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_7023735
_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 O1 S1'
_chemical_formula_sum            'C29 H20 B N O S'
_chemical_formula_weight         441.36
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 92.27(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1950(16)
_cell_length_b                   19.533(4)
_cell_length_c                   17.981(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     2876.0(10)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.056
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6613
_diffrn_reflns_theta_full        27.539
_diffrn_reflns_theta_max         27.539
_diffrn_reflns_theta_min         2.692
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 150
_diffrn_standards_number         25
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.019
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.87
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         6590
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.0002211
_refine_ls_shift/su_mean         0.0000205
_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: 
 2.31 2.97 0.795 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1964
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1964
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                2650
_reflns_number_total             6613
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.63
_oxford_diffrn_Wilson_scale      87.71
_oxford_refine_ls_r_factor_ref   0.1236
_oxford_refine_ls_scale          0.11858(6)
_oxford_reflns_number_all        6590
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'P21n in P2(1)/n'
_cod_data_source_file            c3dt51853a.txt
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C29 H20 B1 N1 O1 S1'
_cod_database_code               7023735
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE C   (  18,X'S) H   (  61,X'S) 
RIDE C   (  17,X'S) H   (  71,X'S) 
RIDE C   (  16,X'S) H   (  81,X'S) 
RIDE C   (  15,X'S) H   (  91,X'S) 
RIDE C   (  29,X'S) H   ( 141,X'S) 
RIDE C   (  22,X'S) H   ( 171,X'S) 
RIDE C   (  24,X'S) H   ( 181,X'S) 
RIDE C   (  25,X'S) H   ( 191,X'S) 
RIDE C   (  26,X'S) H   ( 201,X'S) 
RIDE C   (  27,X'S) H   ( 211,X'S) 
RIDE C   (   2,X'S) H   ( 231,X'S) 
RIDE C   (   3,X'S) H   ( 241,X'S) 
RIDE C   (   4,X'S) H   ( 251,X'S) 
RIDE C   (   5,X'S) H   ( 261,X'S) 
RIDE C   (   6,X'S) H   ( 271,X'S) 
RIDE C   (  12,X'S) H   ( 291,X'S) 
RIDE C   (  11,X'S) H   ( 301,X'S) 
RIDE C   (  10,X'S) H   ( 311,X'S) 
RIDE C   (   9,X'S) H   ( 321,X'S) 
RIDE C   (   8,X'S) H   ( 331,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                                                                             
;