Light-emitting charge transfer species promoted by metal ion coordinationElectronic Supplementary Information (ESI) available: synthesis of ligands I and II; experimental details for spectrophotometric, spectrofluorimetric and NMR determinations; additional figures (Fig. S1 and Fig. S2). See http://www.rsc.org/suppdata/cc/b3/b309148a/
Boiocchi, Massimo; Colucci, Guido; Licchelli, Maurizio; Monzani, Enrico; Sacchi, Donatella; Chemical Communications  (2003) 2906–; doi:10.1039/b309148a

data_7113807
_publ_section_title
;
 Light-emitting charge transfer species promoted by metal ion
 coordinationElectronic Supplementary Information (ESI) available:
 synthesis of ligands I and II; experimental details for
 spectrophotometric, spectrofluorimetric and NMR determinations;
 additional figures (Fig. S1 and Fig. S2). See
 http://www.rsc.org/suppdata/cc/b3/b309148a/
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2906
_journal_paper_doi               10.1039/b309148a
_journal_year                    2003
_chemical_formula_moiety         'C51 H45 N5 O Zn, 2(C F3 O3 S)'
_chemical_formula_sum            'C53 H45 F6 N5 O7 S2 Zn'
_chemical_formula_weight         1107.47
_chemical_name_common
;
(Naphthalen-1-ylmethyl-(1-(6-(1-(naphthalen-1-ylmethylimino)-
ethyl) -pyridin-2-yl)-ethylidene)-amine)(1-(6-(1-(Naphthalen-1-
ylmethylimino) -ethyl)-pyridin-2-yl)-
ethanone)zinc(ii)trifluoromethanesulfonate
;
_chemical_name_systematic
;
(Naphthalen-1-ylmethyl-(1-{6-[1-(naphthalen-1-ylmethylimino)-ethyl]
-pyridin-2-yl}-ethylidene)-amine)(1-{6-[1-(Naphthalen-1-ylmethylimino)
-ethyl]-pyridin-2-yl}-ethanone)zinc(II)trifluoromethanesulfonate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.554(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8076(17)
_cell_length_b                   19.059(2)
_cell_length_c                   17.956(2)
_cell_measurement_reflns_used    3348
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10
_cell_measurement_theta_min      2
_cell_volume                     5065.4(10)
_computing_cell_refinement       'SAINT (Bruker-Axs Inc.)'
_computing_data_collection       'SMART (Bruker-Axs Inc.)'
_computing_data_reduction        'SAINT (Bruker-Axs Inc.)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farruggia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker-Axs Smart-Apex CCD'
_diffrn_measurement_method       'omega scan'
_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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0906
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26666
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.164(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         12006
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.1115P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1738
_refine_ls_wR_factor_ref         0.2166
_reflns_number_gt                6100
_reflns_number_total             12008
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b309148a.txt
_cod_data_source_block           guidom
_cod_database_code               7113807