#------------------------------------------------------------------------------
#$Date: 2017-10-13 02:32:00 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/50/51/1505131.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_1505131
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            'C21 H15 N O'
_chemical_formula_weight         297.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 95.448(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3215(15)
_cell_length_b                   10.6382(11)
_cell_length_c                   9.4347(9)
_cell_measurement_reflns_used    2555
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.76
_cell_measurement_theta_min      2.33
_cell_volume                     1530.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.958
_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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8952
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0357
_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)+(0.0510P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                2493
_reflns_number_total             3197
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma070200wsi20070427_063443.cif
_cod_data_source_block           tang59
_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)/c
_cod_database_code               1505131
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
O1 O 0.35093(5) 0.57972(8) 0.06947(9) 0.0296(2) Uani 1 1 d .
N1 N 0.75943(6) 0.63299(8) 0.28386(11) 0.0239(2) Uani 1 1 d .
C1 C 0.67176(7) 0.64154(10) 0.22705(12) 0.0213(2) Uani 1 1 d .
C2 C 0.61029(7) 0.55009(11) 0.25921(12) 0.0233(3) Uani 1 1 d .
H2A H 0.6279 0.4827 0.3215 0.028 Uiso 1 1 calc R
C3 C 0.52474(7) 0.55808(11) 0.20069(12) 0.0240(3) Uani 1 1 d .
H3A H 0.4841 0.4949 0.2219 0.029 Uiso 1 1 calc R
C4 C 0.49639(7) 0.65715(10) 0.11075(11) 0.0218(2) Uani 1 1 d .
C5 C 0.55726(7) 0.74868(10) 0.07968(12) 0.0228(3) Uani 1 1 d .
H5A H 0.5390 0.8169 0.0190 0.027 Uiso 1 1 calc R
C6 C 0.64381(7) 0.74090(10) 0.13643(12) 0.0235(3) Uani 1 1 d .
H6A H 0.6845 0.8034 0.1137 0.028 Uiso 1 1 calc R
C7 C 0.40423(7) 0.66238(11) 0.05064(11) 0.0236(3) Uani 1 1 d .
C8 C 0.37616(7) 0.77274(11) -0.03427(12) 0.0249(3) Uani 1 1 d .
C9 C 0.35067(8) 0.86080(12) -0.10349(13) 0.0297(3) Uani 1 1 d .
H9 H 0.3303 0.9313 -0.1589 0.036 Uiso 1 1 calc R
C11 C 0.81272(7) 0.74324(10) 0.30370(12) 0.0207(2) Uani 1 1 d .
C12 C 0.78205(7) 0.84955(10) 0.36810(12) 0.0229(3) Uani 1 1 d .
H12A H 0.7238 0.8516 0.3948 0.027 Uiso 1 1 calc R
C13 C 0.83647(7) 0.95288(11) 0.39344(12) 0.0243(3) Uani 1 1 d .
H13A H 0.8152 1.0258 0.4370 0.029 Uiso 1 1 calc R
C14 C 0.92152(7) 0.95035(11) 0.35574(12) 0.0246(3) Uani 1 1 d .
H14A H 0.9589 1.0208 0.3749 0.030 Uiso 1 1 calc R
C15 C 0.95203(7) 0.84490(11) 0.29007(12) 0.0259(3) Uani 1 1 d .
H15A H 1.0103 0.8433 0.2634 0.031 Uiso 1 1 calc R
C16 C 0.89768(7) 0.74139(11) 0.26310(12) 0.0245(3) Uani 1 1 d .
H16A H 0.9185 0.6695 0.2170 0.029 Uiso 1 1 calc R
C21 C 0.79677(7) 0.51729(10) 0.33658(12) 0.0212(2) Uani 1 1 d .
C22 C 0.84905(7) 0.51625(11) 0.46599(12) 0.0245(3) Uani 1 1 d .
H22A H 0.8584 0.5916 0.5193 0.029 Uiso 1 1 calc R
C23 C 0.88739(8) 0.40489(10) 0.51649(13) 0.0253(3) Uani 1 1 d .
H23A H 0.9245 0.4049 0.6031 0.030 Uiso 1 1 calc R
C24 C 0.87209(7) 0.29375(10) 0.44198(12) 0.0237(3) Uani 1 1 d .
H24A H 0.8974 0.2174 0.4783 0.028 Uiso 1 1 calc R
C25 C 0.81951(7) 0.29466(10) 0.31379(12) 0.0223(2) Uani 1 1 d .
H25A H 0.8084 0.2184 0.2628 0.027 Uiso 1 1 calc R
C26 C 0.78303(7) 0.40630(10) 0.25959(12) 0.0212(2) Uani 1 1 d .
H26A H 0.7488 0.4069 0.1702 0.025 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 C21 121.84(9)
C1 N1 C11 120.75(9)
C21 N1 C11 117.16(9)
C6 C1 N1 120.59(10)
C6 C1 C2 118.77(11)
N1 C1 C2 120.64(10)
C3 C2 C1 120.16(11)
C2 C3 C4 121.34(10)
C3 C4 C5 118.54(11)
C3 C4 C7 119.62(10)
C5 C4 C7 121.83(10)
C6 C5 C4 120.70(10)
C5 C6 C1 120.47(10)
O1 C7 C8 119.36(10)
O1 C7 C4 123.07(11)
C8 C7 C4 117.56(10)
C9 C8 C7 177.86(12)
C12 C11 C16 119.80(10)
C12 C11 N1 120.84(10)
C16 C11 N1 119.30(10)
C13 C12 C11 119.91(10)
C14 C13 C12 120.40(11)
C13 C14 C15 119.82(11)
C14 C15 C16 120.15(11)
C15 C16 C11 119.90(11)
C26 C21 C22 119.72(10)
C26 C21 N1 120.94(10)
C22 C21 N1 119.33(10)
C23 C22 C21 119.78(10)
C24 C23 C22 120.64(11)
C23 C24 C25 119.53(11)
C24 C25 C26 120.44(10)
C25 C26 C21 119.83(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C7 1.2245(13)
N1 C1 1.4010(14)
N1 C21 1.4268(13)
N1 C11 1.4313(14)
C1 C6 1.4008(15)
C1 C2 1.4071(15)
C2 C3 1.3758(16)
C3 C4 1.3962(16)
C4 C5 1.3984(15)
C4 C7 1.4719(16)
C5 C6 1.3847(15)
C7 C8 1.4628(16)
C8 C9 1.1867(17)
C11 C12 1.3869(15)
C11 C16 1.3914(15)
C12 C13 1.3866(16)
C13 C14 1.3833(16)
C14 C15 1.3841(16)
C15 C16 1.3894(16)
C21 C26 1.3918(15)
C21 C22 1.3953(16)
C22 C23 1.3864(15)
C23 C24 1.3841(15)
C24 C25 1.3881(16)
C25 C26 1.3893(15)
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
C21 N1 C1 C6 -159.40(10)
C11 N1 C1 C6 26.67(15)
C21 N1 C1 C2 20.20(16)
C11 N1 C1 C2 -153.74(10)
C6 C1 C2 C3 0.84(16)
N1 C1 C2 C3 -178.76(10)
C1 C2 C3 C4 -1.13(17)
C2 C3 C4 C5 0.57(16)
C2 C3 C4 C7 -179.84(10)
C3 C4 C5 C6 0.26(16)
C7 C4 C5 C6 -179.32(10)
C4 C5 C6 C1 -0.52(17)
N1 C1 C6 C5 179.57(10)
C2 C1 C6 C5 -0.03(16)
C3 C4 C7 O1 -3.96(16)
C5 C4 C7 O1 175.61(11)
C3 C4 C7 C8 175.53(10)
C5 C4 C7 C8 -4.89(15)
O1 C7 C8 C9 4(3)
C4 C7 C8 C9 -175(3)
C1 N1 C11 C12 47.36(15)
C21 N1 C11 C12 -126.85(11)
C1 N1 C11 C16 -135.36(11)
C21 N1 C11 C16 50.43(14)
C16 C11 C12 C13 -0.84(17)
N1 C11 C12 C13 176.43(10)
C11 C12 C13 C14 -0.44(17)
C12 C13 C14 C15 1.13(17)
C13 C14 C15 C16 -0.54(17)
C14 C15 C16 C11 -0.73(17)
C12 C11 C16 C15 1.42(17)
N1 C11 C16 C15 -175.89(10)
C1 N1 C21 C26 45.82(15)
C11 N1 C21 C26 -140.04(11)
C1 N1 C21 C22 -135.33(11)
C11 N1 C21 C22 38.80(15)
C26 C21 C22 C23 0.42(17)
N1 C21 C22 C23 -178.44(10)
C21 C22 C23 C24 -2.05(17)
C22 C23 C24 C25 1.54(17)
C23 C24 C25 C26 0.60(16)
C24 C25 C26 C21 -2.22(16)
C22 C21 C26 C25 1.69(17)
N1 C21 C26 C25 -179.47(10)
loop_
_cod_related_entry_id
_cod_related_entry_code
_cod_related_entry_database
1 30651560 ChemSpider
