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#$Date: 2022-09-14 21:06:50 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/04/4000445.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_4000445
loop_
_publ_author_name
'Tsai, Mu-Lin'
'Liu, Ching-Yang'
'Wang, Ya-Yun'
'Chen, Jao-yu'
'Chou, Teh-Chang'
'Lin, Hsiu-Mei'
'Tsai, Sheng-Heng'
'Chow, Tahsin J.'
_publ_section_title
;
 Preparation and Luminescence Properties of Polymers Containing Dialkoxyacenes
;
_journal_coden_ASTM              CMATEX
_journal_issue                   17
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3373
_journal_page_last               3380
_journal_paper_doi               10.1021/cm049431x
_journal_volume                  16
_journal_year                    2004
_chemical_formula_moiety         'C21 H18 O2'
_chemical_formula_sum            'C21 H18 O2'
_chemical_formula_weight         302.35
_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                85.567(17)
_cell_angle_beta                 87.28(2)
_cell_angle_gamma                73.885(19)
_cell_formula_units_Z            4
_cell_length_a                   10.719(3)
_cell_length_b                   11.444(2)
_cell_length_c                   13.315(3)
_cell_measurement_temperature    293(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     1563.9(6)
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius TurboCAD4'
_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      0.061076
_diffrn_orient_matrix_UB_12      -0.067692
_diffrn_orient_matrix_UB_13      0.03999
_diffrn_orient_matrix_UB_21      -0.026221
_diffrn_orient_matrix_UB_22      -0.061034
_diffrn_orient_matrix_UB_23      -0.038
_diffrn_orient_matrix_UB_31      0.070846
_diffrn_orient_matrix_UB_32      0.001391
_diffrn_orient_matrix_UB_33      -0.051335
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.1085
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5749
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.53
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9759
_exptl_absorpt_correction_T_min  0.9011
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.1896
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.287
_refine_ls_shift/su_mean         0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0834P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.2011
_reflns_number_gt                2058
_reflns_number_total             5491
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               4000445
_exptl_absorpt_factor_mur        0.023
_exptl_absorpt_correction_t_ave  0.9371
_diffrn_standards_decay_corr_max 1.075
_diffrn_standards_decay_corr_min 0.975
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 0.4000(5) 0.8740(4) 0.4332(4) 0.0728(14) Uani 1 1 d . . .
H1A H 0.4702 0.9068 0.4336 0.087 Uiso 1 1 calc R . .
C2 C 0.3523(5) 0.8228(4) 0.5115(4) 0.0716(14) Uani 1 1 d . . .
H2A H 0.3834 0.8114 0.5766 0.086 Uiso 1 1 calc R . .
C3 C 0.2369(4) 0.7855(4) 0.4767(3) 0.0635(12) Uani 1 1 d . . .
H3A H 0.1739 0.7714 0.5287 0.076 Uiso 1 1 calc R . .
C4 C 0.2972(4) 0.6814(4) 0.4086(3) 0.0503(11) Uani 1 1 d . . .
C5 C 0.3508(4) 0.7363(3) 0.3235(3) 0.0497(10) Uani 1 1 d . . .
C6 C 0.3221(4) 0.8709(4) 0.3421(3) 0.0613(12) Uani 1 1 d . . .
H6A H 0.3287 0.9269 0.2839 0.074 Uiso 1 1 calc R . .
C7 C 0.1870(4) 0.8889(4) 0.3949(3) 0.0658(13) Uani 1 1 d . . .
H7A H 0.154 0.9682 0.4221 0.079 Uiso 1 1 calc R . .
H7B H 0.1231 0.8732 0.3525 0.079 Uiso 1 1 calc R . .
C8 C 0.3025(4) 0.5625(4) 0.4148(3) 0.0464(10) Uani 1 1 d . . .
C9 C 0.3622(3) 0.4880(3) 0.3338(3) 0.0436(10) Uani 1 1 d . . .
C10 C 0.3626(4) 0.3668(4) 0.3341(3) 0.0514(11) Uani 1 1 d . . .
H10A H 0.3246 0.332 0.3885 0.062 Uiso 1 1 calc R . .
C11 C 0.4189(4) 0.2957(4) 0.2542(3) 0.0512(11) Uani 1 1 d . . .
C12 C 0.4171(4) 0.1719(4) 0.2523(4) 0.0656(13) Uani 1 1 d . . .
H12A H 0.379 0.136 0.3059 0.079 Uiso 1 1 calc R . .
C13 C 0.4708(5) 0.1054(4) 0.1726(4) 0.0770(14) Uani 1 1 d . . .
H13A H 0.4689 0.0246 0.1727 0.092 Uiso 1 1 calc R . .
C14 C 0.5284(5) 0.1568(4) 0.0910(4) 0.0698(13) Uani 1 1 d . . .
H14A H 0.5626 0.1109 0.0364 0.084 Uiso 1 1 calc R . .
C15 C 0.5345(4) 0.2733(4) 0.0912(3) 0.0613(12) Uani 1 1 d . . .
H15A H 0.5763 0.3055 0.0377 0.074 Uiso 1 1 calc R . .
C16 C 0.4785(4) 0.3473(4) 0.1714(3) 0.0496(10) Uani 1 1 d . . .
C17 C 0.4760(4) 0.4709(4) 0.1718(3) 0.0510(11) Uani 1 1 d . . .
H17A H 0.5144 0.5058 0.1178 0.061 Uiso 1 1 calc R . .
C18 C 0.4181(4) 0.5424(3) 0.2499(3) 0.0434(10) Uani 1 1 d . . .
C19 C 0.4106(4) 0.6694(4) 0.2472(3) 0.0473(10) Uani 1 1 d . . .
C20 C 0.5845(4) 0.7424(4) 0.1787(3) 0.0717(14) Uani 1 1 d . . .
H20A H 0.6134 0.7783 0.1175 0.107 Uiso 1 1 calc R . .
H20B H 0.6468 0.6664 0.1969 0.107 Uiso 1 1 calc R . .
H20C H 0.576 0.7967 0.2316 0.107 Uiso 1 1 calc R . .
C21 C 0.3196(5) 0.4753(5) 0.5808(3) 0.0803(15) Uani 1 1 d . . .
H21A H 0.2728 0.4389 0.6316 0.12 Uiso 1 1 calc R . .
H21B H 0.3359 0.5462 0.6054 0.12 Uiso 1 1 calc R . .
H21C H 0.4007 0.4176 0.565 0.12 Uiso 1 1 calc R . .
C31A C 1.178(3) 0.7639(18) 0.7627(16) 0.062(5) Uani 0.5 1 d P . .
C31B C 1.050(3) 0.655(3) 0.747(2) 0.126(12) Uani 0.5 1 d P . .
C32A C 1.0751(19) 0.861(3) 0.7441(18) 0.067(6) Uani 0.5 1 d P . .
C32B C 0.963(3) 0.721(4) 0.736(2) 0.121(12) Uani 0.5 1 d P . .
C33 C 0.9637(6) 0.8282(6) 0.7766(4) 0.0824(17) Uani 1 1 d . . .
C34 C 0.9658(4) 0.8022(4) 0.8909(3) 0.0594(12) Uani 1 1 d . . .
C35 C 1.0750(4) 0.6998(4) 0.9112(3) 0.0625(12) Uani 1 1 d . . .
C36 C 1.1429(6) 0.6683(6) 0.8088(4) 0.0848(17) Uani 1 1 d . . .
C37A C 1.130(3) 0.817(2) 0.763(2) 0.085(12) Uani 0.5 1 d P . .
C37B C 1.006(5) 0.672(4) 0.754(2) 0.116(18) Uani 0.5 1 d P . .
C38 C 0.8878(4) 0.8602(4) 0.9649(3) 0.0539(11) Uani 1 1 d . . .
C39 C 0.9125(4) 0.8149(3) 1.0690(3) 0.0481(10) Uani 1 1 d . . .
C40 C 0.8369(4) 0.8705(4) 1.1475(3) 0.0539(11) Uani 1 1 d . . .
H40A H 0.7697 0.9407 1.1339 0.065 Uiso 1 1 calc R . .
C41 C 0.8587(4) 0.8240(4) 1.2471(3) 0.0542(11) Uani 1 1 d . . .
C42 C 0.7815(5) 0.8805(5) 1.3292(4) 0.0711(13) Uani 1 1 d . . .
H42A H 0.716 0.9524 1.3175 0.085 Uiso 1 1 calc R . .
C43 C 0.8032(6) 0.8300(6) 1.4247(4) 0.0865(16) Uani 1 1 d . . .
H43A H 0.7522 0.8681 1.4776 0.104 Uiso 1 1 calc R . .
C44 C 0.9011(6) 0.7215(6) 1.4449(4) 0.0826(16) Uani 1 1 d . . .
H44A H 0.913 0.6878 1.5108 0.099 Uiso 1 1 calc R . .
C45 C 0.9783(5) 0.6655(5) 1.3696(3) 0.0697(14) Uani 1 1 d . . .
H45A H 1.0433 0.594 1.384 0.084 Uiso 1 1 calc R . .
C46 C 0.9606(4) 0.7156(4) 1.2679(3) 0.0550(11) Uani 1 1 d . . .
C47 C 1.0405(4) 0.6626(4) 1.1879(3) 0.0573(12) Uani 1 1 d . . .
H47A H 1.1099 0.5944 1.2018 0.069 Uiso 1 1 calc R . .
C48 C 1.0199(4) 0.7078(4) 1.0894(3) 0.0513(10) Uani 1 1 d . . .
C49 C 1.1024(4) 0.6542(4) 1.0062(3) 0.0581(12) Uani 1 1 d . . .
C50 C 1.1971(5) 0.4428(4) 1.0156(4) 0.0975(19) Uani 1 1 d . . .
H50A H 1.2763 0.3824 1.0334 0.146 Uiso 1 1 calc R . .
H50B H 1.1794 0.4376 0.9464 0.146 Uiso 1 1 calc R . .
H50C H 1.1268 0.4286 1.0578 0.146 Uiso 1 1 calc R . .
C51 C 0.8201(4) 1.0711(4) 0.9277(4) 0.0749(14) Uani 1 1 d . . .
H51A H 0.7441 1.1377 0.915 0.112 Uiso 1 1 calc R . .
H51B H 0.8786 1.0647 0.8703 0.112 Uiso 1 1 calc R . .
H51C H 0.8623 1.0851 0.9858 0.112 Uiso 1 1 calc R . .
O1 O 0.4628(3) 0.7214(2) 0.1638(2) 0.0589(8) Uani 1 1 d . . .
O2 O 0.2454(3) 0.5092(3) 0.49344(19) 0.0586(8) Uani 1 1 d . . .
O3 O 1.2098(3) 0.5582(3) 1.0293(2) 0.0742(9) Uani 1 1 d . . .
O4 O 0.7832(3) 0.9609(2) 0.9456(2) 0.0609(8) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-1 -3 -5
-5 -6 -1
-5 -6 -2
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2021-10-23T06:30:00+03:00
'Updated bibliographic information.'
