Conformational landscape surfing induced by off-on π‒π stacking in a porphyrin‒quinone dyad
Nurco, Daniel J.; Smith, Kevin M.; Fajer, Jack; Chemical Communications  (2002) 2982–; doi:10.1039/b209238g

data_7114191
_publ_section_title
;
 Conformational landscape surfing induced by off-on \p--\p stacking in
 a porphyrin--quinone dyad
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2982
_journal_paper_doi               10.1039/b209238g
_journal_year                    2002
_chemical_formula_moiety         '2[C51 H13 Cl2 F15 N6 Ni O2], 1.5[C6 H14]'
_chemical_formula_sum            'C111 H47 Cl4 F30 N12 Ni2 O4'
_chemical_formula_weight         2468
_chemical_name_common            'Ni PQ'
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.047(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.037(5)
_cell_length_b                   22.693(4)
_cell_length_c                   30.799(5)
_cell_measurement_reflns_used    5969
_cell_measurement_temperature    91(2)
_cell_measurement_theta_max      22.09
_cell_measurement_theta_min      2.24
_cell_volume                     21360(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 5, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      91(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2375
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13875
_diffrn_reflns_theta_full        22.46
_diffrn_reflns_theta_max         22.46
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_count
;
50 frames measured at the beginning and end of the data collection.
;
_exptl_absorpt_coefficient_mu    0.56
_exptl_absorpt_correction_T_max  0.8491
_exptl_absorpt_correction_T_min  0.7657
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9690
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.028
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1248
_refine_ls_number_reflns         13875
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.1741
_refine_ls_R_factor_gt           0.1233
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1069P)^2^+778.6161P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3019
_refine_ls_wR_factor_ref         0.3487
_reflns_number_gt                9065
_reflns_number_total             13875
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209238g.txt
_cod_data_source_block           djn202ll
_cod_original_cell_volume        21359(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7114191