#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/17/7051734.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_7051734
loop_
_publ_author_name
'He, Yabing'
'Bian, Zheng'
'Kang, Chuanqing'
'Jin, Rizhe'
'Gao, Lianxun'
_publ_section_title
;
 Ultrasound-promoted chiral fluorescent organogel
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2073
_journal_paper_doi               10.1039/b909127k
_journal_volume                  33
_journal_year                    2009
_chemical_formula_sum            'C28 H22 N2 O'
_chemical_formula_weight         402.48
_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                 102.6110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6624(6)
_cell_length_b                   24.225(2)
_cell_length_c                   11.3419(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2054.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      187(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11505
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.9882
_exptl_absorpt_correction_T_min  0.9766
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.157
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0487
_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)+(0.0445P)²+0.3223P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1111
_reflns_number_gt                2886
_reflns_number_total             4031
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909127k.txt
_cod_data_source_block           8
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7051734
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.3224(3) 0.24693(8) 1.10934(18) 0.0397(5) Uani 1 1 d . . .
H1 H 1.3067 0.2847 1.0959 0.048 Uiso 1 1 calc R . .
C2 C 1.4795(3) 0.22786(9) 1.17824(18) 0.0418(5) Uani 1 1 d . . .
H2 H 1.5700 0.2527 1.2104 0.050 Uiso 1 1 calc R . .
C3 C 1.5060(3) 0.17143(9) 1.20094(18) 0.0412(5) Uani 1 1 d . . .
H3 H 1.6126 0.1589 1.2494 0.049 Uiso 1 1 calc R . .
C4 C 1.3755(2) 0.13470(8) 1.15198(17) 0.0362(5) Uani 1 1 d . . .
H4 H 1.3942 0.0972 1.1676 0.043 Uiso 1 1 calc R . .
C5 C 1.2126(2) 0.15245(7) 1.07809(16) 0.0296(4) Uani 1 1 d . . .
C6 C 1.1827(2) 0.20999(7) 1.05799(16) 0.0314(4) Uani 1 1 d . . .
C7 C 1.0157(2) 0.22815(8) 0.99017(17) 0.0346(4) Uani 1 1 d . . .
H7 H 0.9956 0.2657 0.9772 0.042 Uiso 1 1 calc R . .
C8 C 0.8831(2) 0.19146(7) 0.94319(16) 0.0310(4) Uani 1 1 d . . .
C9 C 0.9135(2) 0.13313(7) 0.95749(16) 0.0293(4) Uani 1 1 d . . .
C10 C 1.0752(2) 0.11565(7) 1.02352(16) 0.0322(4) Uani 1 1 d . . .
H10 H 1.0958 0.0779 1.0330 0.039 Uiso 1 1 calc R . .
C11 C 0.7711(2) 0.09309(7) 0.90324(16) 0.0297(4) Uani 1 1 d . . .
C12 C 0.6062(2) 0.09345(7) 0.93520(16) 0.0336(4) Uani 1 1 d . . .
H12 H 0.5850 0.1190 0.9917 0.040 Uiso 1 1 calc R . .
C13 C 0.4730(2) 0.05666(7) 0.88470(16) 0.0322(4) Uani 1 1 d . . .
H13 H 0.3653 0.0569 0.9099 0.039 Uiso 1 1 calc R . .
C14 C 0.4980(2) 0.01903(7) 0.79606(16) 0.0282(4) Uani 1 1 d . . .
C15 C 0.6651(2) 0.01764(7) 0.76657(17) 0.0329(4) Uani 1 1 d . . .
H15 H 0.6867 -0.0079 0.7102 0.039 Uiso 1 1 calc R . .
C16 C 0.7999(2) 0.05374(7) 0.81995(16) 0.0336(4) Uani 1 1 d . . .
H16 H 0.9111 0.0516 0.7999 0.040 Uiso 1 1 calc R . .
C17 C 0.3459(2) -0.01471(7) 0.72991(17) 0.0297(4) Uani 1 1 d . . .
C18 C 0.3337(3) -0.02862(8) 0.60988(17) 0.0373(5) Uani 1 1 d . . .
H18 H 0.4284 -0.0187 0.5751 0.045 Uiso 1 1 calc R . .
C19 C 0.0603(2) -0.05850(7) 0.70985(16) 0.0325(4) Uani 1 1 d . . .
H19 H -0.0348 -0.0696 0.7432 0.039 Uiso 1 1 calc R . .
C20 C 0.0575(2) -0.06904(7) 0.58996(17) 0.0305(4) Uani 1 1 d . . .
C21 C 0.2042(2) -0.03157(7) 0.77991(17) 0.0336(4) Uani 1 1 d . . .
H21 H 0.2068 -0.0246 0.8609 0.040 Uiso 1 1 calc R . .
C22 C -0.0995(2) -0.09511(7) 0.50854(17) 0.0316(4) Uani 1 1 d . . .
C23 C -0.0871(3) -0.11509(7) 0.39672(17) 0.0356(5) Uani 1 1 d . . .
H23 H 0.0208 -0.1136 0.3719 0.043 Uiso 1 1 calc R . .
C24 C -0.3963(3) -0.11871(8) 0.47447(19) 0.0416(5) Uani 1 1 d . . .
H24 H -0.5029 -0.1201 0.5009 0.050 Uiso 1 1 calc R . .
C25 C -0.3957(3) -0.13905(8) 0.36143(19) 0.0438(5) Uani 1 1 d . . .
H25 H -0.4990 -0.1536 0.3126 0.053 Uiso 1 1 calc R . .
C26 C -0.2371(3) -0.13725(8) 0.32262(18) 0.0431(5) Uani 1 1 d . . .
H26 H -0.2317 -0.1509 0.2469 0.052 Uiso 1 1 calc R . .
C27 C 0.6676(2) 0.26326(7) 0.88335(18) 0.0355(5) Uani 1 1 d . . .
H27A H 0.7402 0.2856 0.8417 0.043 Uiso 1 1 calc R . .
H27B H 0.6867 0.2758 0.9664 0.043 Uiso 1 1 calc R . .
C28 C 0.4732(2) 0.26845(8) 0.82234(19) 0.0433(5) Uani 1 1 d . . .
H28A H 0.4565 0.2571 0.7396 0.065 Uiso 1 1 calc R . .
H28B H 0.4362 0.3062 0.8256 0.065 Uiso 1 1 calc R . .
H28C H 0.4030 0.2454 0.8630 0.065 Uiso 1 1 calc R . .
N1 N 0.1956(2) -0.05527(7) 0.54022(14) 0.0406(4) Uani 1 1 d . . .
N2 N -0.2517(2) -0.09692(6) 0.54921(15) 0.0389(4) Uani 1 1 d . . .
O1 O 0.71657(16) 0.20605(5) 0.87979(11) 0.0364(3) 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 0.0000 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.91(18) . . ?
C1 C2 C3 120.73(18) . . ?
C4 C3 C2 119.96(18) . . ?
C3 C4 C5 121.23(18) . . ?
C4 C5 C10 123.04(17) . . ?
C4 C5 C6 118.99(16) . . ?
C10 C5 C6 117.96(16) . . ?
C7 C6 C1 122.67(17) . . ?
C7 C6 C5 119.19(16) . . ?
C1 C6 C5 118.13(17) . . ?
C8 C7 C6 121.19(17) . . ?
O1 C8 C7 124.46(16) . . ?
O1 C8 C9 115.06(15) . . ?
C7 C8 C9 120.48(16) . . ?
C10 C9 C8 118.15(16) . . ?
C10 C9 C11 121.29(16) . . ?
C8 C9 C11 120.56(16) . . ?
C9 C10 C5 122.90(17) . . ?
C12 C11 C16 118.01(16) . . ?
C12 C11 C9 120.97(16) . . ?
C16 C11 C9 121.02(16) . . ?
C13 C12 C11 121.32(17) . . ?
C12 C13 C14 120.85(17) . . ?
C15 C14 C13 117.72(16) . . ?
C15 C14 C17 121.75(16) . . ?
C13 C14 C17 120.35(16) . . ?
C16 C15 C14 121.06(17) . . ?
C15 C16 C11 120.91(17) . . ?
C18 C17 C21 115.95(16) . . ?
C18 C17 C14 120.49(16) . . ?
C21 C17 C14 123.47(17) . . ?
N1 C18 C17 124.86(17) . . ?
C21 C19 C20 119.69(17) . . ?
N1 C20 C19 121.56(17) . . ?
N1 C20 C22 116.64(17) . . ?
C19 C20 C22 121.79(17) . . ?
C19 C21 C17 120.17(18) . . ?
N2 C22 C23 122.87(17) . . ?
N2 C22 C20 116.42(16) . . ?
C23 C22 C20 120.70(17) . . ?
C26 C23 C22 118.80(19) . . ?
N2 C24 C25 123.9(2) . . ?
C24 C25 C26 117.93(19) . . ?
C23 C26 C25 119.6(2) . . ?
O1 C27 C28 107.79(15) . . ?
C18 N1 C20 117.68(16) . . ?
C22 N2 C24 116.90(17) . . ?
C8 O1 C27 116.95(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.365(3) . ?
C1 C6 1.419(2) . ?
C2 C3 1.398(3) . ?
C3 C4 1.363(3) . ?
C4 C5 1.410(2) . ?
C5 C10 1.415(2) . ?
C5 C6 1.423(2) . ?
C6 C7 1.411(2) . ?
C7 C8 1.368(2) . ?
C8 O1 1.367(2) . ?
C8 C9 1.436(2) . ?
C9 C10 1.368(2) . ?
C9 C11 1.489(2) . ?
C11 C12 1.388(2) . ?
C11 C16 1.393(2) . ?
C12 C13 1.382(2) . ?
C13 C14 1.401(2) . ?
C14 C15 1.393(2) . ?
C14 C17 1.485(2) . ?
C15 C16 1.388(2) . ?
C17 C18 1.386(2) . ?
C17 C21 1.392(2) . ?
C18 N1 1.340(2) . ?
C19 C21 1.375(2) . ?
C19 C20 1.379(2) . ?
C20 N1 1.345(2) . ?
C20 C22 1.488(2) . ?
C22 N2 1.345(2) . ?
C22 C23 1.380(3) . ?
C23 C26 1.377(3) . ?
C24 N2 1.347(2) . ?
C24 C25 1.375(3) . ?
C25 C26 1.381(3) . ?
C27 O1 1.439(2) . ?
C27 C28 1.504(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 25941778
