#------------------------------------------------------------------------------
#$Date: 2022-09-14 21:06:50 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/03/4000324.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4000324
loop_
_publ_author_name
'Chiu, Ching-Wen'
'Chow, Tahsin J.'
'Chuen, Chang-Hao'
'Lin, Hsiu-Mei'
'Tao, Yu-Tai'
_publ_section_title
;
 Bisindolylmaleimides as Red Electroluminescence Materials
;
_journal_coden_ASTM              CMATEX
_journal_issue                   23
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4527
_journal_page_last               4532
_journal_paper_doi               10.1021/cm0303890
_journal_volume                  15
_journal_year                    2003
_chemical_formula_moiety         'C25 H23 N3 O2'
_chemical_formula_sum            'C25 H23 N3 O2'
_chemical_formula_weight         397.46
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                82.65(3)
_cell_angle_beta                 88.36(3)
_cell_angle_gamma                74.72(2)
_cell_formula_units_Z            2
_cell_length_a                   8.344(3)
_cell_length_b                   10.043(3)
_cell_length_c                   12.731(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     1020.7(6)
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
  x-axis points to radiation source
  the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      -0.068785
_diffrn_orient_matrix_UB_12      0.09586
_diffrn_orient_matrix_UB_13      0.008525
_diffrn_orient_matrix_UB_21      0.045536
_diffrn_orient_matrix_UB_22      -0.009661
_diffrn_orient_matrix_UB_23      0.073198
_diffrn_orient_matrix_UB_31      0.092908
_diffrn_orient_matrix_UB_32      0.039239
_diffrn_orient_matrix_UB_33      -0.029011
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3850
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.61
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9538
_exptl_absorpt_correction_T_min  0.7194
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3579
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1140P)²+0.2902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1699
_refine_ls_wR_factor_ref         0.2097
_reflns_number_gt                2006
_reflns_number_total             3579
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               4000324
_exptl_absorpt_factor_mur        0.042
_exptl_absorpt_correction_t_ave  0.8087
_diffrn_standards_decay_corr_max 1.131
_diffrn_standards_decay_corr_min 0.951
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7165(5) -0.0242(4) 0.4515(3) 0.0454(9) Uani 1 1 d . . .
C2 C 0.7528(6) 0.0751(4) 0.5055(3) 0.0617(11) Uani 1 1 d . . .
H2A H 0.7988 0.0518 0.5732 0.074 Uiso 1 1 calc R . .
C3 C 0.7190(6) 0.2085(5) 0.4564(4) 0.0739(13) Uani 1 1 d . . .
H3A H 0.7427 0.2774 0.4908 0.089 Uiso 1 1 calc R . .
C4 C 0.6494(6) 0.2423(4) 0.3550(4) 0.0703(13) Uani 1 1 d . . .
H4A H 0.6295 0.3336 0.3226 0.084 Uiso 1 1 calc R . .
C5 C 0.6095(5) 0.1456(4) 0.3019(3) 0.0539(10) Uani 1 1 d . . .
H5A H 0.5616 0.1705 0.2348 0.065 Uiso 1 1 calc R . .
C6 C 0.6424(4) 0.0074(4) 0.3510(3) 0.0435(9) Uani 1 1 d . . .
C7 C 0.6266(4) -0.1203(3) 0.3196(3) 0.0396(8) Uani 1 1 d . . .
C8 C 0.6902(4) -0.2231(4) 0.4020(3) 0.0441(9) Uani 1 1 d . . .
C9 C 0.7001(6) -0.3733(4) 0.4129(3) 0.0589(11) Uani 1 1 d . . .
H9A H 0.7522 -0.4174 0.4792 0.088 Uiso 1 1 calc R . .
H9B H 0.7645 -0.4141 0.3558 0.088 Uiso 1 1 calc R . .
H9C H 0.5902 -0.3859 0.4107 0.088 Uiso 1 1 calc R . .
C10 C 0.8153(6) -0.2391(5) 0.5819(3) 0.0693(13) Uani 1 1 d . . .
H10A H 0.8208 -0.3361 0.5845 0.104 Uiso 1 1 calc R . .
H10B H 0.7477 -0.2016 0.6389 0.104 Uiso 1 1 calc R . .
H10C H 0.9252 -0.2279 0.5885 0.104 Uiso 1 1 calc R . .
C11 C 1.0540(4) -0.4650(4) 0.1780(3) 0.0415(8) Uani 1 1 d . . .
C12 C 1.2215(5) -0.4957(4) 0.2056(3) 0.0576(11) Uani 1 1 d . . .
H12A H 1.2946 -0.5809 0.1964 0.069 Uiso 1 1 calc R . .
C13 C 1.2725(5) -0.3966(5) 0.2460(4) 0.0653(12) Uani 1 1 d . . .
H13A H 1.3836 -0.4148 0.2654 0.078 Uiso 1 1 calc R . .
C14 C 1.1664(5) -0.2677(5) 0.2600(3) 0.0601(11) Uani 1 1 d . . .
H14A H 1.2071 -0.2031 0.2897 0.072 Uiso 1 1 calc R . .
C15 C 1.0008(5) -0.2347(4) 0.2303(3) 0.0488(9) Uani 1 1 d . . .
H15A H 0.9308 -0.1472 0.2368 0.059 Uiso 1 1 calc R . .
C16 C 0.9419(4) -0.3349(3) 0.1907(2) 0.0390(8) Uani 1 1 d . . .
C17 C 0.7837(4) -0.3421(3) 0.1543(2) 0.0370(8) Uani 1 1 d . . .
C18 C 0.8049(4) -0.4723(3) 0.1231(2) 0.0385(8) Uani 1 1 d . . .
C19 C 0.6841(5) -0.5406(4) 0.0862(3) 0.0493(9) Uani 1 1 d . . .
H19A H 0.7413 -0.6321 0.0706 0.074 Uiso 1 1 calc R . .
H19B H 0.629 -0.4867 0.0235 0.074 Uiso 1 1 calc R . .
H19C H 0.6035 -0.5475 0.1406 0.074 Uiso 1 1 calc R . .
C20 C 1.0363(5) -0.6882(4) 0.1160(3) 0.0607(11) Uani 1 1 d . . .
H20A H 1.1531 -0.717 0.132 0.091 Uiso 1 1 calc R . .
H20B H 1.0196 -0.6941 0.0427 0.091 Uiso 1 1 calc R . .
H20C H 0.9809 -0.7478 0.1593 0.091 Uiso 1 1 calc R . .
C21 C 0.5658(4) -0.1391(3) 0.2186(3) 0.0367(8) Uani 1 1 d . . .
C22 C 0.4027(4) -0.0493(3) 0.1738(3) 0.0423(8) Uani 1 1 d . . .
C23 C 0.5134(4) -0.1999(3) 0.0567(3) 0.0389(8) Uani 1 1 d . . .
C24 C 0.6279(4) -0.2329(3) 0.1509(3) 0.0370(8) Uani 1 1 d . . .
C25 C 0.2315(5) -0.0388(4) 0.0129(3) 0.0586(11) Uani 1 1 d . . .
H25A H 0.2457 -0.084 -0.0501 0.088 Uiso 1 1 calc R . .
H25B H 0.2123 0.0597 -0.0064 0.088 Uiso 1 1 calc R . .
H25C H 0.1381 -0.0576 0.0519 0.088 Uiso 1 1 calc R . .
N1 N 0.7424(4) -0.1652(3) 0.4809(2) 0.0502(8) Uani 1 1 d . . .
N2 N 0.3808(3) -0.0911(3) 0.0782(2) 0.0448(7) Uani 1 1 d . . .
N3 N 0.9687(4) -0.5453(3) 0.1376(2) 0.0425(7) Uani 1 1 d . . .
O2 O 0.5304(3) -0.2513(3) -0.02425(19) 0.0535(7) Uani 1 1 d . . .
O1 O 0.3039(3) 0.0403(3) 0.2142(2) 0.0582(7) Uani 1 1 d . . .
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 3 3
2 2 4
3 0 3
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2021-10-23T05:30:00+03:00
'Updated bibliographic information.'
