Induction and Rationalization of Supramolecular Chirality in Highly-Flexible Zn(II)porphyrin Dimer: Structural, Spectroscopic and Theoretical Investigations
Chandel, Dolly; Pal, Chandrani; Saha, Bapan; Ikbal, Sk Asif; Rath, Sankar Prasad; Dalton Transactions  (2022) –; doi:10.1039/D2DT01745H

data_7710971
_publ_section_title
;
 Induction and Rationalization of Supramolecular Chirality in
 Highly-Flexible Zn(II)porphyrin Dimer: Structural, Spectroscopic and
 Theoretical Investigations
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01745H
_journal_year                    2022
_chemical_formula_sum            'C91 H121 Cl3 N11 O2 Zn2'
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_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-03 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                89.413(5)
_cell_angle_beta                 82.566(5)
_cell_angle_gamma                75.912(5)
_cell_formula_units_Z            2
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_cell_length_b                   13.646(5)
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_cell_measurement_temperature    100(2)
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_cell_volume                     4212(2)
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART APEX'
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_refine_ls_number_reflns         15413
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0635P)^2^+8.3309P] where P=(Fo^2^+2Fc^2^)/3'
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_shelx_estimated_absorpt_t_max   0.919
_shelx_res_checksum              36816
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