Synthesis and photophysical properties of Ir(iii)/Re(i) dyads: control of Ir→ Re photoinduced energy transfer.
Saad, Suad T.; Metherell, Alexander J.; Baggaley, Elizabeth; Ward, Michael D.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 11568–11579; doi:10.1039/c6dt01614f

data_7039709
_publ_section_title
;
 Synthesis and photophysical properties of Ir(iii)/Re(i) dyads: control of
 Ir\\rightarrow Re photoinduced energy transfer.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11568
_journal_page_last               11579
_journal_paper_doi               10.1039/c6dt01614f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C53 H34 Cl F4 Ir N8 O3 Re, N O3, 2(C2 H3 N)'
_chemical_formula_sum            'C57 H40 Cl F4 Ir N11 O6 Re'
_chemical_formula_weight         1464.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-04-25 deposited with the CCDC.
2016-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_c                   20.7788(12)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.60
_cell_volume                     10886.5(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0540
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_diffrn_reflns_Laue_measured_fraction_full 0.985
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_diffrn_reflns_limit_l_max       24
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_diffrn_reflns_number            75491
_diffrn_reflns_point_group_measured_fraction_full 0.985
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_diffrn_reflns_theta_max         25.126
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_diffrn_source                   'sealed tube'
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
_exptl_crystal_F_000             5696
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.217
_refine_diff_density_min         -1.676
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9711
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_refine_ls_restrained_S_all      2.915
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+144.8325P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1055
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7829
_reflns_number_total             9711
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01614f1.cif
_cod_data_source_block           c2c
_cod_depositor_comments
'Adding full bibliography for 7039709--7039714.cif.'
_cod_database_code               7039709
_shelx_estimated_absorpt_t_min   0.597
_shelx_estimated_absorpt_t_max   0.762
_shelxl_version_number           2013-4
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_solvent_exptl_crystal_recrystallization_method 'MeCN, ether'