Tuning of the Emission Efficiency and HOMO-LUMO Band Gap for Ester-Functionalized {Al(salophen)(H2O)2}+ Blue Luminophors
Virginie Béreau; Carine Duhayon; Alix Sournia-Saquet; Jean-Pascal Sutter; Inorganic Chemistry 51 (2012) 1309–1318; doi:10.1021/ic201208c

data_4328107
_publ_contact_author_address
;Laboratoire de Chimie de Coordination du CNRS
205 route de Narbonne
31077 Toulouse (France)
;
_publ_contact_author_email       sutter@lcc-toulouse.fr
_publ_contact_author_name        'J.-P. Sutter'
_publ_section_title
;
 Tuning of the Emission Efficiency and HOMO-LUMO Band Gap for
 Ester-Functionalized {Al(salophen)(H2O)2}+ Blue Luminophors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1309
_journal_page_last               1318
_journal_paper_doi               10.1021/ic201208c
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C34 H26 Al N2 O8, N O3, C H4 O, 2(H2 O)'
_chemical_formula_sum            'C35 H34 Al N3 O14'
_chemical_formula_weight         747.65
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             11-03-21
_audit_creation_method           CRYSTALS_ver_14.09
_cell_angle_alpha                90
_cell_angle_beta                 114.5793(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.27185(19)
_cell_length_b                   15.36276(12)
_cell_length_c                   15.2615(2)
_cell_measurement_reflns_used    19038
_cell_measurement_temperature    180
_cell_measurement_theta_max      61
_cell_measurement_theta_min      3
_cell_volume                     3469.38(8)
_computing_cell_refinement       'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26290
_diffrn_reflns_theta_full        60.093
_diffrn_reflns_theta_max         61.319
_diffrn_reflns_theta_min         4.148
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.171
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, acta cryst. (1995), a51, 33-38'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.11
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         4565
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.0002888
_refine_ls_shift/su_mean         0.0000190
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./2F 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0683
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0649
_reflns_limit_h_max              16
_reflns_limit_h_min              -18
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                4705
_reflns_number_total             5317
_reflns_threshold_expression     I>2.0\s(I)
_oxford_refine_ls_r_factor_ref   0.0654
_oxford_reflns_number_all        5289
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_oxford_structure_analysis_title 'exp_366 in P2(1)/c'
_cod_data_source_file            ic201208c_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C35 H34 Al1 N3 O14'
_cod_database_code               4328107