#------------------------------------------------------------------------------
#$Date: 2025-08-21 23:04:39 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301851 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/02/7050243.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_7050243
loop_
_publ_author_name
'Scott, Janet L.'
'Yamada, Tomohiko'
'Tanaka, Koichi'
_publ_section_title
;
 Guest specific solid-state fluorescence rationalised by reference to
 solid-state structures and specific intermolecular interactions
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              447
_journal_paper_doi               10.1039/b312931d
_journal_volume                  28
_journal_year                    2004
_chemical_formula_moiety         'C43 H28 O3 . C7 H7 N1 O1'
_chemical_formula_sum            'C50 H35 N O4'
_chemical_formula_weight         713.79
_chemical_name_systematic
;
2,7-bis-(3-hydroxy-3,3-diphenyl-prop-1-ynyl)-fluoren-9-one 3-acetylpyridine
solvate
;
_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                 92.5690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.9301(4)
_cell_length_b                   8.5045(2)
_cell_length_c                   25.5885(6)
_cell_measurement_temperature    123(2)
_cell_volume                     3680.58(15)
_computing_cell_refinement       'Nonius Collect'
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        'Nonius Collect'
_computing_molecular_graphics    XSeed
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Enraf Nonius Kappa CCD'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1664
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            9007
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9919
_exptl_absorpt_correction_T_min  0.9761
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow/orange
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plates'
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         9007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1821
_refine_ls_R_factor_gt           0.0606
_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)+(0.0472P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1266
_reflns_number_gt                4139
_reflns_number_total             9007
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b312931d.txt
_cod_data_source_block           compound_2
_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      P2(1)/c
_cod_database_code               7050243
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
O2 O 0.26227(10) 0.10277(19) 0.15714(5) 0.0259(4) Uani 1 1 d . . .
O1 O 0.59746(9) 0.42361(18) 0.34278(5) 0.0307(4) Uani 1 1 d . . .
O3 O 0.75904(10) 1.01287(18) 0.61436(5) 0.0275(4) Uani 1 1 d . . .
C8 C 0.61358(13) 0.6472(2) 0.43999(7) 0.0198(5) Uani 1 1 d . . .
H8 H 0.6650 0.6321 0.4274 0.024 Uiso 1 1 calc R . .
C12 C 0.47279(12) 0.5909(2) 0.43490(7) 0.0162(5) Uani 1 1 d . . .
C21 C 0.66602(14) 0.8305(2) 0.50860(8) 0.0210(5) Uani 1 1 d . . .
C51 C 0.13894(13) 0.1797(2) 0.19202(7) 0.0185(5) Uani 1 1 d . . .
C7 C 0.60167(13) 0.7477(2) 0.48228(7) 0.0193(5) Uani 1 1 d . . .
C46 C 0.88829(14) 0.8363(2) 0.60871(8) 0.0252(6) Uani 1 1 d . . .
H46 H 0.8607 0.8482 0.6400 0.030 Uiso 1 1 calc R . .
C11 C 0.41657(13) 0.4961(2) 0.40204(7) 0.0171(5) Uani 1 1 d . . .
C56 C 0.08549(13) 0.1903(2) 0.23163(8) 0.0232(5) Uani 1 1 d . . .
H56 H 0.0979 0.1427 0.2646 0.028 Uiso 1 1 calc R . .
C61 C 0.19896(12) -0.0810(2) 0.21483(8) 0.0191(5) Uani 1 1 d . . .
C23 C 0.77948(13) 0.9940(2) 0.56126(7) 0.0201(5) Uani 1 1 d . . .
C22 C 0.71685(14) 0.9011(3) 0.53201(8) 0.0222(5) Uani 1 1 d . . .
C6 C 0.52477(13) 0.7692(2) 0.49930(8) 0.0227(5) Uani 1 1 d . . .
H6 H 0.5167 0.8390 0.5275 0.027 Uiso 1 1 calc R . .
C5 C 0.46015(13) 0.6914(2) 0.47608(7) 0.0221(5) Uani 1 1 d . . .
H5 H 0.4085 0.7070 0.4882 0.026 Uiso 1 1 calc R . .
C3 C 0.29688(13) 0.3935(2) 0.36342(8) 0.0218(5) Uani 1 1 d . . .
H3 H 0.2409 0.3840 0.3631 0.026 Uiso 1 1 calc R . .
C10 C 0.45879(13) 0.4182(2) 0.36401(7) 0.0187(5) Uani 1 1 d . . .
C54 C -0.00408(14) 0.3370(3) 0.17554(8) 0.0296(6) Uani 1 1 d . . .
H54 H -0.0528 0.3912 0.1699 0.036 Uiso 1 1 calc R . .
C32 C 0.75211(13) 1.1972(3) 0.48870(8) 0.0249(6) Uani 1 1 d . . .
H32 H 0.7177 1.1244 0.4711 0.030 Uiso 1 1 calc R . .
C25 C 0.26116(13) 0.1688(2) 0.24759(8) 0.0211(5) Uani 1 1 d . . .
C26 C 0.21685(13) 0.0911(2) 0.20303(7) 0.0191(5) Uani 1 1 d . . .
C1 C 0.42107(13) 0.3291(2) 0.32574(8) 0.0217(5) Uani 1 1 d . . .
H1 H 0.4506 0.2760 0.3004 0.026 Uiso 1 1 calc R . .
C24 C 0.29609(13) 0.2331(2) 0.28298(8) 0.0212(5) Uani 1 1 d . . .
C44 C 0.99989(14) 0.7352(3) 0.56448(9) 0.0327(6) Uani 1 1 d . . .
H44 H 1.0486 0.6797 0.5651 0.039 Uiso 1 1 calc R . .
C31 C 0.78996(13) 1.1557(2) 0.53562(8) 0.0214(5) Uani 1 1 d . . .
C13 C 0.54888(13) 0.5703(2) 0.41690(7) 0.0177(5) Uani 1 1 d . . .
C41 C 0.85727(13) 0.9011(2) 0.56261(8) 0.0200(5) Uani 1 1 d . . .
C9 C 0.54408(14) 0.4615(2) 0.37083(8) 0.0217(5) Uani 1 1 d . . .
C2 C 0.33821(13) 0.3175(2) 0.32462(7) 0.0196(5) Uani 1 1 d . . .
C36 C 0.84031(13) 1.2643(3) 0.56091(8) 0.0274(6) Uani 1 1 d . . .
H36 H 0.8669 1.2375 0.5932 0.033 Uiso 1 1 calc R . .
C52 C 0.11961(13) 0.2473(2) 0.14390(8) 0.0237(5) Uani 1 1 d . . .
H52 H 0.1553 0.2401 0.1164 0.028 Uiso 1 1 calc R . .
C4 C 0.33520(13) 0.4822(2) 0.40232(7) 0.0208(5) Uani 1 1 d . . .
H4 H 0.3062 0.5323 0.4286 0.025 Uiso 1 1 calc R . .
C66 C 0.16872(13) -0.1747(3) 0.17407(8) 0.0277(6) Uani 1 1 d . . .
H66 H 0.1602 -0.1306 0.1402 0.033 Uiso 1 1 calc R . .
C45 C 0.95941(15) 0.7540(3) 0.60990(9) 0.0326(6) Uani 1 1 d . . .
H45 H 0.9802 0.7108 0.6419 0.039 Uiso 1 1 calc R . .
C55 C 0.01498(14) 0.2687(3) 0.22366(8) 0.0294(6) Uani 1 1 d . . .
H55 H -0.0207 0.2762 0.2512 0.035 Uiso 1 1 calc R . .
C53 C 0.04832(14) 0.3254(3) 0.13591(8) 0.0290(6) Uani 1 1 d . . .
H53 H 0.0353 0.3715 0.1028 0.035 Uiso 1 1 calc R . .
C43 C 0.96862(15) 0.7977(3) 0.51847(9) 0.0372(7) Uani 1 1 d . . .
H43 H 0.9958 0.7840 0.4871 0.045 Uiso 1 1 calc R . .
C42 C 0.89829(14) 0.8800(3) 0.51724(8) 0.0303(6) Uani 1 1 d . . .
H42 H 0.8777 0.9226 0.4851 0.036 Uiso 1 1 calc R . .
C62 C 0.20932(14) -0.1446(3) 0.26409(8) 0.0280(6) Uani 1 1 d . . .
H62 H 0.2287 -0.0813 0.2924 0.034 Uiso 1 1 calc R . .
C35 C 0.85151(15) 1.4117(3) 0.53891(10) 0.0357(6) Uani 1 1 d . . .
H35 H 0.8856 1.4855 0.5563 0.043 Uiso 1 1 calc R . .
C63 C 0.19122(14) -0.3029(3) 0.27221(10) 0.0372(7) Uani 1 1 d . . .
H63 H 0.1984 -0.3473 0.3062 0.045 Uiso 1 1 calc R . .
C34 C 0.81344(15) 1.4513(3) 0.49208(10) 0.0372(7) Uani 1 1 d . . .
H34 H 0.8213 1.5521 0.4772 0.045 Uiso 1 1 calc R . .
C65 C 0.15100(14) -0.3299(3) 0.18221(10) 0.0378(7) Uani 1 1 d . . .
H65 H 0.1305 -0.3926 0.1540 0.045 Uiso 1 1 calc R . .
C33 C 0.76408(15) 1.3446(3) 0.46706(9) 0.0337(6) Uani 1 1 d . . .
H33 H 0.7379 1.3718 0.4347 0.040 Uiso 1 1 calc R . .
C64 C 0.16295(15) -0.3947(3) 0.23103(11) 0.0408(7) Uani 1 1 d . . .
H64 H 0.1518 -0.5028 0.2365 0.049 Uiso 1 1 calc R . .
O1G O 0.41482(10) 0.8847(2) 0.58820(6) 0.0448(5) Uani 1 1 d . . .
N1G N 0.61194(12) 1.1211(2) 0.64719(7) 0.0326(5) Uani 1 1 d . . .
C2G C 0.54770(15) 1.0414(3) 0.62959(8) 0.0290(6) Uani 1 1 d . . .
H2G H 0.5537 0.9662 0.6026 0.035 Uiso 1 1 calc R . .
C3G C 0.47241(14) 1.0630(3) 0.64886(8) 0.0283(6) Uani 1 1 d . . .
C5G C 0.53035(15) 1.2542(3) 0.70654(8) 0.0351(6) Uani 1 1 d . . .
H5G H 0.5264 1.3299 0.7336 0.042 Uiso 1 1 calc R . .
C4G C 0.46371(15) 1.1714(3) 0.68824(8) 0.0323(6) Uani 1 1 d . . .
H4G H 0.4136 1.1892 0.7025 0.039 Uiso 1 1 calc R . .
C6G C 0.60185(16) 1.2254(3) 0.68509(8) 0.0363(6) Uani 1 1 d . . .
H6G H 0.6466 1.2832 0.6980 0.044 Uiso 1 1 calc R . .
C7G C 0.40512(15) 0.9704(3) 0.62591(9) 0.0339(6) Uani 1 1 d . . .
C8G C 0.32663(15) 0.9838(3) 0.64909(10) 0.0506(8) Uani 1 1 d . . .
H8G1 H 0.2885 0.9171 0.6295 0.076 Uiso 1 1 calc R . .
H8G2 H 0.3089 1.0934 0.6473 0.076 Uiso 1 1 calc R . .
H8G3 H 0.3307 0.9497 0.6857 0.076 Uiso 1 1 calc R . .
H3O H 0.7091(17) 1.059(3) 0.6171(10) 0.076(10) Uiso 1 1 d . . .
H2O H 0.3030(15) 0.037(3) 0.1602(8) 0.048(8) Uiso 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
C13 C8 C7 118.6(2) . . ?
C5 C12 C13 120.37(19) . . ?
C5 C12 C11 130.8(2) . . ?
C13 C12 C11 108.84(17) . . ?
C22 C21 C7 177.0(2) . . ?
C52 C51 C56 119.0(2) . . ?
C52 C51 C26 122.28(18) . . ?
C56 C51 C26 118.68(17) . . ?
C8 C7 C6 119.1(2) . . ?
C8 C7 C21 121.9(2) . . ?
C6 C7 C21 118.98(19) . . ?
C41 C46 C45 120.9(2) . . ?
C4 C11 C10 120.20(19) . . ?
C4 C11 C12 131.21(19) . . ?
C10 C11 C12 108.50(18) . . ?
C55 C56 C51 120.79(19) . . ?
C62 C61 C66 119.3(2) . . ?
C62 C61 C26 122.65(18) . . ?
C66 C61 C26 118.02(18) . . ?
O3 C23 C22 109.84(17) . . ?
O3 C23 C41 106.33(16) . . ?
C22 C23 C41 109.12(17) . . ?
O3 C23 C31 110.09(16) . . ?
C22 C23 C31 110.60(17) . . ?
C41 C23 C31 110.77(17) . . ?
C21 C22 C23 178.4(2) . . ?
C5 C6 C7 122.0(2) . . ?
C12 C5 C6 118.4(2) . . ?
C4 C3 C2 121.9(2) . . ?
C1 C10 C11 121.4(2) . . ?
C1 C10 C9 129.50(19) . . ?
C11 C10 C9 108.87(18) . . ?
C53 C54 C55 119.4(2) . . ?
C31 C32 C33 120.4(2) . . ?
C24 C25 C26 179.0(2) . . ?
O2 C26 C25 108.99(17) . . ?
O2 C26 C61 110.25(15) . . ?
C25 C26 C61 111.76(16) . . ?
O2 C26 C51 107.68(16) . . ?
C25 C26 C51 108.77(17) . . ?
C61 C26 C51 109.29(17) . . ?
C10 C1 C2 119.02(19) . . ?
C25 C24 C2 177.5(2) . . ?
C43 C44 C45 119.2(2) . . ?
C32 C31 C36 118.9(2) . . ?
C32 C31 C23 122.78(19) . . ?
C36 C31 C23 118.28(19) . . ?
C8 C13 C12 121.51(18) . . ?
C8 C13 C9 129.9(2) . . ?
C12 C13 C9 108.57(18) . . ?
C46 C41 C42 118.4(2) . . ?
C46 C41 C23 121.09(18) . . ?
C42 C41 C23 120.52(18) . . ?
O1 C9 C10 127.09(18) . . ?
O1 C9 C13 127.6(2) . . ?
C10 C9 C13 105.22(17) . . ?
C3 C2 C1 118.95(19) . . ?
C3 C2 C24 120.4(2) . . ?
C1 C2 C24 120.58(19) . . ?
C35 C36 C31 120.0(2) . . ?
C53 C52 C51 120.0(2) . . ?
C11 C4 C3 118.48(19) . . ?
C65 C66 C61 120.8(2) . . ?
C44 C45 C46 120.0(2) . . ?
C56 C55 C54 120.1(2) . . ?
C54 C53 C52 120.7(2) . . ?
C44 C43 C42 120.9(2) . . ?
C43 C42 C41 120.6(2) . . ?
C61 C62 C63 119.7(2) . . ?
C34 C35 C36 120.4(2) . . ?
C64 C63 C62 120.2(2) . . ?
C33 C34 C35 119.7(2) . . ?
C66 C65 C64 120.0(2) . . ?
C34 C33 C32 120.5(2) . . ?
C65 C64 C63 120.0(2) . . ?
C6G N1G C2G 116.9(2) . . ?
N1G C2G C3G 123.5(2) . . ?
C4G C3G C2G 118.3(2) . . ?
C4G C3G C7G 122.6(2) . . ?
C2G C3G C7G 119.1(2) . . ?
C6G C5G C4G 119.4(2) . . ?
C3G C4G C5G 118.2(2) . . ?
N1G C6G C5G 123.7(2) . . ?
O1G C7G C8G 120.9(2) . . ?
O1G C7G C3G 120.0(2) . . ?
C8G C7G C3G 119.1(2) . . ?
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
O2 C26 1.436(2) . ?
O1 C9 1.222(2) . ?
O3 C23 1.426(2) . ?
C8 C13 1.385(3) . ?
C8 C7 1.400(3) . ?
C12 C5 1.381(3) . ?
C12 C13 1.398(3) . ?
C12 C11 1.480(3) . ?
C21 C22 1.189(3) . ?
C21 C7 1.439(3) . ?
C51 C52 1.385(3) . ?
C51 C56 1.392(3) . ?
C51 C26 1.534(3) . ?
C7 C6 1.403(3) . ?
C46 C41 1.384(3) . ?
C46 C45 1.392(3) . ?
C11 C4 1.383(3) . ?
C11 C10 1.399(3) . ?
C56 C55 1.375(3) . ?
C61 C62 1.376(3) . ?
C61 C66 1.392(3) . ?
C61 C26 1.528(3) . ?
C23 C22 1.496(3) . ?
C23 C41 1.535(3) . ?
C23 C31 1.538(3) . ?
C6 C5 1.389(3) . ?
C3 C4 1.387(3) . ?
C3 C2 1.398(3) . ?
C10 C1 1.373(3) . ?
C10 C9 1.493(3) . ?
C54 C53 1.380(3) . ?
C54 C55 1.386(3) . ?
C32 C31 1.381(3) . ?
C32 C33 1.389(3) . ?
C25 C24 1.192(3) . ?
C25 C26 1.491(3) . ?
C1 C2 1.405(3) . ?
C24 C2 1.446(3) . ?
C44 C43 1.376(3) . ?
C44 C45 1.385(3) . ?
C31 C36 1.396(3) . ?
C13 C9 1.498(3) . ?
C41 C42 1.391(3) . ?
C36 C35 1.390(3) . ?
C52 C53 1.385(3) . ?
C66 C65 1.372(3) . ?
C43 C42 1.380(3) . ?
C62 C63 1.398(3) . ?
C35 C34 1.377(3) . ?
C63 C64 1.380(3) . ?
C34 C33 1.373(3) . ?
C65 C64 1.372(3) . ?
O1G C7G 1.226(3) . ?
N1G C6G 1.331(3) . ?
N1G C2G 1.342(3) . ?
C2G C3G 1.399(3) . ?
C3G C4G 1.379(3) . ?
C3G C7G 1.484(3) . ?
C5G C6G 1.373(3) . ?
C5G C4G 1.393(3) . ?
C7G C8G 1.484(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21141929
2 PubChem 139175057
