# Electronic Supplementary Material (ESI) for Faraday Discussions.
# 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_mer
_database_code_depnum_ccdc_archive 'CCDC 1979160'
loop_
_audit_author_name
_audit_author_address
'Zhehao Huang'
;Stockholm University
Sweden
;
_audit_update_record             
;
2020-01-21 deposited with the CCDC.	2020-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            BSA@ZIF-C
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H10 N4 O3 Zn2'
_chemical_formula_weight         352.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           32
_space_group_name_H-M_alt        'P b a 2'
_space_group_name_Hall           'P 2 -2ab'

_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+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'

_cell_length_a                   10.510(2)
_cell_length_b                   12.234(2)
_cell_length_c                   4.6660(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     600.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    575
_cell_measurement_theta_min      0.014
_cell_measurement_theta_max      0.899

_exptl_crystal_description       nano-crystals
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.0005
_exptl_crystal_size_mid          0.0005
_exptl_crystal_size_min          0.0003
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_F_000             108
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    0.000
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.0251
_diffrn_radiation_type           electron
_diffrn_source                   'electron microscope'
_diffrn_measurement_device_type  'JEOL JEM-2100 LaB6'
_diffrn_measurement_method       'Continuous rotation electron diffraction'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1638
_diffrn_reflns_av_unetI/netI     0.3023
_diffrn_reflns_av_R_equivalents  0.2798
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         0.014
_diffrn_reflns_theta_max         0.899
_diffrn_reflns_theta_full        0.899
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_point_group_measured_fraction_full 0.924
_reflns_number_total             575
_reflns_number_gt                320
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.686
_reflns_Friedel_fraction_max     0.897
_reflns_Friedel_fraction_full    0.897

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       510(81)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 All f" are zero, so absolute structure could not be determined
;
_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         575
_refine_ls_number_parameters     85
_refine_ls_number_restraints     111
_refine_ls_R_factor_all          0.2246
_refine_ls_R_factor_gt           0.1559
_refine_ls_wR_factor_ref         0.4535
_refine_ls_wR_factor_gt          0.3731
_refine_ls_goodness_of_fit_ref   1.272
_refine_ls_restrained_S_all      1.169
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000



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 0.0455(10) 0.1357(8) 0.947(3) 0.056(4) Uani 1 1 d . U . . .
C7 C 0.0000 0.0000 1.410(12) 0.056(11) Uani 1 2 d S TU P . .
N2 N -0.089(3) 0.246(2) 1.001(7) 0.051(8) Uani 1 1 d D U . . .
C4 C 0.309(3) 0.112(3) 1.206(9) 0.059(9) Uani 1 1 d D U . . .
H4 H 0.2906 0.0512 1.3167 0.071 Uiso 1 1 calc R U . . .
C1 C 0.289(3) 0.259(2) 0.918(6) 0.047(8) Uani 1 1 d D U . . .
C5 C -0.078(3) 0.335(2) 1.169(8) 0.055(11) Uani 1 1 d D U . . .
H5 H -0.0018 0.3581 1.2512 0.066 Uiso 1 1 calc R U . . .
N3 N 0.229(3) 0.172(2) 1.039(7) 0.058(7) Uani 1 1 d D U . . .
O1 O 0.041(3) 0.087(3) 1.531(8) 0.070(10) Uani 1 1 d . U . . .
C6 C 0.231(5) 0.341(3) 0.715(15) 0.103(15) Uani 1 1 d . U . . .
H6C H 0.2318 0.3113 0.5238 0.154 Uiso 1 1 calc R U . . .
H6B H 0.2793 0.4071 0.7193 0.154 Uiso 1 1 calc R U . . .
H6A H 0.1448 0.3555 0.7708 0.154 Uiso 1 1 calc R U . . .
O2 O 0.0000 0.0000 1.140(10) 0.050(9) Uani 1 2 d S TU P . .

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 0.052(7) 0.039(6) 0.079(8) 0.005(6) 0.006(8) 0.004(5)
C7 0.07(3) 0.042(14) 0.058(15) 0.000 0.000 -0.005(15)
N2 0.049(13) 0.044(11) 0.059(17) -0.013(12) -0.007(13) 0.004(10)
C4 0.066(16) 0.048(15) 0.063(18) -0.006(15) 0.010(14) -0.002(13)
C1 0.061(16) 0.038(12) 0.042(16) -0.021(12) 0.033(13) 0.001(9)
C5 0.046(19) 0.051(14) 0.07(2) -0.025(16) -0.032(16) 0.020(13)
N3 0.058(11) 0.049(12) 0.066(16) -0.002(11) 0.012(10) -0.004(8)
O1 0.09(2) 0.048(13) 0.073(17) -0.006(11) 0.000(15) -0.012(15)
C6 0.14(3) 0.064(18) 0.11(3) 0.01(2) -0.03(3) -0.012(19)
O2 0.053(18) 0.037(12) 0.060(15) 0.000 0.000 0.003(11)

_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 O2 1.95(2) . ?
Zn1 N2 1.97(3) . ?
Zn1 N3 2.02(3) . ?
Zn1 O1 2.03(4) 1_554 ?
C7 O2 1.26(6) . ?
C7 O1 1.28(4) . ?
C7 O1 1.28(4) 2 ?
N2 C1 1.34(2) 3_455 ?
N2 C5 1.35(2) . ?
C4 N3 1.36(3) . ?
C4 C5 1.36(3) 3 ?
C4 H4 0.9300 . ?
C1 N2 1.34(2) 3 ?
C1 N3 1.36(2) . ?
C1 C6 1.51(5) . ?
C5 C4 1.36(3) 3_455 ?
C5 H5 0.9300 . ?
O1 Zn1 2.03(4) 1_556 ?
C6 H6C 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6A 0.9600 . ?
O2 Zn1 1.95(2) 2 ?

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
O2 Zn1 N2 110.4(12) . . ?
O2 Zn1 N3 108.8(10) . . ?
N2 Zn1 N3 120.5(12) . . ?
O2 Zn1 O1 100.6(15) . 1_554 ?
N2 Zn1 O1 107.8(15) . 1_554 ?
N3 Zn1 O1 106.8(15) . 1_554 ?
O2 C7 O1 116(3) . . ?
O2 C7 O1 116(3) . 2 ?
O1 C7 O1 128(6) . 2 ?
C1 N2 C5 107(3) 3_455 . ?
C1 N2 Zn1 128.3(19) 3_455 . ?
C5 N2 Zn1 124(2) . . ?
N3 C4 C5 103(3) . 3 ?
N3 C4 H4 128.7 . . ?
C5 C4 H4 128.7 3 . ?
N2 C1 N3 107(3) 3 . ?
N2 C1 C6 127(3) 3 . ?
N3 C1 C6 126(3) . . ?
N2 C5 C4 112(3) . 3_455 ?
N2 C5 H5 124.0 . . ?
C4 C5 H5 124.0 3_455 . ?
C4 N3 C1 112(3) . . ?
C4 N3 Zn1 126(2) . . ?
C1 N3 Zn1 122(2) . . ?
C7 O1 Zn1 132(3) . 1_556 ?
C1 C6 H6C 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6C C6 H6B 109.5 . . ?
C1 C6 H6A 109.5 . . ?
H6C C6 H6A 109.5 . . ?
H6B C6 H6A 109.5 . . ?
C7 O2 Zn1 117.5(13) . . ?
C7 O2 Zn1 117.5(13) . 2 ?
Zn1 O2 Zn1 125(3) . 2 ?

_refine_diff_density_max         0.204
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.063

_shelx_res_file                  
;

    mer.res created by SHELXL-2014/7


REM Old TITL 26a in Pmc2(1)

REM SHELXT solution in Pba2
REM R1 0.261,  Rweak 0.096,  Alpha 0.076,  Orientation a'=b, b'=c, c'=a
REM Flack x = -1.048 ( 0.592 ) from Parsons' quotients
REM Formula found by SHELXT:  C7 N11 Cl2

CELL  0.02510  10.5100  12.2340   4.6660   90.000   90.000   90.000
ZERR    2.000   0.0021   0.0024   0.0009    0.000    0.000    0.000
LATT -1
SYMM -X, -Y, Z
SYMM 1/2+X, 1/2-Y, Z
SYMM 1/2-X, 1/2+Y, Z
SFAC C  0.73070  36.99510   1.19510  11.29660   0.45630   2.81390 =
        0.12470   0.34560   0.00000   0.000   0.000   0.000   0.770  12.011
SFAC N  0.57170  28.84650   1.04250   9.05420   0.46470   2.42130 =
        0.13110   0.31670   0.00000   0.000   0.000   0.000   0.750  14.007
SFAC ZN 1.94180  54.16210   1.95010  12.51770   1.61920   2.41640 =
        0.54340   0.32950   0.00000   0.000   0.000   0.000   1.250  65.390
SFAC O  0.45480  23.78030   0.91730   7.62200   0.47190   2.14400 =
        0.13840   0.29590   0.00000   0.000   0.000   0.000   0.730  15.999
SFAC H  0.37540  15.49460   0.14080   4.12610   0.02160   0.02460 =
       -0.10120  46.88400   0.00000   0.000   0.000   0.000   0.320   1.0
UNIT 18 8 4 6 20
EQIV  $1   x, y, z+1
EQIV  $2   -x, -y, z
EQIV  $3   x+1/2, -y+1/2, z
EQIV  $4   x-1/2, -y+1/2, z
EQIV  $5   x, y, z-1
L.S. 10
BOND $H
LIST 6
FMAP 2
PLAN 20
RIGU
ACTA
SIMU
DFIX  1.36  N2  C5  C5  C4_$4  C4  N3  N3  C1  C1  N2_$3
WGHT    0.200000
EXTI  503.157684
FVAR       1.16460
ZN1   3    0.045454    0.135742    0.947176    11.00000    0.05201    0.03853 =
         0.07864    0.00539    0.00582    0.00439
C7    1    0.000000    0.000000    1.410312    10.50000    0.06776    0.04243 =
         0.05761    0.00000    0.00000   -0.00540
N2    2   -0.089284    0.245858    1.000928    11.00000    0.04922    0.04388 =
         0.05886   -0.01288   -0.00659    0.00377
C4    1    0.308644    0.112408    1.205596    11.00000    0.06596    0.04833 =
         0.06341   -0.00564    0.00986   -0.00176
AFIX  43
H4    5    0.290604    0.051217    1.316656    11.00000   -1.20000
AFIX   0
C1    1    0.288719    0.259062    0.918328    11.00000    0.06099    0.03807 =
         0.04242   -0.02072    0.03267    0.00112
C5    1   -0.077982    0.335125    1.169429    11.00000    0.04599    0.05101 =
         0.06782   -0.02544   -0.03222    0.01977
AFIX  43
H5    5   -0.001840    0.358105    1.251169    11.00000   -1.20000
AFIX   0
N3    2    0.228859    0.171921    1.038879    11.00000    0.05802    0.04919 =
         0.06632   -0.00209    0.01246   -0.00352
O1    4    0.040865    0.086775    1.531160    11.00000    0.08747    0.04843 =
         0.07339   -0.00581   -0.00031   -0.01175
C6    1    0.230919    0.340638    0.714568    11.00000    0.13663    0.06421 =
         0.10779    0.01314   -0.02661   -0.01222
AFIX 137
H6C   5    0.231799    0.311262    0.523796    11.00000   -1.50000
H6B   5    0.279348    0.407146    0.719260    11.00000   -1.50000
H6A   5    0.144772    0.355495    0.770787    11.00000   -1.50000
AFIX   0
O2    4    0.000000    0.000000    1.139809    10.50000    0.05305    0.03721 =
         0.05986    0.00000    0.00000    0.00345
HKLF 4

REM
REM R1 =  0.1559 for     320 Fo > 4sig(Fo)  and  0.2246 for all     575 data
REM     85 parameters refined using    111 restraints

END

WGHT      0.2000      0.0000

REM Highest difference peak  0.204,  deepest hole -0.201,  1-sigma level  0.063
Q1    1   0.0494  0.1717  0.7330  11.00000  0.05    0.20
Q2    1   0.0351  0.0350  1.4281  11.00000  0.05    0.19
Q3    1   0.3311  0.0883  0.7600  11.00000  0.05    0.17
Q4    1  -0.0676  0.3265  1.5506  11.00000  0.05    0.17
Q5    1   0.0834  0.4753  0.9545  11.00000  0.05    0.17
Q6    1   0.0623  0.0766  1.7387  11.00000  0.05    0.17
Q7    1   0.2281 -0.0289  1.2064  11.00000  0.05    0.16
Q8    1   0.0539  0.1937  1.1041  11.00000  0.05    0.16
Q9    1   0.0592  0.1702  1.4327  11.00000  0.05    0.16
Q10   1   0.1977  0.2808  0.2540  11.00000  0.05    0.14
Q11   1   0.0328  0.1031  0.9783  11.00000  0.05    0.14
Q12   1   0.0522  0.0817  1.1458  11.00000  0.05    0.14
Q13   1   0.2749  0.1543  1.4806  11.00000  0.05    0.13
Q14   1   0.1342  0.0016  1.0036  11.00000  0.05    0.13
Q15   1   0.2516  0.1602  1.5340  11.00000  0.05    0.13
Q16   1   0.1085  0.3856  1.1368  11.00000  0.05    0.13
Q17   1   0.2398  0.3488  0.1929  11.00000  0.05    0.13
Q18   1   0.3226  0.2056  0.7246  11.00000  0.05    0.13
Q19   1   0.0801  0.3846  0.7670  11.00000  0.05    0.13
Q20   1  -0.0780  0.2805  1.2687  11.00000  0.05    0.12
;
_shelx_res_checksum              53915

# start Validation Reply Form
_vrf_RINTA01_mer                 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Electron diffraction data normally has high Rint values.
;
_vrf_PLAT020_mer                 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.280 Report
RESPONSE: Electron diffraction data normally has high Rint values.
;
_vrf_PLAT084_mer                 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.46 Report
RESPONSE: Electron diffraction data normally has high wR2 values.
;
_vrf_PLAT029_mer                 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.945 Why?  
RESPONSE: Due to the limited TEM goniometer tilt range,
there is missing wedge in the dataset.
;
_vrf_PLAT082_mer                 
;
PROBLEM: High R1 Value ..................................       0.16 Report
RESPONSE: Electron diffraction data normally has high R1 values.
;
_vrf_PLAT341_mer                 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.05 Ang.  
RESPONSE: The atoms suffered from electron beam damage.
;
# end Validation Reply Form
