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_7710970
_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         'C87 H113 N10 O Zn2 [C1 H1 Cl3]'
_chemical_formula_sum            'C88 H114 Cl3 N10 O Zn2'
_chemical_formula_weight         1564.98
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_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
;
2022-07-28 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                82.666(2)
_cell_angle_beta                 75.427(2)
_cell_angle_gamma                65.717(2)
_cell_formula_units_Z            2
_cell_length_a                   14.3576(14)
_cell_length_b                   15.2387(15)
_cell_length_c                   20.936(2)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.0
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_cell_volume                     4039.5(7)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            'dark red'
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_exptl_crystal_description       block
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         13962
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_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.1624
_refine_ls_R_factor_gt           0.1182
_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^)+(0.0164P)^2^+34.3095P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             13962
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           shelx_CCDC1
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_shelx_estimated_absorpt_t_min   0.890
_shelx_estimated_absorpt_t_max   0.929
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