Systematic color tuning of a family of luminescent azole-based organoboron compounds suitable for OLED applications.
Kiprof, Paul; Carlson, Jeffrey C.; Anderson, Derrick R.; Nemykin, Victor N.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 15120–15132; doi:10.1039/c3dt51853a

data_7023734
_publ_section_title
;
 Systematic color tuning of a family of luminescent azole-based
 organoboron compounds suitable for OLED applications.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15120
_journal_page_last               15132
_journal_paper_doi               10.1039/c3dt51853a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C29 H20 B1 N1 O2'
_chemical_formula_sum            'C29 H20 B N O2'
_chemical_formula_weight         425.29
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             13-01-18
_audit_creation_method           CRYSTALS_ver_14.40
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.122(2)
_cell_length_b                   16.401(3)
_cell_length_c                   21.944(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      18
_cell_measurement_theta_min      15
_cell_volume                     4362.8(13)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5571
_diffrn_reflns_theta_full        27.495
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         2.504
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.96
_refine_diff_density_min         -1.07
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0927
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4999
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2391
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.0001350
_refine_ls_shift/su_mean         0.0000285
_refine_ls_structure_factor_coef Fsqd
_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: 
 2.77 2.86 0.689 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1645
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.1645
_reflns_limit_h_max              15
_reflns_limit_h_min              0
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                1610
_reflns_number_total             5013
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.50
_oxford_diffrn_Wilson_scale      107.26
_oxford_refine_ls_r_factor_ref   0.2391
_oxford_refine_ls_scale          0.12974(6)
_oxford_reflns_number_all        4999
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'Pbca in Pbca'
_cod_data_source_file            c3dt51853a.txt
_cod_data_source_block           5
_cod_original_cell_volume        4362.8(15)
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        'C29 H20 B1 N1 O2'
_cod_database_code               7023734
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE C   (  18,X'S) H   (  14,X'S) 
RIDE C   (  17,X'S) H   (  13,X'S) 
RIDE C   (  16,X'S) H   (  12,X'S) 
RIDE C   (  15,X'S) H   (  11,X'S) 
RIDE C   (  29,X'S) H   (  20,X'S) 
RIDE C   (  22,X'S) H   (  15,X'S) 
RIDE C   (  24,X'S) H   (  16,X'S) 
RIDE C   (  25,X'S) H   (  17,X'S) 
RIDE C   (  26,X'S) H   (  18,X'S) 
RIDE C   (  27,X'S) H   (  19,X'S) 
RIDE C   (   2,X'S) H   (   1,X'S) 
RIDE C   (   3,X'S) H   (   2,X'S) 
RIDE C   (   4,X'S) H   (   3,X'S) 
RIDE C   (   5,X'S) H   (   4,X'S) 
RIDE C   (   6,X'S) H   (   5,X'S) 
RIDE C   (   8,X'S) H   (   6,X'S) 
RIDE C   (   9,X'S) H   (   7,X'S) 
RIDE C   (  10,X'S) H   (   8,X'S) 
RIDE C   (  11,X'S) H   (   9,X'S) 
RIDE C   (  12,X'S) H   (  10,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;