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_4328108
_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        'Jean-Pascal 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 H24 Al N4 O12), 1.5(C2 H6 O), N O3 '
_chemical_formula_sum            'C37 H33 Al N5 O16.5'
_chemical_formula_weight         838.67
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_date             10-10-18
_audit_creation_method           CRYSTALS_ver_14.09
_cell_angle_alpha                87.450(2)
_cell_angle_beta                 84.788(2)
_cell_angle_gamma                62.541(3)
_cell_formula_units_Z            2
_cell_length_a                   11.7907(3)
_cell_length_b                   12.5569(3)
_cell_length_c                   14.0286(4)
_cell_measurement_reflns_used    11973
_cell_measurement_temperature    100
_cell_measurement_theta_max      62
_cell_measurement_theta_min      3
_cell_volume                     1835.38(10)
_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      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_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  0.018
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20456
_diffrn_reflns_theta_full        59.777
_diffrn_reflns_theta_max         61.626
_diffrn_reflns_theta_min         3.163
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.248
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.70
_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    1.517
_exptl_crystal_description       block
_exptl_crystal_F_000             867
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.76
_refine_diff_density_min         -1.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.2590
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         4614
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.0021246
_refine_ls_shift/su_mean         0.0000517
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 6.87 -3.69 3.96 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0434
_refine_ls_wR_factor_gt          0.0417
_refine_ls_wR_factor_ref         0.0413
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                4833
_reflns_number_total             5633
_reflns_threshold_expression     I>2.0\s(I)
_oxford_refine_ls_r_factor_ref   0.0465
_oxford_reflns_number_all        5601
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_oxford_structure_analysis_title 'exp_316 in P-1'
_cod_data_source_file            ic201208c_si_003.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C37 H33 Al1 N5 O16.50'
_cod_database_code               4328108