# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_iMOF-3C
_database_code_depnum_ccdc_archive 'CCDC 1990643'
loop_
_audit_author_name
_audit_author_address
'Shivani Sharma'
;Indian Institute of Science Education and Research, Pune
India
;
_audit_update_record             
;
2020-03-16 deposited with the CCDC.	2021-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        iMOF-3C
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H42 N14 Ni'
_chemical_formula_weight         945.72

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'
Ni Ni 0.3393 1.1124 '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                   16.012(3)
_cell_length_b                   16.012(3)
_cell_length_c                   25.633(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5691(2)
_cell_formula_units_Z            3
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5304
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      23.85

_exptl_crystal_description       Hexagonal
_exptl_crystal_colour            'Light Green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.828
_exptl_crystal_F_000             1476
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.289
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2095
_exptl_absorpt_correction_T_max  0.2627
_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            30298
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_av_R_equivalents  0.1225
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.384
_diffrn_reflns_theta_max         28.368
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3149
_reflns_number_gt                2025
_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          ?
_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_number_reflns         3149
_refine_ls_number_parameters     105
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0759
_refine_ls_wR_factor_ref         0.2560
_refine_ls_wR_factor_gt          0.2269
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_restrained_S_all      0.907
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.006

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
Ni1 Ni 0.000000 0.000000 0.500000 0.0215(3) Uani 1 6 d S T P . .
N1 N 0.02497(17) 0.11780(16) 0.45194(10) 0.0239(6) Uani 1 1 d . . . . .
N2 N 0.09313(18) 0.26348(17) 0.41766(11) 0.0291(6) Uani 1 1 d . . . . .
N3 N 0.333333 0.666667 0.40283(19) 0.0300(11) Uani 1 3 d S T P . .
C7 C 0.2746(2) 0.5650(2) 0.40551(13) 0.0264(7) Uani 1 1 d . . . . .
C1 C 0.0954(2) 0.2079(2) 0.45653(14) 0.0300(7) Uani 1 1 d . . . . .
H1 H 0.141744 0.230822 0.483803 0.036 Uiso 1 1 calc R U . . .
C4 C 0.1568(2) 0.3658(2) 0.41195(13) 0.0277(7) Uani 1 1 d . . . . .
C6 C 0.1872(2) 0.5180(2) 0.37928(15) 0.0356(8) Uani 1 1 d . . . . .
H6 H 0.167893 0.554386 0.358382 0.043 Uiso 1 1 calc R U . . .
C5 C 0.1272(2) 0.4184(2) 0.38296(14) 0.0350(8) Uani 1 1 d . . . . .
H5 H 0.066578 0.387378 0.365653 0.042 Uiso 1 1 calc R U . . .
C8 C 0.3036(3) 0.5097(2) 0.43371(16) 0.0454(10) Uani 1 1 d . . . . .
H8 H 0.363266 0.540300 0.451891 0.054 Uiso 1 1 calc R U . . .
C2 C -0.0229(3) 0.1162(3) 0.40908(17) 0.0555(12) Uani 1 1 d . . . . .
H2 H -0.079509 0.061035 0.396682 0.067 Uiso 1 1 calc R U . . .
C9 C 0.2459(3) 0.4101(3) 0.43547(18) 0.0506(11) Uani 1 1 d . . . . .
H9 H 0.268050 0.372460 0.452943 0.061 Uiso 1 1 calc R U . . .
C3 C 0.0201(3) 0.2044(3) 0.38532(19) 0.0678(16) Uani 1 1 d . . . . .
H3 H 0.002665 0.220861 0.353109 0.081 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
Ni1 N1 2.117(2) 11_556 ?
Ni1 N1 2.117(2) 2 ?
Ni1 N1 2.117(2) 12_556 ?
Ni1 N1 2.117(2) 10_556 ?
Ni1 N1 2.117(2) 3 ?
Ni1 N1 2.117(2) . ?
N1 C2 1.333(4) . ?
N1 C1 1.319(4) . ?
N2 C3 1.358(5) . ?
N2 C1 1.348(4) . ?
N2 C4 1.440(4) . ?
N3 C7 1.417(3) 3_565 ?
N3 C7 1.417(3) 2_665 ?
N3 C7 1.417(3) . ?
C7 C8 1.390(4) . ?
C7 C6 1.387(4) . ?
C1 H1 0.9500 . ?
C4 C5 1.374(4) . ?
C4 C9 1.375(5) . ?
C6 C5 1.394(4) . ?
C6 H6 0.9500 . ?
C5 H5 0.9500 . ?
C8 C9 1.387(5) . ?
C8 H8 0.9500 . ?
C2 C3 1.366(5) . ?
C2 H2 0.9500 . ?
C9 H9 0.9500 . ?
C3 H3 0.9500 . ?

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 Ni1 N1 180.0 11_556 2 ?
N1 Ni1 N1 89.54(9) 11_556 12_556 ?
N1 Ni1 N1 90.46(9) 2 12_556 ?
N1 Ni1 N1 89.54(9) 11_556 10_556 ?
N1 Ni1 N1 90.46(10) 2 10_556 ?
N1 Ni1 N1 89.54(10) 12_556 10_556 ?
N1 Ni1 N1 90.46(10) 11_556 3 ?
N1 Ni1 N1 89.54(9) 2 3 ?
N1 Ni1 N1 180.00(11) 12_556 3 ?
N1 Ni1 N1 90.46(9) 10_556 3 ?
N1 Ni1 N1 90.46(10) 11_556 . ?
N1 Ni1 N1 89.54(9) 2 . ?
N1 Ni1 N1 90.46(10) 12_556 . ?
N1 Ni1 N1 180.0 10_556 . ?
N1 Ni1 N1 89.54(10) 3 . ?
C2 N1 C1 105.2(3) . . ?
C2 N1 Ni1 127.8(2) . . ?
C1 N1 Ni1 126.9(2) . . ?
C3 N2 C1 106.8(3) . . ?
C3 N2 C4 127.1(3) . . ?
C1 N2 C4 126.1(3) . . ?
C7 N3 C7 119.77(4) 3_565 2_665 ?
C7 N3 C7 119.77(4) 3_565 . ?
C7 N3 C7 119.77(4) 2_665 . ?
C8 C7 C6 118.3(3) . . ?
C8 C7 N3 121.0(3) . . ?
C6 C7 N3 120.7(3) . . ?
N1 C1 N2 111.5(3) . . ?
N1 C1 H1 124.3 . . ?
N2 C1 H1 124.3 . . ?
C5 C4 C9 120.5(3) . . ?
C5 C4 N2 119.2(3) . . ?
C9 C4 N2 120.2(3) . . ?
C7 C6 C5 121.3(3) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C4 C5 C6 119.1(3) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C7 C8 C9 120.4(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
N1 C2 C3 111.1(3) . . ?
N1 C2 H2 124.4 . . ?
C3 C2 H2 124.4 . . ?
C4 C9 C8 120.1(3) . . ?
C4 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
N2 C3 C2 105.1(3) . . ?
N2 C3 H3 127.4 . . ?
C2 C3 H3 127.4 . . ?

_refine_diff_density_max         1.244
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.098



