Exploring the self-assembly and energy transfer of dynamic supramolecular iridium-porphyrin systems.
Rota Martir, Diego; Hedley, Gordon J.; Cordes, David B.; Slawin, Alexandra M. Z.; Escudero, Daniel; Jacquemin, Denis; Kosikova, Tamara; Philp, Douglas; Dawson, Daniel M.; Ashbrook, Sharon E.; Samuel, Ifor D. W.; Zysman-Colman, Eli; Dalton transactions (Cambridge, England : 2003) 45 (2016) 17195–17205; doi:10.1039/c6dt02619b

data_7040688
_publ_section_title
;
 Exploring the self-assembly and energy transfer of dynamic supramolecular
 iridium-porphyrin systems.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17195
_journal_page_last               17205
_journal_paper_doi               10.1039/c6dt02619b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C104 H78 Ir N10 Zn, F6 P, 0.5(C6 H14)'
_chemical_formula_sum            'C107 H85 F6 Ir N10 P Zn'
_chemical_formula_weight         1913.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2015-12-18
_audit_creation_method           'by CrystalStructure 4.1'
_audit_update_record
;
2016-04-07 deposited with the CCDC.
2016-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.852(18)
_cell_angle_beta                 95.520(18)
_cell_angle_gamma                90.267(12)
_cell_formula_units_Z            2
_cell_length_a                   10.986(6)
_cell_length_b                   20.260(12)
_cell_length_c                   22.532(12)
_cell_measurement_reflns_used    1758
_cell_measurement_temperature    173
_cell_measurement_theta_max      46.70
_cell_measurement_theta_min      19.20
_cell_volume                     4991(5)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.2207
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            49726
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.573
_diffrn_reflns_theta_max         67.573
_diffrn_reflns_theta_min         1.970
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.427
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1946.00
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.73
_refine_diff_density_min         -2.92
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1069
_refine_ls_number_reflns         17349
_refine_ls_number_restraints     1191
_refine_ls_R_factor_all          0.3228
_refine_ls_R_factor_gt           0.1904
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4353
_refine_ls_wR_factor_ref         0.5484
_reflns_number_gt                4938
_reflns_number_total             17349
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6dt02619b2.cif
_cod_data_source_block           1a
_cod_depositor_comments
'Adding full bibliography for 7040687--7040691.cif.'
_cod_database_code               7040688
_shelx_res_checksum              22789
_solvent_exptl_crystal_recrystallization_method Dichloromethane/hexane/pentane