Synthesis, Structures, Photoluminescent Behaviors, and DFT Studies of Novel Aluminum Complexes Containing Phenoxybenzotriazole Derivatives
Lee, Junseong; Kim, So Han; Lee, Kang Mun; Hwang, Kyu Young; Kim, Hyoseok; Huh, Jung Oh; Kim, Da Jung; Lee, Yoon Sup; Do, Youngkyu; Kim, Youngjo; Organometallics 29 (2010) 347–; doi:10.1021/om9007423

data_4063432
_publ_section_title
;
 Synthesis, Structures, Photoluminescent Behaviors, and DFT Studies of
 Novel Aluminum Complexes Containing Phenoxybenzotriazole Derivatives
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              347
_journal_paper_doi               10.1021/om9007423
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C40 H38 Al Cl2 N6 O3'
_chemical_formula_weight         748.64
_chemical_name_systematic        ?
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2008-06-21 # Formateed by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 114.863(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6237(17)
_cell_length_b                   20.907(2)
_cell_length_c                   15.0343(18)
_cell_measurement_reflns_used    671
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.79
_cell_measurement_theta_min      2.45
_cell_volume                     4455.7(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.2188
_diffrn_reflns_av_sigmaI/netI    0.2195
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            24443
_diffrn_reflns_theta_full        20.22
_diffrn_reflns_theta_max         20.22
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1564
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         4263
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1962
_refine_ls_R_factor_gt           0.0844
_refine_ls_shift/su_max          0.437
_refine_ls_shift/su_mean         0.065
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0627P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1678
_refine_ls_wR_factor_ref         0.1977
_reflns_number_gt                1722
_reflns_number_total             4263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9007423_si_002.cif
_cod_data_source_block           complex_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 
;
_cod_original_cell_volume        4455.8(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4063432