Dissymmetric Bis(dipyrrinato)zinc(II) Complexes: Rich Variety and Bright Red to Near-Infrared Luminescence with a Large Pseudo-Stokes Shift.
Sakamoto, Ryota; Iwashima, Toshiki; Kögel, Julius F; Kusaka, Shinpei; Tsuchiya, Mizuho; Kitagawa, Yasutaka; Nishihara, Hiroshi; Journal of the American Chemical Society 138 (2016) 5666–5677; doi:10.1021/jacs.6b02128

data_4130307
_publ_section_title
;
 Dissymmetric Bis(dipyrrinato)zinc(II) Complexes: Rich Variety and Bright
 Red to Near-Infrared Luminescence with a Large Pseudo-Stokes Shift.
;
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5666
_journal_page_last               5677
_journal_paper_doi               10.1021/jacs.6b02128
_journal_volume                  138
_journal_year                    2016
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C73 H70 N4 O Zn'
_chemical_formula_sum            'C73 H70 N4 O Zn'
_chemical_formula_weight         1084.76
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                94.685(6)
_cell_angle_beta                 105.074(4)
_cell_angle_gamma                96.671(4)
_cell_formula_units_Z            2
_cell_length_a                   11.873(5)
_cell_length_b                   13.492(5)
_cell_length_c                   18.850(7)
_cell_measurement_reflns_used    8027
_cell_measurement_temperature    273
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      3.02
_cell_volume                     2876.2(19)
_computing_cell_refinement       DTREK
_computing_data_collection       DTREK
_computing_data_reduction        DTREK
_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      273
_diffrn_detector_area_resol_mean 29.257
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21481
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.477
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1148.00
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.880
_refine_diff_density_min         -0.980
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     702
_refine_ls_number_reflns         11373
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1150P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2030
_reflns_number_gt                7913
_reflns_number_total             11373
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja6b02128_si_003.cif
_cod_data_source_block           2a-MeOH
_cod_original_cell_volume        2876.1(17)
_cod_database_code               4130307