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_7040690
_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         'C58 H60 Ir N4, F6 P'
_chemical_formula_sum            'C58 H60 F6 Ir N4 P'
_chemical_formula_weight         1150.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-12-16
_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                90.0000
_cell_angle_beta                 103.078(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.8361(13)
_cell_length_b                   19.8984(18)
_cell_length_c                   22.685(3)
_cell_measurement_reflns_used    8418
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      1.80
_cell_volume                     5204.2(10)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31541
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.381
_diffrn_reflns_theta_min         1.843
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.667
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2328.00
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     324
_refine_ls_number_reflns         4744
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0167
_refine_ls_R_factor_gt           0.0151
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0189P)^2^+5.9178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0368
_refine_ls_wR_factor_ref         0.0376
_reflns_number_gt                4554
_reflns_number_total             4744
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6dt02619b2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7040687--7040691.cif.'
_cod_database_code               7040690
_shelx_res_checksum              19280
_solvent_exptl_crystal_recrystallization_method
'Dichloromethane/diethyl ether'