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_7710969
_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         'C85 H109 N10 O Zn2 [C0.5 H0.5 Cl1.5]'
_chemical_formula_sum            'C85.5 H109.5 Cl1.5 N10 O Zn2'
_chemical_formula_weight         1477.24
_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                79.021(2)
_cell_angle_beta                 79.406(2)
_cell_angle_gamma                77.174(2)
_cell_formula_units_Z            2
_cell_length_a                   13.3808(9)
_cell_length_b                   16.7352(10)
_cell_length_c                   18.3440(13)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     3888.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1017
_diffrn_reflns_av_unetI/netI     0.1949
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28251
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.081
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.605
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     952
_refine_ls_number_reflns         14423
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1954
_refine_ls_R_factor_gt           0.0977
_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^)+(0.0677P)^2^+11.1602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1867
_refine_ls_wR_factor_ref         0.2247
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7310
_reflns_number_total             14423
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01745h2.cif
_cod_data_source_block           shelx
_cod_original_formula_sum        'C85.50 H109.50 Cl1.50 N10 O Zn2'
_cod_database_code               7710969
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.881
_shelx_estimated_absorpt_t_max   0.931
_shelx_res_checksum              48686
_shelx_hkl_checksum              89873
_shelx_fab_checksum              86177