#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/33/4503302.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_4503302
loop_
_publ_author_name
'Chandran, Sreekant K.'
'Nath, Naba K.'
'Roy, Saikat'
'Nangia, Ashwini'
_publ_section_title
;
 Polymorphism in Fuchsones
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              140
_journal_paper_doi               10.1021/cg700977w
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C31 H22 O'
_chemical_formula_sum            'C31 H22 O'
_chemical_formula_weight         410.49
_chemical_name_common            2,6-Diphenylfuchsone
_chemical_name_systematic
; 
 2,6-Diphenyl-4-(diphenylmethylene)-cyclohexa-2,5-dienone 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0562(6)
_cell_length_b                   23.5228(19)
_cell_length_c                   11.5384(9)
_cell_measurement_reflns_used    3738
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.47
_cell_volume                     2186.6(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      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11347
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0577
_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)+(0.0414P)²+1.3812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                1950
_reflns_number_total             2157
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg700977w-file015.cif
_cod_data_source_block           pbcn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_Hall     '-P 2n 2ab  '
_cod_original_sg_symbol_H-M      'Pbcn '
_cod_database_code               4503302
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
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 0.0000 0.39413(7) 0.2500 0.0289(4) Uani 1 2 d S
C4 C 0.0000 0.56904(10) 0.2500 0.0223(5) Uani 1 2 d S
C6 C -0.0950(2) 0.66153(7) 0.16456(15) 0.0233(4) Uani 1 1 d .
C2 C 0.1165(2) 0.47935(7) 0.32362(15) 0.0213(4) Uani 1 1 d .
C3 C 0.1129(2) 0.53685(7) 0.32167(15) 0.0214(4) Uani 1 1 d .
H3 H 0.1883 0.5570 0.3698 0.026 Uiso 1 1 calc R
C11 C -0.0778(2) 0.65361(7) 0.04528(15) 0.0239(4) Uani 1 1 d .
H11 H -0.0064 0.6247 0.0166 0.029 Uiso 1 1 calc R
C1 C 0.0000 0.44649(10) 0.2500 0.0216(5) Uani 1 2 d S
C5 C 0.0000 0.62732(11) 0.2500 0.0235(5) Uani 1 2 d S
C13 C 0.3207(2) 0.40059(8) 0.36159(18) 0.0310(5) Uani 1 1 d .
H13 H 0.3016 0.3863 0.2858 0.037 Uiso 1 1 calc R
C15 C 0.4622(2) 0.39360(8) 0.54442(19) 0.0344(5) Uani 1 1 d .
H15 H 0.5384 0.3745 0.5938 0.041 Uiso 1 1 calc R
C12 C 0.2360(2) 0.44895(7) 0.39936(15) 0.0220(4) Uani 1 1 d .
C9 C -0.2703(3) 0.72973(8) 0.00932(17) 0.0301(5) Uani 1 1 d .
H9 H -0.3304 0.7528 -0.0436 0.036 Uiso 1 1 calc R
C16 C 0.3803(2) 0.44172(9) 0.58249(17) 0.0317(5) Uani 1 1 d .
H16 H 0.4011 0.4561 0.6580 0.038 Uiso 1 1 calc R
C17 C 0.2680(2) 0.46900(8) 0.51065(16) 0.0263(4) Uani 1 1 d .
H17 H 0.2118 0.5019 0.5378 0.032 Uiso 1 1 calc R
C7 C -0.2007(3) 0.70438(8) 0.20429(16) 0.0314(5) Uani 1 1 d .
H7 H -0.2126 0.7105 0.2853 0.038 Uiso 1 1 calc R
C10 C -0.1652(2) 0.68789(8) -0.03147(16) 0.0267(4) Uani 1 1 d .
H10 H -0.1525 0.6825 -0.1126 0.032 Uiso 1 1 calc R
C8 C -0.2880(3) 0.73797(8) 0.12750(18) 0.0343(5) Uani 1 1 d .
H8 H -0.3603 0.7667 0.1557 0.041 Uiso 1 1 calc R
C14 C 0.4321(3) 0.37348(8) 0.4340(2) 0.0367(5) Uani 1 1 d .
H14 H 0.4888 0.3406 0.4073 0.044 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'
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
C5 C4 C3 121.64(11) . 3
C5 C4 C3 121.64(11) . .
C3 C4 C3 116.7(2) 3 .
C11 C6 C7 118.69(16) . .
C11 C6 C5 122.11(16) . .
C7 C6 C5 119.16(15) . .
C3 C2 C1 119.83(16) . .
C3 C2 C12 120.39(16) . .
C1 C2 C12 119.78(15) . .
C2 C3 C4 123.20(17) . .
C2 C3 H3 118.4 . .
C4 C3 H3 118.4 . .
C10 C11 C6 120.08(17) . .
C10 C11 H11 120.0 . .
C6 C11 H11 120.0 . .
O1 C1 C2 121.40(10) . .
O1 C1 C2 121.40(10) . 3
C2 C1 C2 117.2(2) . 3
C4 C5 C6 122.82(10) . .
C4 C5 C6 122.82(10) . 3
C6 C5 C6 114.4(2) . 3
C14 C13 C12 120.31(19) . .
C14 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C14 C15 C16 119.35(18) . .
C14 C15 H15 120.3 . .
C16 C15 H15 120.3 . .
C17 C12 C13 118.26(17) . .
C17 C12 C2 120.01(16) . .
C13 C12 C2 121.72(16) . .
C10 C9 C8 119.91(17) . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C15 C16 C17 120.08(18) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C16 C17 C12 121.07(18) . .
C16 C17 H17 119.5 . .
C12 C17 H17 119.5 . .
C8 C7 C6 120.89(18) . .
C8 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
C9 C10 C11 120.46(17) . .
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C7 C8 C9 119.97(19) . .
C7 C8 H8 120.0 . .
C9 C8 H8 120.0 . .
C15 C14 C13 120.91(19) . .
C15 C14 H14 119.5 . .
C13 C14 H14 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.232(3) .
C4 C5 1.371(3) .
C4 C3 1.444(2) 3
C4 C3 1.444(2) .
C6 C11 1.396(2) .
C6 C7 1.397(3) .
C6 C5 1.485(2) .
C2 C3 1.353(2) .
C2 C1 1.483(2) .
C2 C12 1.483(2) .
C3 H3 0.9500 .
C11 C10 1.389(3) .
C11 H11 0.9500 .
C1 C2 1.483(2) 3
C5 C6 1.485(2) 3
C13 C14 1.382(3) .
C13 C12 1.396(3) .
C13 H13 0.9500 .
C15 C14 1.381(3) .
C15 C16 1.382(3) .
C15 H15 0.9500 .
C12 C17 1.392(3) .
C9 C10 1.381(3) .
C9 C8 1.385(3) .
C9 H9 0.9500 .
C16 C17 1.385(3) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C7 C8 1.380(3) .
C7 H7 0.9500 .
C10 H10 0.9500 .
C8 H8 0.9500 .
C14 H14 0.9500 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 101839258
