Electronic perturbation of supramolecular conjugates of porphyrins and phthalocyanines.
Mihara, Nozomi; Yamada, Yasuyuki; Akine, Shigehisa; Sugimoto, Kunihisa; Tanaka, Kentaro; Chemical communications (Cambridge, England) 53 (2017) 2230–2232; doi:10.1039/c6cc09590a

data_7119537
_publ_section_title
;
 Electronic perturbation of supramolecular conjugates of porphyrins and
 phthalocyanines.
;
_journal_issue                   14
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2230
_journal_page_last               2232
_journal_paper_doi               10.1039/c6cc09590a
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         C273.90H317.40AuCl29.20Cu2N24O63.50P4S4
_chemical_formula_sum            'C273.9 H317.4 Au Cl29.2 Cu2 N24 O63.5 P4 S4'
_chemical_formula_weight         6573.01
_chemical_name_common            'triple decker porphyrin'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-12-02 deposited with the CCDC.
2017-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 107.21(3)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            8
_cell_length_a                   36.595(7)
_cell_length_b                   37.093(7)
_cell_length_c                   52.527(11)
_cell_measurement_reflns_used    249699
_cell_measurement_temperature    298
_cell_measurement_theta_max      15.616
_cell_measurement_theta_min      0.672
_cell_volume                     68109(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  ORTEP-3
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 14.4613
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Mercury (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_wavelength     0.6999
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            249699
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        15.616
_diffrn_reflns_theta_max         15.616
_diffrn_reflns_theta_min         0.672
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  0.9938
_exptl_absorpt_correction_T_min  0.7182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2006)'
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             27154
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.834
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8290
_refine_ls_number_reflns         32424
_refine_ls_number_restraints     18130
_refine_ls_restrained_S_all      1.728
_refine_ls_R_factor_all          0.1493
_refine_ls_R_factor_gt           0.1068
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2600
_refine_ls_wR_factor_ref         0.2780
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19601
_reflns_number_total             32424
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc09590a2.cif
_cod_data_source_block           yamada05
_cod_depositor_comments          'Adding full bibliography for 7119537.cif.'
_cod_original_cell_volume        68108(25)
_cod_original_formula_sum
'C273.90 H317.40 Au Cl29.20 Cu2 N24 O63.50 P4 S4'
_cod_database_code               7119537
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.893
_shelx_estimated_absorpt_t_max   0.963
_shelx_res_checksum              2479
_shelx_hkl_checksum              45797