Long-lived charge-separated states produced in supramolecular complexes between anionic and cationic porphyrins
Bill, Nathan L.; Ishida, Masatoshi; Kawashima, Yuki; Ohkubo, Kei; Sung, Young Mo; Lynch, Vincent M.; Lim, Jong Min; Kim, Dongho; Sessler, Jonathan L.; Fukuzumi, Shunichi; Chemical Science 5 (2014) 3888–; doi:10.1039/C4SC00803K

data_1517528
_publ_section_title
;
 Long-lived charge-separated states produced in supramolecular complexes
 between anionic and cationic porphyrins
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              3888
_journal_paper_doi               10.1039/C4SC00803K
_journal_volume                  5
_journal_year                    2014
_chemical_formula_moiety
;
2 C42 H30 N4 S8, C44 H24 N4 S4 O12, 3 Zn, 
 3 C2 H6 O, C6 H14
;
_chemical_formula_sum            'C140 H116 N12 O15 S20 Zn3'
_chemical_formula_weight         3043.76
_chemical_name_systematic
;
 ?
;
_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                101.781(3)
_cell_angle_beta                 102.522(3)
_cell_angle_gamma                97.189(4)
_cell_formula_units_Z            1
_cell_length_a                   10.7122(5)
_cell_length_b                   16.4862(9)
_cell_length_c                   19.4020(10)
_cell_measurement_reflns_used    5892
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      19.7
_cell_measurement_theta_min      2.2
_cell_volume                     3222.6(3)
_computing_cell_refinement       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_collection       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_reduction        'Apex II release 2010, Bruker AXS, Inc.'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type
'Nonius Kappa CCD with Bruker Apex II detector'
_diffrn_measurement_method       '\w and \f-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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1120
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10792
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1570
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         2.005
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     846
_refine_ls_number_reflns         10792
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0742P)^2^+0.0536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1738
_reflns_number_gt                6159
_reflns_number_total             10792
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             1516463
_cod_data_source_file            c4sc00803k2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1517528