Supramolecular Dendriphores: Anionic Organometallic Phosphors Embedded in Polycationic Dendritic Species
McDonald, Aidan R.; Mores, Davide; de Mello Donegá, Celso; van Walree, Cornelis A.; Klein Gebbink, Robertus J. M.; Lutz, Martin; Spek, Anthony L.; Meijerink, Andries; van Klink, Gerard P. M.; van Koten, Gerard; Organometallics 28 (2009) 1082–; doi:10.1021/om800226q

data_4068250
_publ_section_title
;
 Supramolecular Dendriphores: Anionic Organometallic Phosphors Embedded in
 Polycationic Dendritic Species
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1082
_journal_paper_doi               10.1021/om800226q
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C29 H22 Ir N3 O3, 2(C2 H6 O)'
_chemical_formula_sum            'C33 H34 Ir N3 O5'
_chemical_formula_weight         744.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.229(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3151(2)
_cell_length_b                   9.48152(13)
_cell_length_c                   33.3339(3)
_cell_measurement_reflns_used    24682
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.24
_cell_volume                     2865.97(8)
_computing_cell_refinement       Peakref
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'EvalCCD, ABST'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-99 (Beurskens et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            42910
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    4.707
_exptl_absorpt_correction_T_max  0.79714
_exptl_absorpt_correction_T_min  0.35853
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.985
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         6585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0156P)^2^+5.5746P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0459
_refine_ls_wR_factor_ref         0.0494
_reflns_number_gt                5684
_reflns_number_total             6585
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om800226q_si_001.cif
_cod_data_source_block           s3555a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4068250