#------------------------------------------------------------------------------
#$Date: 2017-10-13 02:32:00 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/50/51/1505130.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_1505130
loop_
_publ_author_name
'Qin, Anjun'
'Lam, Jacky W. Y.'
'Dong, Hongchen'
'Lu, Weixin'
'Jim, Cathy K. W.'
'Dong, Yongqiang'
'Häussler, Matthias'
'Sung, Herman H. Y.'
'Williams, Ian D.'
'Wong, George K. L.'
'Tang, Ben Zhong'
_publ_section_title
;
 Metal-Free, Regioselective Diyne Polycyclotrimerization: 
 Synthesis, Photoluminescence, Solvatochromism, and Two-Photon Absorption
 of a Triphenylamine-Containing Hyperbranched Poly(aroylarylene)
;
_journal_issue                   14
_journal_name_full               Macromolecules
_journal_page_first              4879
_journal_paper_doi               10.1021/ma070200w
_journal_volume                  40
_journal_year                    2007
_chemical_formula_sum            'C24 H15 N O2'
_chemical_formula_weight         349.37
_chemical_name_systematic
; 
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.573(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3535(8)
_cell_length_b                   10.2064(8)
_cell_length_c                   17.3231(14)
_cell_measurement_reflns_used    3186
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.35
_cell_measurement_theta_min      2.35
_cell_volume                     1824.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.988
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11708
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0567P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                2635
_reflns_number_total             3542
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma070200wsi20070427_063424.cif
_cod_data_source_block           tang60
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1505130
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
N1 N 0.46042(11) 0.17465(10) 0.19920(6) 0.0244(3) Uani 1 1 d .
O1 O 0.31564(10) 0.42529(9) -0.13667(5) 0.0305(3) Uani 1 1 d .
O2 O 0.66911(9) 0.50555(9) 0.49848(6) 0.0306(3) Uani 1 1 d .
C1 C 0.42300(13) 0.24951(13) 0.13323(8) 0.0221(3) Uani 1 1 d .
C2 C 0.37123(13) 0.37556(13) 0.13882(8) 0.0248(3) Uani 1 1 d .
H2A H 0.3602 0.4119 0.1883 0.030 Uiso 1 1 calc R
C3 C 0.33620(13) 0.44714(13) 0.07326(8) 0.0244(3) Uani 1 1 d .
H3A H 0.3037 0.5335 0.0782 0.029 Uiso 1 1 calc R
C4 C 0.34763(12) 0.39496(12) -0.00050(8) 0.0222(3) Uani 1 1 d .
C5 C 0.39634(13) 0.26836(13) -0.00579(8) 0.0232(3) Uani 1 1 d .
H5A H 0.4033 0.2305 -0.0554 0.028 Uiso 1 1 calc R
C6 C 0.43447(13) 0.19723(13) 0.05942(8) 0.0234(3) Uani 1 1 d .
H6A H 0.4690 0.1117 0.0543 0.028 Uiso 1 1 calc R
C7 C 0.31097(12) 0.47069(13) -0.07158(8) 0.0236(3) Uani 1 1 d .
C8 C 0.26946(13) 0.60537(14) -0.06200(8) 0.0265(3) Uani 1 1 d .
C9 C 0.23951(14) 0.71637(14) -0.05435(9) 0.0322(4) Uani 1 1 d .
H9 H 0.2155 0.8054 -0.0482 0.039 Uiso 1 1 calc R
C11 C 0.49994(12) 0.23166(13) 0.27134(8) 0.0219(3) Uani 1 1 d .
C12 C 0.56847(13) 0.34974(13) 0.27656(8) 0.0242(3) Uani 1 1 d .
H12A H 0.5894 0.3936 0.2308 0.029 Uiso 1 1 calc R
C13 C 0.60557(13) 0.40246(13) 0.34797(8) 0.0239(3) Uani 1 1 d .
H13A H 0.6506 0.4836 0.3511 0.029 Uiso 1 1 calc R
C14 C 0.57801(12) 0.33851(13) 0.41593(8) 0.0218(3) Uani 1 1 d .
C15 C 0.51252(12) 0.21935(12) 0.41050(8) 0.0222(3) Uani 1 1 d .
H15A H 0.4947 0.1739 0.4563 0.027 Uiso 1 1 calc R
C16 C 0.47333(13) 0.16691(13) 0.33926(8) 0.0229(3) Uani 1 1 d .
H16A H 0.4278 0.0860 0.3363 0.027 Uiso 1 1 calc R
C17 C 0.61814(13) 0.39769(13) 0.49129(8) 0.0232(3) Uani 1 1 d .
C18 C 0.59379(13) 0.32280(13) 0.56020(8) 0.0260(3) Uani 1 1 d .
C19 C 0.57556(15) 0.26270(15) 0.61650(9) 0.0344(4) Uani 1 1 d .
H19 H 0.5609 0.2143 0.6618 0.041 Uiso 1 1 calc R
C21 C 0.45850(13) 0.03431(13) 0.19462(7) 0.0228(3) Uani 1 1 d .
C22 C 0.56873(13) -0.03643(13) 0.21880(8) 0.0238(3) Uani 1 1 d .
H22A H 0.6449 0.0079 0.2387 0.029 Uiso 1 1 calc R
C23 C 0.56763(14) -0.17162(13) 0.21386(8) 0.0269(3) Uani 1 1 d .
H23A H 0.6431 -0.2202 0.2304 0.032 Uiso 1 1 calc R
C24 C 0.45611(14) -0.23667(14) 0.18469(8) 0.0281(3) Uani 1 1 d .
H24A H 0.4553 -0.3296 0.1811 0.034 Uiso 1 1 calc R
C25 C 0.34677(14) -0.16568(13) 0.16099(8) 0.0282(3) Uani 1 1 d .
H25A H 0.2707 -0.2101 0.1410 0.034 Uiso 1 1 calc R
C26 C 0.34675(13) -0.03020(13) 0.16607(8) 0.0256(3) Uani 1 1 d .
H26A H 0.2708 0.0181 0.1501 0.031 Uiso 1 1 calc R
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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C1 N1 C11 122.62(11)
C1 N1 C21 119.80(11)
C11 N1 C21 117.57(11)
C6 C1 C2 118.32(12)
C6 C1 N1 119.90(12)
C2 C1 N1 121.76(12)
C3 C2 C1 120.57(13)
C2 C3 C4 121.11(13)
C5 C4 C3 118.11(13)
C5 C4 C7 120.05(12)
C3 C4 C7 121.84(12)
C6 C5 C4 121.19(13)
C5 C6 C1 120.67(12)
O1 C7 C8 119.81(13)
O1 C7 C4 122.92(12)
C8 C7 C4 117.27(12)
C9 C8 C7 177.95(15)
C16 C11 C12 119.14(12)
C16 C11 N1 119.28(12)
C12 C11 N1 121.55(12)
C13 C12 C11 119.96(12)
C12 C13 C14 120.98(12)
C15 C14 C13 118.88(12)
C15 C14 C17 121.42(12)
C13 C14 C17 119.70(12)
C16 C15 C14 120.51(12)
C15 C16 C11 120.51(13)
O2 C17 C18 119.38(12)
O2 C17 C14 123.38(12)
C18 C17 C14 117.24(12)
C19 C18 C17 179.13(16)
C22 C21 C26 120.22(13)
C22 C21 N1 119.72(12)
C26 C21 N1 120.06(12)
C23 C22 C21 119.90(13)
C22 C23 C24 120.08(13)
C25 C24 C23 119.69(13)
C24 C25 C26 120.65(13)
C25 C26 C21 119.46(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C1 1.4032(17)
N1 C11 1.4094(17)
N1 C21 1.4346(17)
O1 C7 1.2235(16)
O2 C17 1.2228(15)
C1 C6 1.3993(19)
C1 C2 1.4000(19)
C2 C3 1.3745(19)
C3 C4 1.3979(18)
C4 C5 1.3927(18)
C4 C7 1.4776(19)
C5 C6 1.3740(19)
C7 C8 1.4537(19)
C8 C9 1.1848(19)
C11 C16 1.3960(18)
C11 C12 1.3978(18)
C12 C13 1.3753(18)
C13 C14 1.3952(18)
C14 C15 1.3919(18)
C14 C17 1.4681(18)
C15 C16 1.3763(18)
C17 C18 1.4564(19)
C18 C19 1.180(2)
C21 C22 1.3867(18)
C21 C26 1.3877(18)
C22 C23 1.3825(19)
C23 C24 1.392(2)
C24 C25 1.379(2)
C25 C26 1.3856(19)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C11 N1 C1 C6 154.54(12)
C21 N1 C1 C6 -25.82(18)
C11 N1 C1 C2 -26.87(19)
C21 N1 C1 C2 152.77(12)
C6 C1 C2 C3 -1.8(2)
N1 C1 C2 C3 179.55(12)
C1 C2 C3 C4 1.9(2)
C2 C3 C4 C5 -0.37(19)
C2 C3 C4 C7 -179.74(12)
C3 C4 C5 C6 -1.19(19)
C7 C4 C5 C6 178.19(12)
C4 C5 C6 C1 1.2(2)
C2 C1 C6 C5 0.30(19)
N1 C1 C6 C5 178.94(12)
C5 C4 C7 O1 3.4(2)
C3 C4 C7 O1 -177.21(12)
C5 C4 C7 C8 -175.77(11)
C3 C4 C7 C8 3.59(19)
O1 C7 C8 C9 -87(4)
C4 C7 C8 C9 92(4)
C1 N1 C11 C16 147.60(12)
C21 N1 C11 C16 -32.05(17)
C1 N1 C11 C12 -34.26(19)
C21 N1 C11 C12 146.10(12)
C16 C11 C12 C13 -1.80(19)
N1 C11 C12 C13 -179.95(12)
C11 C12 C13 C14 1.2(2)
C12 C13 C14 C15 0.33(19)
C12 C13 C14 C17 -179.60(12)
C13 C14 C15 C16 -1.31(19)
C17 C14 C15 C16 178.62(12)
C14 C15 C16 C11 0.74(19)
C12 C11 C16 C15 0.83(19)
N1 C11 C16 C15 179.02(12)
C15 C14 C17 O2 -175.65(12)
C13 C14 C17 O2 4.3(2)
C15 C14 C17 C18 3.71(18)
C13 C14 C17 C18 -176.36(11)
O2 C17 C18 C19 -37(11)
C14 C17 C18 C19 144(11)
C1 N1 C21 C22 126.68(13)
C11 N1 C21 C22 -53.67(16)
C1 N1 C21 C26 -53.29(17)
C11 N1 C21 C26 126.37(13)
C26 C21 C22 C23 0.52(19)
N1 C21 C22 C23 -179.44(11)
C21 C22 C23 C24 0.00(19)
C22 C23 C24 C25 -0.2(2)
C23 C24 C25 C26 -0.1(2)
C24 C25 C26 C21 0.6(2)
C22 C21 C26 C25 -0.83(19)
N1 C21 C26 C25 179.13(11)
loop_
_cod_related_entry_id
_cod_related_entry_code
_cod_related_entry_database
1 30651559 ChemSpider
