#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:04:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180371 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/40/7204031.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_7204031
loop_
_publ_author_name
'Wang, Xiao-Mei'
'Zhou, Yu-Fang'
'Yu, Wen-Tao'
'Wang, Chun'
'Fang, Qi'
'Jiang, Min-Hua'
'Lei, Hong'
'Wang, He-Zhou'
_publ_section_title
;
 Two-photon pumped lasing stilbene-type chromophores containing various
 terminal donor groups: relationship between lasing efficiency and
 intramolecular charge transfer
;
_journal_issue                   12
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2698
_journal_paper_doi               10.1039/b006764o
_journal_volume                  10
_journal_year                    2000
_chemical_formula_sum            'C26 H27 I N2 O3'
_chemical_formula_weight         542.40
_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           'SHELXTL (Bruker 1997)'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.050(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.490(2)
_cell_length_b                   8.2086(8)
_cell_length_c                   21.994(3)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.988
_cell_measurement_theta_min      5.224
_cell_volume                     2601.5(6)
_computing_cell_refinement       'XSCANS (Bruker 1996)'
_computing_data_collection       'XSCANS (Bruker 1996)'
_computing_data_reduction        'XSCANS (Bruker 1996)'
_computing_molecular_graphics    'SHELXTL (Bruker 1997)'
_computing_structure_refinement  'SHELXTL (Bruker 1997)'
_computing_structure_solution    'SHELXTL (Bruker 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ω/2θ
_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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            5640
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        40
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.258
_exptl_absorpt_correction_T_max  0.689
_exptl_absorpt_correction_T_min  0.159
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'XSCANS (Bruker 1996)'
_exptl_crystal_colour            blut
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0629
_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)+(0.1034P)²+2.1819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.1991
_reflns_number_gt                2527
_reflns_number_total             4353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b006764o.txt
_cod_data_source_block           CSPI
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7204031
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
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.20535(4) 0.32583(8) 0.10968(2) 0.0892(3) Uani 1 1 d . . .
C1 C 0.0423(7) 0.1484(12) 0.4303(5) 0.102(3) Uani 1 1 d . . .
H1A H 0.0518 0.1020 0.4706 0.152 Uiso 1 1 calc R . .
H1B H -0.0034 0.0860 0.4056 0.152 Uiso 1 1 calc R . .
H1C H 0.0213 0.2588 0.4330 0.152 Uiso 1 1 calc R . .
C2 C 0.2054(6) 0.0793(11) 0.4316(3) 0.077(2) Uani 1 1 d . . .
H2A H 0.2028 0.0382 0.4708 0.093 Uiso 1 1 calc R . .
C3 C 0.2847(6) 0.0696(10) 0.4060(3) 0.073(2) Uani 1 1 d . . .
H3A H 0.3364 0.0220 0.4276 0.088 Uiso 1 1 calc R . .
C4 C 0.2913(6) 0.1311(8) 0.3462(3) 0.064(2) Uani 1 1 d . . .
C5 C 0.2127(6) 0.2017(9) 0.3180(3) 0.068(2) Uani 1 1 d . . .
H5A H 0.2136 0.2477 0.2794 0.082 Uiso 1 1 calc R . .
C6 C 0.1334(6) 0.2053(9) 0.3457(4) 0.073(2) Uani 1 1 d . . .
H6A H 0.0799 0.2497 0.3250 0.087 Uiso 1 1 calc R . .
C7 C 0.3811(6) 0.1190(10) 0.3222(4) 0.074(2) Uani 1 1 d . . .
H7A H 0.4318 0.0883 0.3492 0.089 Uiso 1 1 calc R . .
C8 C 0.3958(6) 0.1483(9) 0.2647(3) 0.072(2) Uani 1 1 d . . .
H8A H 0.3445 0.1755 0.2376 0.086 Uiso 1 1 calc R . .
C9 C 0.4868(5) 0.1413(9) 0.2402(3) 0.0644(19) Uani 1 1 d . . .
C10 C 0.5682(6) 0.0929(9) 0.2764(3) 0.070(2) Uani 1 1 d . . .
H10A H 0.5641 0.0530 0.3156 0.084 Uiso 1 1 calc R . .
C11 C 0.6534(6) 0.1037(9) 0.2549(3) 0.068(2) Uani 1 1 d . . .
H11A H 0.7061 0.0713 0.2798 0.082 Uiso 1 1 calc R . .
C12 C 0.6621(5) 0.1620(8) 0.1970(3) 0.0579(17) Uani 1 1 d . . .
C13 C 0.5835(5) 0.2020(9) 0.1602(3) 0.0626(19) Uani 1 1 d . . .
H13A H 0.5881 0.2383 0.1206 0.075 Uiso 1 1 calc R . .
C14 C 0.4960(6) 0.1887(8) 0.1817(3) 0.070(2) Uani 1 1 d . . .
H14A H 0.4431 0.2128 0.1555 0.084 Uiso 1 1 calc R . .
C15 C 0.8224(5) 0.2778(8) 0.2102(3) 0.0575(18) Uani 1 1 d . . .
C16 C 0.8236(6) 0.3601(9) 0.2659(3) 0.068(2) Uani 1 1 d . . .
H16A H 0.7730 0.3581 0.2886 0.081 Uiso 1 1 calc R . .
C17 C 0.9044(7) 0.4452(10) 0.2858(4) 0.080(2) Uani 1 1 d . . .
H17A H 0.9072 0.5024 0.3224 0.095 Uiso 1 1 calc R . .
C18 C 0.9793(7) 0.4474(10) 0.2532(4) 0.081(2) Uani 1 1 d . . .
H18A H 1.0324 0.5044 0.2681 0.097 Uiso 1 1 calc R . .
C19 C 0.9771(6) 0.3669(9) 0.1990(4) 0.075(2) Uani 1 1 d . . .
H19A H 1.0288 0.3686 0.1774 0.090 Uiso 1 1 calc R . .
C20 C 0.8990(5) 0.2828(8) 0.1759(3) 0.0549(17) Uani 1 1 d . . .
C21 C 0.8725(5) 0.1914(8) 0.1213(3) 0.0599(18) Uani 1 1 d . . .
C22 C 0.9202(6) 0.1487(9) 0.0702(4) 0.072(2) Uani 1 1 d . . .
H22A H 0.9809 0.1829 0.0677 0.086 Uiso 1 1 calc R . .
C23 C 0.8749(7) 0.0567(11) 0.0252(4) 0.083(2) Uani 1 1 d . . .
H23A H 0.9045 0.0315 -0.0092 0.100 Uiso 1 1 calc R . .
C24 C 0.7853(6) -0.0009(10) 0.0291(4) 0.083(2) Uani 1 1 d . . .
H24A H 0.7574 -0.0680 -0.0016 0.099 Uiso 1 1 calc R . .
C25 C 0.7372(5) 0.0399(9) 0.0777(3) 0.0675(19) Uani 1 1 d . . .
H25A H 0.6767 0.0042 0.0796 0.081 Uiso 1 1 calc R . .
C26 C 0.7813(5) 0.1351(8) 0.1235(3) 0.0527(17) Uani 1 1 d . . .
N1 N 0.1306(4) 0.1460(8) 0.4024(3) 0.0674(16) Uani 1 1 d . . .
N2 N 0.7506(4) 0.1880(7) 0.1777(2) 0.0583(14) Uani 1 1 d . . .
O1 O 0.4771(19) 0.298(3) 0.4964(13) 0.205(14) Uiso 0.48(2) 1 d P A 1
O1' O 0.490(2) 0.088(3) 0.5052(14) 0.231(16) Uiso 0.52(2) 1 d P . 1
O2 O 0.4048(12) -0.022(3) 0.5528(8) 0.171(10) Uiso 0.62(4) 1 d P B 2
O2' O 0.4097(17) -0.150(4) 0.5490(11) 0.129(13) Uiso 0.38(4) 1 d P B 2
O3 O 0.374(2) -0.261(4) 0.5692(13) 0.200(16) Uiso 0.48(4) 1 d P C 3
O3' O 0.444(3) -0.376(5) 0.5500(17) 0.30(2) Uiso 0.52(4) 1 d P C 3
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'
I I -0.4742 1.8119 '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
N1 C2 C3 121.3(7) . . ?
C2 C3 C4 121.0(8) . . ?
C5 C4 C3 115.9(8) . . ?
C5 C4 C7 126.6(7) . . ?
C3 C4 C7 117.4(8) . . ?
C6 C5 C4 120.7(7) . . ?
N1 C6 C5 121.2(7) . . ?
C8 C7 C4 124.9(8) . . ?
C7 C8 C9 125.5(8) . . ?
C14 C9 C10 117.1(7) . . ?
C14 C9 C8 120.9(7) . . ?
C10 C9 C8 122.0(7) . . ?
C11 C10 C9 121.1(7) . . ?
C10 C11 C12 121.0(7) . . ?
C13 C12 C11 118.7(7) . . ?
C13 C12 N2 120.8(6) . . ?
C11 C12 N2 120.4(6) . . ?
C12 C13 C14 120.5(7) . . ?
C9 C14 C13 121.4(7) . . ?
C16 C15 C20 121.2(7) . . ?
C16 C15 N2 129.8(7) . . ?
C20 C15 N2 109.0(6) . . ?
C17 C16 C15 116.8(8) . . ?
C18 C17 C16 122.1(7) . . ?
C17 C18 C19 120.5(8) . . ?
C18 C19 C20 120.7(9) . . ?
C19 C20 C15 118.7(7) . . ?
C19 C20 C21 135.2(7) . . ?
C15 C20 C21 106.1(6) . . ?
C26 C21 C22 118.9(7) . . ?
C26 C21 C20 108.2(6) . . ?
C22 C21 C20 132.9(7) . . ?
C23 C22 C21 118.4(8) . . ?
C22 C23 C24 121.6(8) . . ?
C25 C24 C23 121.1(7) . . ?
C26 C25 C24 118.2(7) . . ?
C25 C26 N2 129.8(7) . . ?
C25 C26 C21 121.8(7) . . ?
N2 C26 C21 108.4(6) . . ?
C2 N1 C6 120.0(7) . . ?
C2 N1 C1 120.4(7) . . ?
C6 N1 C1 119.6(7) . . ?
C26 N2 C15 108.3(6) . . ?
C26 N2 C12 126.6(6) . . ?
C15 N2 C12 125.0(6) . . ?
O1' O1' O1 163(3) 3_656 . ?
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 N1 1.477(10) . ?
C2 N1 1.319(10) . ?
C2 C3 1.334(10) . ?
C3 C4 1.420(10) . ?
C4 C5 1.368(10) . ?
C4 C7 1.458(11) . ?
C5 C6 1.356(11) . ?
C6 N1 1.343(10) . ?
C7 C8 1.325(10) . ?
C8 C9 1.478(11) . ?
C9 C14 1.364(10) . ?
C9 C10 1.410(10) . ?
C10 C11 1.370(10) . ?
C11 C12 1.378(9) . ?
C12 C13 1.366(10) . ?
C12 N2 1.410(9) . ?
C13 C14 1.404(11) . ?
C15 C16 1.397(10) . ?
C15 C20 1.408(10) . ?
C15 N2 1.406(9) . ?
C16 C17 1.393(11) . ?
C17 C18 1.362(11) . ?
C18 C19 1.360(11) . ?
C19 C20 1.376(10) . ?
C20 C21 1.434(9) . ?
C21 C26 1.406(10) . ?
C21 C22 1.424(10) . ?
C22 C23 1.358(11) . ?
C23 C24 1.394(12) . ?
C24 C25 1.377(11) . ?
C25 C26 1.377(9) . ?
C26 N2 1.386(8) . ?
O1 O1' 1.74(4) . ?
O1' O1' 1.50(5) 3_656 ?
O2 O2' 1.06(2) . ?
O3 O3' 1.47(4) . ?
