Synthesis, electron transports, and charge storage properties of fullerene─zinc porphyrin hybrid nanodiscs
Garai, Antara; Kumar, Mohit; Sinha, Woormileela; Chatterjee, Sriparna; Purohit, Chandra Shekhar; Som, Tapobrata; Kar, Sanjib; RSC Adv.  (2014) –; doi:10.1039/C4RA12774A

data_7218833
_publ_section_title
;
 Synthesis, electron transports, and charge storage properties of
 fullerene&#x2500;zinc porphyrin hybrid nanodiscs
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA12774A
_journal_year                    2014
_chemical_formula_moiety         'C32 H21 N2 Zn0'
_chemical_formula_sum            'C34 H22 N2 Zn0.5'
_chemical_formula_weight         491.22
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.808(5)
_cell_angle_beta                 91.990(5)
_cell_angle_gamma                93.628(5)
_cell_formula_units_Z            2
_cell_length_a                   8.393(5)
_cell_length_b                   11.628(5)
_cell_length_c                   14.178(5)
_cell_measurement_reflns_used    2895
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.98
_cell_measurement_theta_min      2.29
_cell_volume                     1379.9(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10633
_diffrn_reflns_theta_full        24.19
_diffrn_reflns_theta_max         24.19
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6244
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             510
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0049(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0967
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0671P)^2^+4.6853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2319
_refine_ls_wR_factor_ref         0.2467
_reflns_number_gt                2875
_reflns_number_total             4305
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4ra12774a2.cif
_cod_data_source_block           s_kar_ic_2716_0m
_cod_original_formula_sum        'C34 H22 N2 Zn0.50'
_cod_database_code               7218833