Highly efficient and unidirectional energy transfer within a tightly self-assembled host-guest multichromophoric array
Nikolaos Karakostas; Irene M. Mavridis; Kostas Seintis; Mihalis Fakis; Eftychia N. Koini; Ioannis D. Petsalakis; George Pistolis; Chem.Commun. 50 (2014) 1362–; doi:10.1039/c3cc48076c

data_7111817
_publ_section_title
;
 Highly efficient and unidirectional energy transfer within a tightly
 self-assembled host-guest multichromophoric array
;
_journal_name_full               Chem.Commun.
_journal_page_first              1362
_journal_paper_doi               10.1039/c3cc48076c
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety
'C134 H118 B2 N6 P4 Pt2 S2, C8 H3 S2 O6, 2.5(C3 H6 N O)'
_chemical_formula_sum            'C299 H277 B4 N17 O17 P8 Pt4 S4'
_chemical_formula_weight         2789.99
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.739(3)
_cell_length_b                   47.581(3)
_cell_length_c                   26.660(3)
_cell_measurement_temperature    100(2)
_cell_volume                     33919(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.838
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_device_type  'CCD camera'
_diffrn_measurement_method       rotation
_diffrn_radiation_source         'Swiss Light Source'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.00000
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            146734
_diffrn_reflns_theta_full        28.85
_diffrn_reflns_theta_max         28.85
_diffrn_reflns_theta_min         1.20
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    4.008
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11368
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.036
_refine_diff_density_min         -2.283
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.955
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1564
_refine_ls_number_reflns         13392
_refine_ls_number_restraints     221
_refine_ls_restrained_S_all      1.949
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.1285
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2150P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4147
_refine_ls_wR_factor_ref         0.4193
_reflns_number_gt                11750
_reflns_number_total             13392
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc48076c.txt
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'orthorombic' was replaced with
'orthorhombic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        33919(58)
_cod_database_code               7111817