# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_Complex2
_database_code_depnum_ccdc_archive 'CCDC 2056485'
loop_
_audit_author_name
_audit_author_address
'Deguang Huang'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2023-08-17 deposited with the CCDC.	2024-01-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            (Et4N)2[Zn(CN)4]
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 N4 Zn, 2(C8 H20 N)'
_chemical_formula_sum            'C20 H40 N6 Zn'
_chemical_formula_weight         429.95

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   15.4081(3)
_cell_length_b                   10.2686(2)
_cell_length_c                   15.6427(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.301(2)
_cell_angle_gamma                90
_cell_volume                     2442.44(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5667
_cell_measurement_theta_min      5.1710
_cell_measurement_theta_max      73.7930

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.499
_shelx_estimated_absorpt_T_min   0.929
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94902
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_reflns_number            8107
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         5.198
_diffrn_reflns_theta_max         70.994
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2363
_reflns_number_gt                2280
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0300P)²+1.8194P] 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_number_reflns         2363
_refine_ls_number_parameters     123
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_ref         0.0608
_refine_ls_wR_factor_gt          0.0601
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_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 0.000000 0.83568(2) 0.250000 0.01922(8) Uani 1 2 d S T P . .
N1 N 0.08324(8) 0.65116(11) 0.12115(8) 0.0314(3) Uani 1 1 d . . . . .
N2 N 0.14460(9) 1.01226(13) 0.36231(8) 0.0389(3) Uani 1 1 d . . . . .
N3 N 0.19138(7) 0.44479(9) 0.38113(6) 0.0193(2) Uani 1 1 d . . . . .
C1 C 0.05481(8) 0.71796(12) 0.16798(8) 0.0218(2) Uani 1 1 d . . . . .
C2 C 0.09260(8) 0.94804(12) 0.32216(8) 0.0257(3) Uani 1 1 d . . . . .
C3 C 0.13810(9) 0.34063(11) 0.41795(8) 0.0251(3) Uani 1 1 d . . . . .
H3A H 0.162335 0.254462 0.405960 0.030 Uiso 1 1 calc R U . . .
H3B H 0.146344 0.351360 0.481648 0.030 Uiso 1 1 calc R U . . .
C4 C 0.04057(10) 0.34017(15) 0.38384(11) 0.0398(4) Uani 1 1 d . . . . .
H4A H 0.012347 0.269718 0.411491 0.060 Uiso 1 1 calc R U . . .
H4B H 0.015046 0.423824 0.396897 0.060 Uiso 1 1 calc R U . . .
H4C H 0.031081 0.326655 0.320998 0.060 Uiso 1 1 calc R U . . .
C5 C 0.18154(9) 0.43546(13) 0.28311(7) 0.0249(3) Uani 1 1 d . . . . .
H5A H 0.119995 0.456820 0.258163 0.030 Uiso 1 1 calc R U . . .
H5B H 0.219748 0.502133 0.262541 0.030 Uiso 1 1 calc R U . . .
C6 C 0.20402(10) 0.30454(14) 0.24861(8) 0.0310(3) Uani 1 1 d . . . . .
H6A H 0.195796 0.307637 0.185202 0.047 Uiso 1 1 calc R U . . .
H6B H 0.265411 0.283202 0.271317 0.047 Uiso 1 1 calc R U . . .
H6C H 0.165433 0.237786 0.266929 0.047 Uiso 1 1 calc R U . . .
C7 C 0.15972(9) 0.57989(12) 0.40025(8) 0.0256(3) Uani 1 1 d . . . . .
H7A H 0.195460 0.644676 0.374480 0.031 Uiso 1 1 calc R U . . .
H7B H 0.098065 0.589591 0.371115 0.031 Uiso 1 1 calc R U . . .
C8 C 0.16396(10) 0.61164(13) 0.49516(9) 0.0340(3) Uani 1 1 d . . . . .
H8A H 0.142319 0.700375 0.501165 0.051 Uiso 1 1 calc R U . . .
H8B H 0.127348 0.549959 0.521254 0.051 Uiso 1 1 calc R U . . .
H8C H 0.224969 0.605172 0.524626 0.051 Uiso 1 1 calc R U . . .
C9 C 0.28595(8) 0.42292(12) 0.42354(8) 0.0237(3) Uani 1 1 d . . . . .
H9A H 0.288575 0.426577 0.487152 0.028 Uiso 1 1 calc R U . . .
H9B H 0.303495 0.333962 0.408896 0.028 Uiso 1 1 calc R U . . .
C10 C 0.35259(9) 0.51800(14) 0.39874(9) 0.0328(3) Uani 1 1 d . . . . .
H10A H 0.411258 0.495573 0.429442 0.049 Uiso 1 1 calc R U . . .
H10B H 0.352335 0.513587 0.336121 0.049 Uiso 1 1 calc R U . . .
H10C H 0.337373 0.606462 0.414597 0.049 Uiso 1 1 calc R U . . .


_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 C2 2.0299(13) . ?
Zn1 C2 2.0299(13) 2 ?
Zn1 C1 2.0423(12) . ?
Zn1 C1 2.0423(12) 2 ?
N1 C1 1.1413(17) . ?
N2 C2 1.1440(18) . ?
N3 C7 1.5163(15) . ?
N3 C9 1.5171(15) . ?
N3 C3 1.5175(15) . ?
N3 C5 1.5192(14) . ?
C3 C4 1.511(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.5096(18) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.5111(18) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.5122(19) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?

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
C2 Zn1 C2 110.72(7) . 2 ?
C2 Zn1 C1 111.16(5) . . ?
C2 Zn1 C1 108.18(5) 2 . ?
C2 Zn1 C1 108.18(5) . 2 ?
C2 Zn1 C1 111.16(5) 2 2 ?
C1 Zn1 C1 107.42(7) . 2 ?
C7 N3 C9 111.47(9) . . ?
C7 N3 C3 111.04(9) . . ?
C9 N3 C3 105.66(9) . . ?
C7 N3 C5 105.90(9) . . ?
C9 N3 C5 111.36(9) . . ?
C3 N3 C5 111.52(9) . . ?
N1 C1 Zn1 178.17(11) . . ?
N2 C2 Zn1 179.39(13) . . ?
C4 C3 N3 115.86(11) . . ?
C4 C3 H3A 108.3 . . ?
N3 C3 H3A 108.3 . . ?
C4 C3 H3B 108.3 . . ?
N3 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 N3 115.20(10) . . ?
C6 C5 H5A 108.5 . . ?
N3 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
N3 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 N3 115.28(10) . . ?
C8 C7 H7A 108.5 . . ?
N3 C7 H7A 108.5 . . ?
C8 C7 H7B 108.5 . . ?
N3 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N3 115.87(10) . . ?
C10 C9 H9A 108.3 . . ?
N3 C9 H9A 108.3 . . ?
C10 C9 H9B 108.3 . . ?
N3 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N3 C3 C4 60.21(14) . . . . ?
C9 N3 C3 C4 -178.79(11) . . . . ?
C5 N3 C3 C4 -57.65(14) . . . . ?
C7 N3 C5 C6 -176.24(11) . . . . ?
C9 N3 C5 C6 62.42(14) . . . . ?
C3 N3 C5 C6 -55.34(14) . . . . ?
C9 N3 C7 C8 -58.47(14) . . . . ?
C3 N3 C7 C8 59.05(14) . . . . ?
C5 N3 C7 C8 -179.73(11) . . . . ?
C7 N3 C9 C10 -57.79(13) . . . . ?
C3 N3 C9 C10 -178.51(10) . . . . ?
C5 N3 C9 C10 60.24(13) . . . . ?

_refine_diff_density_max         0.235
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.040








