# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_iMOF4C
_database_code_depnum_ccdc_archive 'CCDC 2073931'
loop_
_audit_author_name
_audit_author_address
'Dr. Aamod V. Desai'
;IISER Pune
India
;
_audit_update_record             
;
2021-03-27 deposited with the CCDC.	2021-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        iMOF-4C
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H48 N12 Zn'
_chemical_formula_weight         1074.53

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'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   18.7016(16)
_cell_length_b                   18.7016(16)
_cell_length_c                   23.159(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7014.7(14)
_cell_formula_units_Z            3
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9907
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      24.76

_exptl_crystal_description       Hexagonal
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.763
_exptl_crystal_F_000             1674
_exptl_transmission_factor_min   0.0649
_exptl_transmission_factor_max   0.0961
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.294
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'multi-scan absorption correction'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Micro-focus X-ray source'
_diffrn_measurement_device_type  'Bruker APEX3 Photon 100 CMOS chip'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26733
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.162
_diffrn_reflns_theta_max         26.531
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3224
_reflns_number_gt                1755
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1429P)²+6.6113P] 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         3224
_refine_ls_number_parameters     120
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0722
_refine_ls_wR_factor_ref         0.2577
_refine_ls_wR_factor_gt          0.2106
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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 0.666667 0.333333 0.833333 0.0847(5) Uani 1 6 d S T P . .
N1 N 0.68755(15) 0.43727(15) 0.77972(14) 0.0787(8) Uani 1 1 d . . . . .
N2 N 0.73961(15) 0.56449(15) 0.74825(15) 0.0919(10) Uani 1 1 d . . . . .
C1 C 0.74696(19) 0.51441(18) 0.78475(18) 0.0816(10) Uani 1 1 d . . . . .
H1 H 0.789787 0.531889 0.811318 0.098 Uiso 1 1 calc R U . . .
C7 C 0.8954(2) 0.8222(2) 0.7392(2) 0.1059(15) Uani 1 1 d . . . . .
C6 C 0.8178(2) 0.7849(2) 0.7143(2) 0.1089(15) Uani 1 1 d . . . . .
H5 H 0.799729 0.817222 0.695832 0.131 Uiso 1 1 calc R U . . .
C2 C 0.6395(2) 0.4383(2) 0.7377(2) 0.1052(14) Uani 1 1 d . . . . .
H2 H 0.591750 0.392228 0.724476 0.126 Uiso 1 1 calc R U . . .
C11 C 0.9148(2) 0.96478(19) 0.7386(2) 0.1050(14) Uani 1 1 d . . . . .
H8 H 0.857681 0.941165 0.738210 0.126 Uiso 1 1 calc R U . . .
C10 C 0.9494(2) 0.9138(2) 0.7389(2) 0.1042(14) Uani 1 1 d . . . . .
C5 C 0.7664(2) 0.6996(2) 0.7165(2) 0.1070(15) Uani 1 1 d . . . . .
H4 H 0.714444 0.674997 0.699424 0.128 Uiso 1 1 calc R U . . .
C4 C 0.7930(2) 0.65224(19) 0.7440(2) 0.1049(14) Uani 1 1 d . . . . .
C3 C 0.6697(3) 0.5156(2) 0.7171(3) 0.1275(18) Uani 1 1 d . . . . .
H3 H 0.647446 0.532327 0.687704 0.153 Uiso 1 1 calc R U . . .
C8 C 0.9219(2) 0.7726(2) 0.7609(3) 0.130(2) Uani 1 1 d . . . . .
H6 H 0.975827 0.796353 0.774376 0.157 Uiso 1 1 calc R U . . .
C9 C 0.8717(2) 0.6877(2) 0.7639(3) 0.135(2) Uani 1 1 d . . . . .
H7 H 0.891776 0.655266 0.779371 0.162 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 N1 2.171(3) 18_546 ?
Zn1 N1 2.171(3) 17_556 ?
Zn1 N1 2.171(3) 16_656 ?
Zn1 N1 2.171(3) . ?
Zn1 N1 2.171(3) 3_665 ?
Zn1 N1 2.171(3) 2_655 ?
N1 C2 1.331(5) . ?
N1 C1 1.314(4) . ?
N2 C1 1.319(4) . ?
N2 C3 1.367(5) . ?
N2 C4 1.436(4) . ?
C1 H1 0.9300 . ?
C7 C8 1.348(5) . ?
C7 C6 1.384(5) . ?
C7 C10 1.491(4) . ?
C6 C5 1.392(4) . ?
C6 H5 0.9300 . ?
C2 C3 1.349(5) . ?
C2 H2 0.9300 . ?
C11 C10 1.396(4) 3_675 ?
C11 C10 1.395(4) . ?
C11 H8 0.9300 . ?
C5 C4 1.371(5) . ?
C5 H4 0.9300 . ?
C4 C9 1.358(5) . ?
C3 H3 0.9300 . ?
C8 C9 1.385(5) . ?
C8 H6 0.9300 . ?
C9 H7 0.9300 . ?

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 N1 90.54(11) 18_546 17_556 ?
N1 Zn1 N1 90.54(11) 18_546 16_656 ?
N1 Zn1 N1 90.54(11) 17_556 16_656 ?
N1 Zn1 N1 89.46(11) 18_546 . ?
N1 Zn1 N1 89.46(11) 17_556 . ?
N1 Zn1 N1 180.0 16_656 . ?
N1 Zn1 N1 180.0 18_546 3_665 ?
N1 Zn1 N1 89.46(11) 17_556 3_665 ?
N1 Zn1 N1 89.46(11) 16_656 3_665 ?
N1 Zn1 N1 90.53(11) . 3_665 ?
N1 Zn1 N1 89.46(11) 18_546 2_655 ?
N1 Zn1 N1 180.0 17_556 2_655 ?
N1 Zn1 N1 89.46(11) 16_656 2_655 ?
N1 Zn1 N1 90.53(11) . 2_655 ?
N1 Zn1 N1 90.53(11) 3_665 2_655 ?
C2 N1 C1 104.8(3) . . ?
C2 N1 Zn1 127.6(2) . . ?
C1 N1 Zn1 127.4(2) . . ?
C1 N2 C3 105.5(3) . . ?
C1 N2 C4 126.6(3) . . ?
C3 N2 C4 127.8(3) . . ?
N1 C1 N2 113.1(3) . . ?
N1 C1 H1 123.5 . . ?
N2 C1 H1 123.5 . . ?
C8 C7 C6 117.5(3) . . ?
C8 C7 C10 121.4(3) . . ?
C6 C7 C10 121.0(3) . . ?
C7 C6 C5 120.8(3) . . ?
C7 C6 H5 119.6 . . ?
C5 C6 H5 119.6 . . ?
N1 C2 C3 110.5(3) . . ?
N1 C2 H2 124.7 . . ?
C3 C2 H2 124.7 . . ?
C10 C11 C10 121.2(3) 3_675 . ?
C10 C11 H8 119.4 3_675 . ?
C10 C11 H8 119.4 . . ?
C11 C10 C11 118.8(3) 2_765 . ?
C11 C10 C7 120.8(3) 2_765 . ?
C11 C10 C7 120.4(3) . . ?
C4 C5 C6 119.5(3) . . ?
C4 C5 H4 120.2 . . ?
C6 C5 H4 120.2 . . ?
C9 C4 C5 119.8(3) . . ?
C9 C4 N2 119.9(3) . . ?
C5 C4 N2 120.1(3) . . ?
C2 C3 N2 106.1(4) . . ?
C2 C3 H3 126.9 . . ?
N2 C3 H3 126.9 . . ?
C7 C8 C9 122.5(3) . . ?
C7 C8 H6 118.8 . . ?
C9 C8 H6 118.8 . . ?
C4 C9 C8 119.4(3) . . ?
C4 C9 H7 120.3 . . ?
C8 C9 H7 120.3 . . ?

_refine_diff_density_max         0.300
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.049




_exptl_crystal_preparation       Luminescent
