3 m'
_space_group_name_Hall           'P -4 2 3'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, z'
'-y, -x, z'
'y, -x, -z'
'-y, x, -z'
'x, z, y'
'-x, z, -y'
'-x, -z, y'
'x, -z, -y'
'z, y, x'
'z, -y, -x'
'-z, y, -x'
'-z, -y, x'

_cell_length_a                   22.6840(6)
_cell_length_b                   22.6840(6)
_cell_length_c                   22.6840(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11672.4(9)
_cell_formula_units_Z            24
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2610
_cell_measurement_theta_min      2.7510
_cell_measurement_theta_max      59.8430

_exptl_crystal_description       cubic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.865
_exptl_crystal_F_000             3216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.643
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.73424
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.1183
_diffrn_reflns_number            9161
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.755
_diffrn_reflns_theta_max         63.881
_diffrn_reflns_theta_full        64.5587
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -48.00 -11.00   1.00    2.52    --    0.00 106.00 -72.00   37
  2  ω     80.00 107.00   1.00   10.09    --   51.25  98.00  67.00   27
  3  ω     83.00 114.00   1.00   10.09    --   51.25 115.00 151.00   31
  4  ω    122.00 169.00   1.00   10.09    --  102.50  32.00 120.00   47
  5  ω    116.00 156.00   1.00   10.09    --  102.50 -21.00 -60.00   40
  6  ω     94.00 128.00   1.00   10.09    --   51.25 106.00 -72.00   34
  7  ω     60.00  86.00   1.00   10.09    --  102.50  32.00 120.00   26
  8  ω     25.00  74.00   1.00   10.09    --  102.50 -46.00  -5.00   49
;
_reflns_number_total             3425
_reflns_number_gt                2366
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.756
_reflns_Friedel_fraction_max     0.885
_reflns_Friedel_fraction_full    0.945

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 787 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.51(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3425
_refine_ls_number_parameters     175
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.1424
_refine_ls_R_factor_gt           0.1156
_refine_ls_wR_factor_ref         0.3534
_refine_ls_wR_factor_gt          0.2989
_refine_ls_goodness_of_fit_ref   1.365
_refine_ls_restrained_S_all      1.365
_refine_ls_shift/su_max          0.107
_refine_ls_shift/su_mean         0.001

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.36875(5) 0.18299(6) 0.00013(16) 0.1000(8) Uani 1 1 d . . . . .
N3 N 0.3331(5) 0.1185(7) -0.0503(7) 0.118(4) Uani 1 1 d . . . . .
C9 C 0.3621(8) 0.0943(6) -0.0943(6) 0.082(5) Uani 1 2 d S T P . .
H9 H 0.399037 0.106868 -0.106868 0.098 Uiso 1 2 calc R U P . .
N1 N 0.3688(10) 0.1476(7) 0.0780(9) 0.171(8) Uani 1 1 d . . . . .
C1 C 0.3679(12) 0.0955(10) 0.0955(10) 0.115(8) Uani 1 2 d S T P . .
H1 H 0.366549 0.066491 0.066491 0.139 Uiso 1 2 calc R U P . .
C2 C 0.3916(9) 0.1752(14) 0.1317(10) 0.206(13) Uani 1 1 d D . . . .
C3 C 0.4034(15) 0.2356(19) 0.142(2) 0.33(2) Uiso 1 1 d D . . . .
H3 H 0.397596 0.265197 0.114026 0.394 Uiso 1 1 calc R U . . .
C4 C 0.4249(17) 0.2449(18) 0.1985(19) 0.33(2) Uiso 1 1 d D . . . .
C5 C 0.443(3) 0.322(5) 0.221(6) 0.33(2) Uiso 0.5 1 d . . P . .
C6 C 0.4704(11) 0.2158(13) 0.0832(14) 0.100(9) Uani 0.54(3) 1 d D . P B .
H6 H 0.444600 0.224292 0.113969 0.119 Uiso 0.54(3) 1 calc R U P . .
C7 C 0.5301(15) 0.225(2) 0.088(2) 0.27(5) Uani 0.54(3) 1 d D . P . .
H7 H 0.552260 0.242033 0.117731 0.322 Uiso 0.54(3) 1 calc R U P . .
N5 N 0.4525(11) 0.1953(14) 0.034(2) 0.124(14) Uani 0.54(3) 1 d D . P . .
N2 N 0.4503(13) 0.1964(11) -0.0276(15) 0.079(9) Uani 0.46(3) 1 d . . P B .
N4 N 0.3298(4) 0.2609(4) 0.0024(10) 0.113(3) Uani 1 1 d . . . . .
C14 C 0.2742(5) 0.2742(5) -0.0009(15) 0.100(4) Uani 1 2 d S T P . .
H14 H 0.245392 0.245391 -0.005304 0.120 Uiso 1 2 calc R U P . .
C10A C 0.2810(6) 0.0902(8) -0.0453(8) 0.134(6) Uani 0.45(5) 1 d . . P A 1
H10A H 0.251153 0.098094 -0.018385 0.161 Uiso 0.45(5) 1 calc R U P A 1
C8A C 0.500000 0.1822(6) 0.000000 0.094(4) Uani 0.54(3) 2 d S T P B 1
C15A C 0.3573(7) 0.3146(6) -0.0051(11) 0.188(13) Uani 0.95(3) 1 d . . P C 1
H15A H 0.397605 0.320739 -0.009429 0.225 Uiso 0.95(3) 1 calc R U P C 1
C15B C 0.3573(7) 0.3146(6) -0.0051(11) 0.188(13) Uani 0.05(3) 1 d D . P . 2
C17 C 0.439(4) 0.377(5) -0.013(2) 0.04(4) Uiso 0.05(3) 1 d D . P . 2
C16 C 0.419(2) 0.319(4) -0.0045(18) 0.2(2) Uiso 0.05(3) 1 d D . P . 2
H16 H 0.443668 0.287401 0.000925 0.272 Uiso 0.05(3) 1 calc R U P C 2
C18 C 0.489(4) 0.412(5) -0.017(3) 0.00(4) Uiso 0.024(13) 1 d . . P . 2
C10B C 0.2810(6) 0.0902(8) -0.0453(8) 0.134(6) Uani 0.55(5) 1 d D . P A 2
C11 C 0.2348(9) 0.1005(14) -0.0041(17) 0.17(2) Uani 0.55(5) 1 d D . P A 2
H11 H 0.237659 0.129695 0.024564 0.206 Uiso 0.55(5) 1 calc R U P A 2
C12 C 0.1877(10) 0.0666(19) -0.008(2) 0.29(5) Uani 0.55(5) 1 d D . P A 2
C13 C 0.162(9) 0.045(5) 0.045(5) 0.35(9) Uiso 0.55(5) 2 d S . P . 2
C8B C 0.500000 0.1822(6) 0.000000 0.094(4) Uani 0.46(3) 2 d S T P B 2
O1S O 0.201(5) 0.201(5) 0.799(5) 0.45(9) Uani 1 6 d S T P . .
O1S1 O 0.192(3) 0.192(3) 0.192(3) 0.64(16) Uani 1 6 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 1.939(18) . ?
Zn1 N4 1.977(9) . ?
Zn1 N2 1.98(3) . ?
Zn1 N3 2.027(16) . ?
Zn1 N5 2.07(3) . ?
N3 C9 1.314(18) . ?
N3 C10B 1.35(2) . ?
N3 C10A 1.35(2) . ?
N1 C1 1.25(2) . ?
N1 C2 1.46(3) . ?
C2 C2 1.40(6) 17 ?
C2 C3 1.41(3) . ?
C3 C4 1.39(4) . ?
C4 C4 1.49(10) 17 ?
C4 C5 1.88(12) . ?
C6 N5 1.27(4) . ?
C6 C7 1.37(3) . ?
C7 N2 1.58(6) 3_655 ?
N5 C8B 1.36(3) . ?
N5 C8A 1.36(3) . ?
N5 N2 1.40(3) . ?
N2 C8B 1.33(3) . ?
N2 C8A 1.33(3) . ?
N4 C14 1.298(13) . ?
N4 C15B 1.380(18) . ?
N4 C15A 1.380(18) . ?
C10A C10A 1.44(4) 20 ?
C15A C15A 1.37(3) 13 ?
C15B C16 1.40(4) . ?
C17 C18 1.39(11) . ?
C17 C16 1.39(4) . ?
C17 C17 2.0(3) 13 ?
C17 C18 1.95(11) 3_655 ?
C18 C18 0.93(16) 3_655 ?
C10B C11 1.43(3) . ?
C11 C12 1.32(3) . ?
C12 C13 1.43(11) . ?
C12 C12 1.87(11) 20 ?

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
_geom_angle_publ_flag
N1 Zn1 N4 110.3(8) . . ?
N1 Zn1 N2 110.7(12) . . ?
N4 Zn1 N2 106.8(8) . . ?
N1 Zn1 N3 102.4(8) . . ?
N4 Zn1 N3 118.8(6) . . ?
N2 Zn1 N3 107.7(10) . . ?
N1 Zn1 N5 73.5(14) . . ?
N4 Zn1 N5 106.3(10) . . ?
N2 Zn1 N5 40.5(9) . . ?
N3 Zn1 N5 132.4(10) . . ?
C9 N3 C10B 107.7(16) . . ?
C9 N3 C10A 107.7(16) . . ?
C9 N3 Zn1 122.1(10) . . ?
C10B N3 Zn1 130.2(13) . . ?
C10A N3 Zn1 130.2(13) . . ?
N3 C9 N3 112.5(19) 20 . ?
C1 N1 C2 98(2) . . ?
C1 N1 Zn1 133(2) . . ?
C2 N1 Zn1 125.5(17) . . ?
N1 C1 N1 127(3) 17 . ?
C2 C2 C3 125(2) 17 . ?
C2 C2 N1 106.6(14) 17 . ?
C3 C2 N1 128(3) . . ?
C4 C3 C2 111(3) . . ?
C3 C4 C4 123(3) . 17 ?
C3 C4 C5 118(5) . . ?
C4 C4 C5 118(4) 17 . ?
N5 C6 C7 116(3) . . ?
C6 C7 N2 99(3) . 3_655 ?
C6 N5 C8B 109(2) . . ?
C6 N5 C8A 109(2) . . ?
C6 N5 N2 152(4) . . ?
C8B N5 N2 58(2) . . ?
C8A N5 N2 58(2) . . ?
C6 N5 Zn1 132(2) . . ?
C8B N5 Zn1 119(3) . . ?
C8A N5 Zn1 119(3) . . ?
N2 N5 Zn1 66(2) . . ?
C8B N2 N5 60(2) . . ?
C8A N2 N5 60(2) . . ?
C8A N2 C7 105.5(19) . 3_655 ?
N5 N2 C7 150(3) . 3_655 ?
C8B N2 Zn1 127(2) . . ?
C8A N2 Zn1 127(2) . . ?
N5 N2 Zn1 73.3(19) . . ?
C7 N2 Zn1 127(2) 3_655 . ?
C14 N4 C15B 103.1(11) . . ?
C14 N4 C15A 103.1(11) . . ?
C14 N4 Zn1 129.8(9) . . ?
C15B N4 Zn1 125.7(8) . . ?
C15A N4 Zn1 125.7(8) . . ?
N4 C14 N4 116.6(15) 13 . ?
N3 C10A C10A 106.0(11) . 20 ?
N2 C8A N2 152(3) . 3_655 ?
N2 C8A N5 110.6(14) . 3_655 ?
N2 C8A N5 62.8(13) 3_655 3_655 ?
N2 C8A N5 62.8(13) . . ?
N2 C8A N5 110.6(14) 3_655 . ?
N5 C8A N5 155(3) 3_655 . ?
C15A C15A N4 107.7(7) 13 . ?
N4 C15B C16 121(4) . . ?
C18 C17 C16 144(10) . . ?
C18 C17 C18 26(4) . 3_655 ?
C16 C17 C18 128(7) . 3_655 ?
C17 C17 C18 108(5) 13 3_655 ?
C17 C16 C15B 113(4) . . ?
C18 C18 C17 114(9) 3_655 . ?
C18 C18 C17 41(8) 3_655 3_655 ?
C17 C18 C17 115(10) . 3_655 ?
N3 C10B C11 128(2) . . ?
C12 C11 C10B 117(3) . . ?
C11 C12 C13 118(9) . . ?
C11 C12 C12 118(3) . 20 ?
C13 C12 C12 111(7) . 20 ?
C12 C13 C12 114(10) 17 . ?
N2 C8B N2 152(3) . 3_655 ?
N2 C8B N5 110.6(14) . 3_655 ?
N2 C8B N5 62.8(13) 3_655 3_655 ?
N2 C8B N5 62.8(13) . . ?
N2 C8B N5 110.6(14) 3_655 . ?
N5 C8B N5 155(3) 3_655 . ?

_refine_diff_density_max         1.413
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.146

