Counter Ion Triggers Stabilization of Two Geometrical Isomers of a Ni(II)dication Diradical Porphyrin Dimer: Role of Anion-π Interactions
Pandey, Anjani Kumar; Usman, Mohammad; Rath, Sankar Prasad; Chemical Communications  (2019) –; doi:10.1039/C9CC02902H

data_7123611
_publ_section_title
;
 Counter Ion Triggers Stabilization of Two Geometrical Isomers of a
 Ni(II)dication Diradical Porphyrin Dimer: Role of Anion-\p Interactions
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC02902H
_journal_year                    2019
_chemical_formula_sum            'C76 H92 Cl18 N8 Ni2 Sb4'
_chemical_formula_weight         2360.09
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-12-18 deposited with the CCDC.    2019-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                65.236(5)
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_cell_angle_gamma                86.781(5)
_cell_formula_units_Z            1
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_cell_length_b                   13.261(5)
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_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
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_cell_volume                     2318.0(15)
_computing_cell_refinement       'Bruker SAINT'
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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 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28267
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.341
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.110
_exptl_absorpt_correction_T_max  0.713
_exptl_absorpt_correction_T_min  0.610
_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_description       block
_exptl_crystal_F_000             1170
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_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.785
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         8596
_refine_ls_number_restraints     10
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_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0798P)^2^+11.1160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1615
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6159
_reflns_number_total             8596
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc02902h2.cif
_cod_data_source_block           shelx
_cod_database_code               7123611
_shelx_estimated_absorpt_t_min   0.610
_shelx_estimated_absorpt_t_max   0.729
_shelxl_version_number           2014-3
_shelx_res_checksum              11251