#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:31:35 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185584 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/55/7055554.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_7055554
loop_
_publ_author_name
'Zhang, Ruimin'
'Wang, Mingliang'
'Sun, Hao'
'Khan, Arshad'
'Usman, Rabia'
'Wang, Shengzhi'
'Gu, Xiantao'
'Wang, Jia'
'Xu, Chunxiang'
_publ_section_title
;
 Effect of configurational isomerism and polymorphism on chalcone
 fluorescent properties
;
_journal_issue                   7
_journal_name_full               'New J. Chem.'
_journal_page_first              6441
_journal_paper_doi               10.1039/C6NJ00976J
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C23 H16 O'
_chemical_formula_sum            'C23 H16 O'
_chemical_formula_weight         308.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-02 deposited with the CCDC.
2016-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.03(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.135(5)
_cell_length_b                   5.8300(12)
_cell_length_c                   20.776(4)
_cell_measurement_reflns_used    2293
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.425
_cell_measurement_theta_min      1.516
_cell_volume                     3254.5(11)
_computing_cell_refinement       'WinGX publication routines (Farrugia, 1998)'
_computing_data_collection       'WinGX publication routines (Farrugia, 1998)'
_computing_data_reduction        'WinGX publication routines (Farrugia, 1998)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    ??
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0905
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_number            2993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.425
_diffrn_reflns_theta_min         1.516
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North et al., 1968'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1709
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0330P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1422
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1229
_reflns_number_total             2993
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6nj00976j2.cif
_cod_data_source_block           X
_cod_depositor_comments
'Adding full bibliography for 7055550--7055554.cif.'
_cod_original_cell_volume        3254.5(12)
_cod_database_code               7055554
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.992
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
O O 0.11567(9) 0.3488(4) 0.02677(12) 0.0764(9) Uani 1 1 d . .
C1 C 0.04649(13) 0.3959(7) -0.08489(18) 0.0706(12) Uani 1 1 d . .
H1A H 0.0650 0.2611 -0.0808 0.085 Uiso 1 1 calc R U
C2 C 0.00730(15) 0.4188(8) -0.13476(19) 0.0837(14) Uani 1 1 d . .
H2A H -0.0002 0.2998 -0.1643 0.100 Uiso 1 1 calc R U
C3 C -0.02030(15) 0.6136(8) -0.14083(19) 0.0753(12) Uani 1 1 d . .
H3A H -0.0467 0.6276 -0.1743 0.090 Uiso 1 1 calc R U
C4 C -0.00914(15) 0.7900(7) -0.09749(19) 0.0816(13) Uani 1 1 d . .
H4A H -0.0282 0.9232 -0.1015 0.098 Uiso 1 1 calc R U
C5 C 0.03041(13) 0.7701(7) -0.04779(16) 0.0688(12) Uani 1 1 d . .
H5A H 0.0381 0.8908 -0.0189 0.083 Uiso 1 1 calc R U
C6 C 0.05820(12) 0.5734(6) -0.04115(15) 0.0460(9) Uani 1 1 d . .
C7 C 0.09977(12) 0.5410(6) 0.01279(16) 0.0496(9) Uani 1 1 d . .
C8 C 0.12123(13) 0.7439(6) 0.04855(16) 0.0625(11) Uani 1 1 d . .
H8A H 0.1128 0.8873 0.0307 0.075 Uiso 1 1 calc R U
C9 C 0.15035(13) 0.7371(6) 0.10194(17) 0.0642(11) Uani 1 1 d . .
H9A H 0.1581 0.5925 0.1193 0.077 Uiso 1 1 calc R U
C10 C 0.17336(13) 0.9360(6) 0.13971(17) 0.0532(10) Uani 1 1 d . .
C11 C 0.15150(14) 1.0221(6) 0.19263(18) 0.0568(10) Uani 1 1 d . .
C12 C 0.11051(15) 0.9115(7) 0.21502(19) 0.0725(12) Uani 1 1 d . .
H12A H 0.0976 0.7783 0.1947 0.087 Uiso 1 1 calc R U
C13 C 0.08992(16) 0.9982(10) 0.2659(2) 0.0932(16) Uani 1 1 d . .
H13A H 0.0635 0.9221 0.2806 0.112 Uiso 1 1 calc R U
C14 C 0.10845(19) 1.2030(10) 0.2967(2) 0.0896(16) Uani 1 1 d . .
H14A H 0.0935 1.2628 0.3307 0.108 Uiso 1 1 calc R U
C15 C 0.14756(17) 1.3126(8) 0.27725(19) 0.0781(13) Uani 1 1 d . .
H15A H 0.1594 1.4468 0.2982 0.094 Uiso 1 1 calc R U
C16 C 0.17104(14) 1.2257(7) 0.22516(17) 0.0576(10) Uani 1 1 d . .
C17 C 0.21225(14) 1.3326(6) 0.20589(16) 0.0606(11) Uani 1 1 d . .
H17A H 0.2246 1.4657 0.2270 0.073 Uiso 1 1 calc R U
C18 C 0.23526(14) 1.2449(6) 0.15602(17) 0.0556(10) Uani 1 1 d . .
C19 C 0.27745(16) 1.3547(7) 0.13645(19) 0.0729(12) Uani 1 1 d . .
H19A H 0.2895 1.4886 0.1573 0.087 Uiso 1 1 calc R U
C20 C 0.30038(16) 1.2682(8) 0.0881(2) 0.0824(14) Uani 1 1 d . .
H20A H 0.3280 1.3420 0.0759 0.099 Uiso 1 1 calc R U
C21 C 0.28213(16) 1.0649(8) 0.05599(19) 0.0834(14) Uani 1 1 d . .
H21A H 0.2983 1.0043 0.0232 0.100 Uiso 1 1 calc R U
C22 C 0.24177(15) 0.9586(7) 0.07241(18) 0.0706(12) Uani 1 1 d . .
H22A H 0.2304 0.8258 0.0504 0.085 Uiso 1 1 calc R U
C23 C 0.21580(14) 1.0433(6) 0.12257(16) 0.0525(9) 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'
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
C2 C1 C6 120.1(4)
C2 C1 H1A 120.0
C6 C1 H1A 120.0
C3 C2 C1 120.5(4)
C3 C2 H2A 119.8
C1 C2 H2A 119.8
C2 C3 C4 119.9(4)
C2 C3 H3A 120.1
C4 C3 H3A 120.1
C3 C4 C5 120.2(4)
C3 C4 H4A 119.9
C5 C4 H4A 119.9
C6 C5 C4 120.2(4)
C6 C5 H5A 119.9
C4 C5 H5A 119.9
C5 C6 C1 119.2(3)
C5 C6 C7 122.1(3)
C1 C6 C7 118.7(3)
O C7 C8 121.0(3)
O C7 C6 120.1(3)
C8 C7 C6 118.9(3)
C9 C8 C7 124.8(3)
C9 C8 H8A 117.6
C7 C8 H8A 117.6
C8 C9 C10 127.0(3)
C8 C9 H9A 116.5
C10 C9 H9A 116.5
C23 C10 C11 119.3(4)
C23 C10 C9 120.9(3)
C11 C10 C9 119.8(4)
C10 C11 C12 121.8(4)
C10 C11 C16 119.6(4)
C12 C11 C16 118.5(4)
C13 C12 C11 120.8(4)
C13 C12 H12A 119.6
C11 C12 H12A 119.6
C12 C13 C14 120.4(5)
C12 C13 H13A 119.8
C14 C13 H13A 119.8
C15 C14 C13 120.6(5)
C15 C14 H14A 119.7
C13 C14 H14A 119.7
C14 C15 C16 120.9(5)
C14 C15 H15A 119.5
C16 C15 H15A 119.5
C17 C16 C15 121.6(4)
C17 C16 C11 119.8(4)
C15 C16 C11 118.6(4)
C18 C17 C16 121.2(4)
C18 C17 H17A 119.4
C16 C17 H17A 119.4
C17 C18 C19 121.0(4)
C17 C18 C23 119.6(4)
C19 C18 C23 119.3(4)
C20 C19 C18 121.2(4)
C20 C19 H19A 119.4
C18 C19 H19A 119.4
C19 C20 C21 119.7(4)
C19 C20 H20A 120.1
C21 C20 H20A 120.1
C22 C21 C20 120.7(4)
C22 C21 H21A 119.6
C20 C21 H21A 119.6
C21 C22 C23 122.0(4)
C21 C22 H22A 119.0
C23 C22 H22A 119.0
C10 C23 C22 122.7(4)
C10 C23 C18 120.4(4)
C22 C23 C18 117.0(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O C7 1.221(4)
C1 C2 1.384(4)
C1 C6 1.385(4)
C1 H1A 0.9300
C2 C3 1.357(5)
C2 H2A 0.9300
C3 C4 1.372(5)
C3 H3A 0.9300
C4 C5 1.386(4)
C4 H4A 0.9300
C5 C6 1.369(4)
C5 H5A 0.9300
C6 C7 1.487(4)
C7 C8 1.473(4)
C8 C9 1.269(4)
C8 H8A 0.9300
C9 C10 1.487(4)
C9 H9A 0.9300
C10 C23 1.400(4)
C10 C11 1.412(5)
C11 C12 1.419(5)
C11 C16 1.431(5)
C12 C13 1.360(5)
C12 H12A 0.9300
C13 C14 1.414(6)
C13 H13A 0.9300
C14 C15 1.348(5)
C14 H14A 0.9300
C15 C16 1.423(5)
C15 H15A 0.9300
C16 C17 1.387(4)
C17 C18 1.380(4)
C17 H17A 0.9300
C18 C19 1.420(5)
C18 C23 1.429(4)
C19 C20 1.351(5)
C19 H19A 0.9300
C20 C21 1.415(5)
C20 H20A 0.9300
C21 C22 1.343(5)
C21 H21A 0.9300
C22 C23 1.425(4)
C22 H22A 0.9300
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
C6 C1 C2 C3 -0.8(6)
C1 C2 C3 C4 0.4(7)
C2 C3 C4 C5 0.4(7)
C3 C4 C5 C6 -0.8(6)
C4 C5 C6 C1 0.4(6)
C4 C5 C6 C7 -177.7(3)
C2 C1 C6 C5 0.3(5)
C2 C1 C6 C7 178.6(3)
C5 C6 C7 O 162.2(4)
C1 C6 C7 O -16.0(5)
C5 C6 C7 C8 -18.0(5)
C1 C6 C7 C8 163.8(3)
O C7 C8 C9 -13.1(6)
C6 C7 C8 C9 167.1(4)
C7 C8 C9 C10 179.4(3)
C8 C9 C10 C23 -80.7(5)
C8 C9 C10 C11 97.7(5)
C23 C10 C11 C12 -175.7(3)
C9 C10 C11 C12 5.9(5)
C23 C10 C11 C16 4.0(5)
C9 C10 C11 C16 -174.4(3)
C10 C11 C12 C13 -179.7(4)
C16 C11 C12 C13 0.6(5)
C11 C12 C13 C14 1.2(6)
C12 C13 C14 C15 -1.7(7)
C13 C14 C15 C16 0.3(6)
C14 C15 C16 C17 -178.0(4)
C14 C15 C16 C11 1.5(5)
C10 C11 C16 C17 -2.1(5)
C12 C11 C16 C17 177.6(3)
C10 C11 C16 C15 178.4(3)
C12 C11 C16 C15 -1.9(5)
C15 C16 C17 C18 178.9(3)
C11 C16 C17 C18 -0.6(5)
C16 C17 C18 C19 -180.0(3)
C16 C17 C18 C23 1.4(5)
C17 C18 C19 C20 179.3(4)
C23 C18 C19 C20 -2.0(5)
C18 C19 C20 C21 0.2(6)
C19 C20 C21 C22 1.0(6)
C20 C21 C22 C23 -0.4(6)
C11 C10 C23 C22 176.1(3)
C9 C10 C23 C22 -5.5(5)
C11 C10 C23 C18 -3.3(5)
C9 C10 C23 C18 175.1(3)
C21 C22 C23 C10 179.2(4)
C21 C22 C23 C18 -1.4(5)
C17 C18 C23 C10 0.6(5)
C19 C18 C23 C10 -178.1(3)
C17 C18 C23 C22 -178.8(3)
C19 C18 C23 C22 2.5(5)
