Fluorescent azadipyrrinato zinc(ii) complex: hybridisation with a dipyrrinato ligand.
Sakamoto, Ryota; Kusaka, Shinpei; Kitagawa, Yasutaka; Kishida, Masa-Aki; Hayashi, Mikihiro; Takara, Yusuke; Tsuchiya, Mizuho; Kakinuma, Junko; Takeda, Takuma; Hirata, Keisuke; Ogino, Tomoya; Kawahara, Keisuke; Yagi, Toshiki; Ikehira, Shu; Nakamura, Tomoya; Isomura, Mayuko; Toyama, Mikoto; Ichikawa, Saki; Okumura, Mitsutaka; Nishihara, Hiroshi; Dalton transactions (Cambridge, England : 2003) 41 (2012) 14035–14037; doi:10.1039/c2dt32039h

data_7020595
_publ_section_title
;
 Fluorescent azadipyrrinato zinc(ii) complex: hybridisation with a
 dipyrrinato ligand.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14035
_journal_page_last               14037
_journal_paper_doi               10.1039/c2dt32039h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C72 H60 N6 O8 Zn'
_chemical_formula_sum            'C72 H60 N6 O8 Zn'
_chemical_formula_weight         1202.68
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.7316(15)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   21.652(3)
_cell_length_b                   11.8115(16)
_cell_length_c                   22.608(3)
_cell_measurement_reflns_used    13309
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.02
_cell_volume                     5769.6(14)
_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 7.111
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0425
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            45016
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.944
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2512.00
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.550
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     784
_refine_ls_number_reflns         13099
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0657P)^2^+5.5957P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1531
_reflns_number_gt                9863
_reflns_number_total             13099
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2dt32039h.txt
_cod_data_source_block           1-Zn-1
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7020595