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_7123612
_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 Cl16 N8 Ni2 O Sb2'
_chemical_formula_weight         2061.69
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-12-18 deposited with the CCDC.    2019-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                89.078(3)
_cell_angle_beta                 87.221(2)
_cell_angle_gamma                82.480(2)
_cell_formula_units_Z            2
_cell_length_a                   12.7607(11)
_cell_length_b                   17.1587(15)
_cell_length_c                   20.3195(17)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.5
_cell_volume                     4405.4(7)
_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 0.997
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0989
_diffrn_reflns_av_unetI/netI     0.1267
_diffrn_reflns_Laue_measured_fraction_full 0.997
_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       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            55099
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.007
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.559
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       block
_exptl_crystal_F_000             2084
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.432
_refine_diff_density_min         -1.284
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1011
_refine_ls_number_reflns         16383
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.0835
_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^)+(0.1320P)^2^+16.1816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2108
_refine_ls_wR_factor_ref         0.2484
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9868
_reflns_number_total             16383
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc02902h2.cif
_cod_data_source_block           shelx_CCDC1
_cod_database_code               7123612
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.800
_shelx_estimated_absorpt_t_max   0.860
_exptl_absorpt_special_details   'SADABS 2.05 (Sheldrick, 2002)'
_shelx_res_checksum              851