Luminescent cyanometallates based on phenylpyridine-Ir(iii) units: solvatochromism, metallochromism, and energy-transfer in Ir/Ln and Ir/Re complexes.
Ali, Noorshida Mohd; Macleod, Voirrey L.; Jennison, Petter; Sazanovich, Igor V.; Hunter, Christopher A.; Weinstein, Julia A.; Ward, Michael D.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 2408–2419; doi:10.1039/c1dt11328c

data_7017680
_publ_section_title
;
 Luminescent cyanometallates based on phenylpyridine-Ir(iii) units:
 solvatochromism, metallochromism, and energy-transfer in Ir/Ln and Ir/Re
 complexes.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2408
_journal_page_last               2419
_journal_paper_doi               10.1039/c1dt11328c
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C54 H64 Cl Ir2 La N8 O10'
_chemical_formula_weight         1543.89
_chemical_name_systematic
;
?
;
_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_creation_method           SHELXL-97
_cell_angle_alpha                64.1940(10)
_cell_angle_beta                 88.939(2)
_cell_angle_gamma                81.078(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3521(3)
_cell_length_b                   17.6711(5)
_cell_length_c                   19.5092(6)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.37
_cell_volume                     2863.12(15)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            46621
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    5.478
_exptl_absorpt_correction_T_max  0.6104
_exptl_absorpt_correction_T_min  0.1376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'PALE YELLOW'
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.263
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         13188
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0285P)^2^+5.7684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0602
_reflns_number_gt                11924
_reflns_number_total             13188
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11328c.txt
_cod_data_source_block           imw1493p-1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7017680