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_7710972
_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_moiety         'C86 H109 N9 O2 Zn2 [C1 H2 Cl2]'
_chemical_formula_sum            'C87 H111 Cl2 N9 O2 Zn2'
_chemical_formula_weight         1516.48
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-28 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                97.005(5)
_cell_angle_beta                 107.972(5)
_cell_angle_gamma                113.040(5)
_cell_formula_units_Z            2
_cell_length_a                   13.539(5)
_cell_length_b                   16.712(5)
_cell_length_c                   20.840(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
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_cell_volume                     3966(2)
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_min         2.139
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.726
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_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            'dark red'
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_exptl_crystal_size_max          0.180
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_exptl_crystal_size_min          0.100
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         14710
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.2168
_refine_ls_R_factor_gt           0.1194
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1283P)^2^+25.7999P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           shelx_CCDC3
_cod_database_code               7710972
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.880
_shelx_estimated_absorpt_t_max   0.931
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_shelx_hkl_checksum              47729
_shelx_fab_checksum              3369