Luminescent Heteroleptic Tris(dipyrrinato)indium(III) Complexes.
Kusaka, Shinpei; Sakamoto, Ryota; Nishihara, Hiroshi; Inorganic chemistry 53 (2014) 3275–; doi:10.1021/ic500326u

data_4338033
_publ_section_title
;
 Luminescent Heteroleptic Tris(dipyrrinato)indium(III) Complexes.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3275
_journal_paper_doi               10.1021/ic500326u
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C97 H83 In N6'
_chemical_formula_sum            'C97 H83 In N6'
_chemical_formula_weight         1447.58
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                107.8601(10)
_cell_angle_beta                 98.556(3)
_cell_angle_gamma                109.6863(16)
_cell_formula_units_Z            2
_cell_length_a                   14.545(3)
_cell_length_b                   16.007(3)
_cell_length_c                   19.231(4)
_cell_measurement_reflns_used    11738
_cell_measurement_temperature    113
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      3.08
_cell_volume                     3850.5(13)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26698
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.359
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1512.00
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.930
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     937
_refine_ls_number_reflns         13318
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0468P)^2^+1.4437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                11827
_reflns_number_total             13318
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic500326u_si_002.cif
_cod_data_source_block           130501n1ethy2In
_cod_depositor_comments          'Adding full bibliography for 4338033.cif.'
_cod_original_cell_volume        3850.4(13)
_cod_database_code               4338033