Nanometer Length-Dependent Triplet-Triplet Energy Transfers in Zinc(II)Porphyrin/trans-Bis(ethynylbenzene)Platinum(II) Oligomers
Li Liu; Daniel Fortin; Pierre D. Harvey; Inorganic Chemistry 48 (2009) 5891–5900; doi:10.1021/ic900198h

data_4302467
_publ_section_title
;
Nanometer Length-Dependent Triplet-Triplet Energy Transfers in
Zinc(II)Porphyrin/trans-Bis(ethynylbenzene)Platinum(II) Oligomers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5891
_journal_page_last               5900
_journal_paper_doi               10.1021/ic900198h
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C59.5 H79 Cl N2 P2 Pt Zn0.5'
_chemical_formula_weight         1147.48
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2008-06-11T14:01:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                75.96(7)
_cell_angle_beta                 80.77(9)
_cell_angle_gamma                67.01(8)
_cell_formula_units_Z            2
_cell_length_a                   13.585(15)
_cell_length_b                   15.899(14)
_cell_length_c                   16.281(14)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     3132(6)
_computing_cell_refinement       Difrac
_computing_data_collection       Difrac
_computing_data_reduction        NRCVAX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       Omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0929
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11447
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.61
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    2.554
_exptl_absorpt_correction_T_max  0.3616
_exptl_absorpt_correction_T_min  0.3094
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   Empirical
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         2.193
_refine_diff_density_min         -1.918
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         11447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1492
_refine_ls_R_factor_gt           0.0747
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1198P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.2032
_reflns_number_gt                6745
_reflns_number_total             11447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900198h_si_001.cif
_cod_data_source_block           liu48
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Psi-scan' changed to
'psi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3132(5)
_cod_original_formula_sum        'C59.50 H79 Cl N2 P2 Pt Zn0.50'
_cod_database_code               4302467