#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/68/1506844.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_1506844
loop_
_publ_author_name
'Zhang, Haiquan'
'Yang, Bing'
'Zheng, Yan'
'Yang, Guangdi'
'Ye, Ling'
'Ma, Yuguang'
'Chen, Xinfang'
'Cheng, Gang'
'Liu, Shiyong'
_publ_section_title
;
 New Biphenyl Derivative with Planar Phenyl−Phenyl Conformation in
 Crystal at Room Temperature Exhibits Highly Efficient UV Light-Emitting
;
_journal_issue                   28
_journal_name_full               'The Journal of Physical Chemistry B'
_journal_page_first              9571
_journal_paper_doi               10.1021/jp048600y
_journal_volume                  108
_journal_year                    2004
_chemical_formula_sum            'C30 H26 O4'
_chemical_formula_weight         450.51
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.61(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.2938(16)
_cell_length_b                   7.3200(17)
_cell_length_c                   12.7067(11)
_cell_measurement_reflns_used    2961
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      2.54
_cell_volume                     1201.8(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0721
_diffrn_reflns_av_sigmaI/netI    0.1063
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5035
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.9899
_exptl_absorpt_correction_T_min  0.9619
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'Higashi, T. (1995) . Program for Absorption Correction, Tokyo, Japan.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.140
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.837
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.837
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                1170
_reflns_number_total             2712
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp048600ysi20040331_043411.cif
_cod_data_source_block           zhq1a
_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1201.8(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1506844
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
O2 O 0.21588(11) 0.2535(2) 0.34347(11) 0.0492(5) Uani 1 1 d
O1 O 0.36521(11) 0.2225(2) 0.27166(12) 0.0464(4) Uani 1 1 d
C5 C 0.09442(16) 0.3070(3) 0.05350(19) 0.0411(6) Uani 1 1 d
C4 C 0.03176(15) 0.4620(3) 0.05225(17) 0.0396(5) Uani 1 1 d
C2 C 0.09650(19) 0.4785(4) 0.24823(19) 0.0540(7) Uani 1 1 d
C7 C 0.22260(16) 0.0711(3) 0.15024(18) 0.0422(6) Uani 1 1 d
C6 C 0.15797(15) 0.2372(3) 0.14907(17) 0.0395(6) Uani 1 1 d
C1 C 0.15933(16) 0.3274(3) 0.24576(17) 0.0428(6) Uani 1 1 d
C12 C 0.32433(16) 0.0657(3) 0.21549(17) 0.0409(6) Uani 1 1 d
C8 C 0.1865(2) -0.0821(3) 0.0873(2) 0.0527(7) Uani 1 1 d
C11 C 0.38801(19) -0.0848(4) 0.2164(2) 0.0520(7) Uani 1 1 d
C13 C 0.32811(17) 0.2702(3) 0.36589(18) 0.0476(6) Uani 1 1 d
C3 C 0.03321(19) 0.5430(4) 0.1517(2) 0.0550(7) Uani 1 1 d
C15 C 0.3626(3) 0.4644(5) 0.3914(3) 0.0652(8) Uani 1 1 d
C9 C 0.2499(2) -0.2331(4) 0.0886(2) 0.0608(8) Uani 1 1 d
C10 C 0.3510(2) -0.2345(4) 0.1524(2) 0.0600(7) Uani 1 1 d
C14 C 0.3685(3) 0.1387(6) 0.4579(3) 0.0703(9) Uani 1 1 d
H11 H 0.4638(18) -0.080(3) 0.2637(19) 0.061(7) Uiso 1 1 d
H8 H 0.1234(18) -0.084(3) 0.0448(18) 0.055(7) Uiso 1 1 d
H3 H -0.0059(19) 0.648(4) 0.1583(19) 0.071(8) Uiso 1 1 d
H5 H 0.1025(16) 0.253(3) -0.0123(16) 0.044(6) Uiso 1 1 d
H10 H 0.401(2) -0.339(4) 0.150(2) 0.090(9) Uiso 1 1 d
H2 H 0.1027(17) 0.546(3) 0.316(2) 0.067(7) Uiso 1 1 d
H9 H 0.2340(18) -0.334(4) 0.043(2) 0.068(8) Uiso 1 1 d
H15C H 0.3503(19) 0.504(4) 0.454(2) 0.072(9) Uiso 1 1 d
H15B H 0.3398(19) 0.536(4) 0.333(2) 0.070(9) Uiso 1 1 d
H14C H 0.359(2) 0.015(4) 0.434(2) 0.090(11) Uiso 1 1 d
H15A H 0.453(2) 0.467(4) 0.403(2) 0.109(10) Uiso 1 1 d
H14B H 0.456(3) 0.142(5) 0.479(3) 0.131(13) Uiso 1 1 d
H14A H 0.350(2) 0.177(4) 0.517(2) 0.073(10) Uiso 1 1 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O2 0.0427(9) 0.0641(11) 0.0422(9) 0.0161(8) 0.0130(7) 0.0090(8)
O1 0.0392(9) 0.0568(11) 0.0446(9) 0.0001(8) 0.0126(7) 0.0001(7)
C5 0.0390(13) 0.0413(14) 0.0434(14) 0.0005(11) 0.0105(11) 0.0024(11)
C4 0.0322(11) 0.0442(14) 0.0427(13) 0.0037(11) 0.0095(9) 0.0050(10)
C2 0.0601(15) 0.0648(18) 0.0387(14) 0.0004(13) 0.0148(12) 0.0191(14)
C7 0.0390(13) 0.0405(14) 0.0485(13) 0.0063(11) 0.0131(11) 0.0030(11)
C6 0.0354(12) 0.0383(13) 0.0455(13) 0.0067(11) 0.0108(10) 0.0023(10)
C1 0.0355(12) 0.0510(15) 0.0440(14) 0.0120(11) 0.0136(10) 0.0060(11)
C12 0.0400(13) 0.0409(14) 0.0430(13) 0.0068(10) 0.0122(11) 0.0029(11)
C8 0.0445(15) 0.0478(17) 0.0637(17) 0.0011(13) 0.0083(13) 0.0004(13)
C11 0.0461(15) 0.0559(17) 0.0543(15) 0.0081(13) 0.0123(13) 0.0129(13)
C13 0.0393(14) 0.0618(18) 0.0411(13) 0.0064(12) 0.0083(11) 0.0083(11)
C3 0.0579(16) 0.0575(18) 0.0524(16) 0.0061(13) 0.0185(13) 0.0270(13)
C15 0.074(2) 0.071(2) 0.0489(18) -0.0077(17) 0.0121(16) 0.0026(16)
C9 0.069(2) 0.0369(16) 0.080(2) -0.0037(15) 0.0257(16) 0.0023(14)
C10 0.0573(17) 0.0508(18) 0.0744(19) 0.0138(15) 0.0207(15) 0.0168(14)
C14 0.076(2) 0.086(3) 0.0485(18) 0.0183(18) 0.0130(16) 0.0297(19)
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_3
C1 O2 C13 116.90(17) .
C12 O1 C13 117.20(17) .
C6 C5 C4 122.6(2) .
C3 C4 C5 116.9(2) .
C3 C4 C4 122.0(2) 3_565
C5 C4 C4 121.1(3) 3_565
C1 C2 C3 119.3(2) .
C8 C7 C12 117.9(2) .
C8 C7 C6 122.1(2) .
C12 C7 C6 120.0(2) .
C1 C6 C5 118.1(2) .
C1 C6 C7 119.47(19) .
C5 C6 C7 122.4(2) .
C2 C1 C6 121.0(2) .
C2 C1 O2 119.2(2) .
C6 C1 O2 119.5(2) .
C11 C12 O1 119.1(2) .
C11 C12 C7 121.7(2) .
O1 C12 C7 118.88(19) .
C9 C8 C7 120.5(2) .
C10 C11 C12 119.5(2) .
O1 C13 O2 110.62(16) .
O1 C13 C15 105.1(2) .
O2 C13 C15 111.6(2) .
O1 C13 C14 111.1(2) .
O2 C13 C14 105.0(2) .
C15 C13 C14 113.6(3) .
C4 C3 C2 122.0(2) .
C8 C9 C10 120.8(3) .
C11 C10 C9 119.7(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O2 C1 1.400(2) .
O2 C13 1.457(3) .
O1 C12 1.392(3) .
O1 C13 1.441(3) .
C5 C6 1.403(3) .
C5 C4 1.406(3) .
C4 C3 1.392(3) .
C4 C4 1.502(4) 3_565
C2 C1 1.391(3) .
C2 C3 1.396(3) .
C7 C8 1.395(3) .
C7 C12 1.411(3) .
C7 C6 1.487(3) .
C6 C1 1.391(3) .
C12 C11 1.388(3) .
C8 C9 1.388(3) .
C11 C10 1.385(4) .
C13 C15 1.505(4) .
C13 C14 1.512(4) .
C9 C10 1.396(4) .
