#------------------------------------------------------------------------------
#$Date: 2017-09-22 08:02:16 +0300 (Fri, 22 Sep 2017) $
#$Revision: 201167 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/73/1547306.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_1547306
loop_
_publ_author_name
'Stefan, Mihaela Corina'
'Du, Jia'
'Bulumulla, Chandima'
'Mejia, Israel'
'McCandless, Gregory T.'
'Biewer, Michael C.'
_publ_section_title
;
 Evaluation of (E)-1,2-di(furan-2-yl)ethene as building unit in
 diketopyrrolopyrrole alternating copolymers for transistors
;
_journal_name_full               'Polym. Chem.'
_journal_paper_doi               10.1039/C7PY01373F
_journal_year                    2017
_chemical_formula_moiety         'C10 H8 O2'
_chemical_formula_sum            'C10 H8 O2'
_chemical_formula_weight         160.16
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-12 deposited with the CCDC.
2017-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.490(3)
_cell_length_b                   11.322(4)
_cell_length_c                   7.377(4)
_cell_measurement_reflns_used    2635
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.37
_cell_measurement_theta_min      2.80
_cell_volume                     792.6(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Bruker Kappa D8 Quest CMOS diffractometer (with an Oxford Cryostreams cooler)
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'HELIOS optics monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7653
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.582
_diffrn_reflns_theta_min         2.801
_diffrn_source                   'I\mS microfocus tube'
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_description       fragment
_exptl_crystal_F_000             336
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Hexane'
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0615
_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/[\s^2^(Fo^2^)+(0.0391P)^2^+0.6920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1262
_reflns_Friedel_coverage         0.000
_reflns_number_gt                869
_reflns_number_total             1224
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7py01373f2.cif
_cod_data_source_block           scd0861
_cod_database_code               1547306
_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   0.994
_shelx_res_file
;

    shelx.res created by SHELXL-2014/7


TITL scd0861_a.res in Pbcn
CELL  0.71073   9.48989  11.32185   7.37733   90.000   90.000   90.000
ZERR    4.000   0.00332   0.00447   0.00391    0.000    0.000    0.000
rem
rem  Component                Vol
rem     1.1(1)             792.64
rem
LATT 1
SYMM 1/2-X, 1/2-Y, 1/2+Z
SYMM -X, Y, 1/2-Z
SYMM 1/2+X, 1/2-Y, -Z
SFAC C  H  O
UNIT 40  32  8
ACTA
BOND $H
FMAP 2
LIST 4
TEMP -183
SIZE 0.06 0.06 0.24
L.S. 20
PLAN 5
rem  PLAT031_ALERT_4_B Refined Extinction Parameter within Range .. 1.000 Sigma
WGHT    0.039100    0.692000
FVAR       0.65436
O1    3    0.678820    0.341388    0.590015    11.00000    0.01338    0.01309 =
         0.01793    0.00163    0.00181    0.00104
C5    1    0.562411    0.511305    0.460715    11.00000    0.01424    0.01072 =
         0.01029   -0.00218   -0.00293   -0.00057
AFIX  43
H5    2    0.569336    0.579949    0.387197    11.00000   -1.20000
AFIX   0
C4    1    0.686112    0.439360    0.479680    11.00000    0.01532    0.01113 =
         0.01036   -0.00166   -0.00085   -0.00045
C3    1    0.818323    0.447728    0.407986    11.00000    0.01452    0.01703 =
         0.01450   -0.00005    0.00191   -0.00150
AFIX  43
H3    2    0.851614    0.507142    0.327771    11.00000   -1.20000
AFIX   0
C2    1    0.896873    0.350112    0.476673    11.00000    0.01378    0.01996 =
         0.01898   -0.00428    0.00023    0.00303
AFIX  43
H2    2    0.992428    0.331624    0.450817    11.00000   -1.20000
AFIX   0
C1    1    0.809042    0.289362    0.585281    11.00000    0.01675    0.01549 =
         0.02029   -0.00201   -0.00189    0.00630
AFIX  43
H1    2    0.833959    0.219847    0.649886    11.00000   -1.20000
AFIX   0
HKLF 4

REM  scd0861_a.res in Pbcn
REM R1 =  0.0615 for     869 Fo > 4sig(Fo)  and  0.0990 for all    1224 data
REM     55 parameters refined using      0 restraints

END

WGHT      0.0391      0.6920

REM Highest difference peak  0.279,  deepest hole -0.300,  1-sigma level  0.065
Q1    1   0.6154  0.4493  0.4256  11.00000  0.05    0.28
Q2    1   0.7389  0.4394  0.4124  11.00000  0.05    0.28
Q3    1   0.7578  0.4755  0.4663  11.00000  0.05    0.25
Q4    1   0.6307  0.4878  0.5034  11.00000  0.05    0.25
Q5    1   0.8059  0.2366  0.6883  11.00000  0.05    0.24
;
_shelx_res_checksum              44423
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
O1 O 0.67882(12) 0.34139(10) 0.59001(15) 0.0148(3) Uani 1 1 d . .
C5 C 0.56241(16) 0.51130(14) 0.4607(2) 0.0117(3) Uani 1 1 d . .
H5 H 0.5693 0.5799 0.3872 0.014 Uiso 1 1 calc R U
C4 C 0.68611(17) 0.43936(13) 0.4797(2) 0.0123(3) Uani 1 1 d . .
C3 C 0.81832(18) 0.44773(15) 0.4080(2) 0.0153(3) Uani 1 1 d . .
H3 H 0.8516 0.5071 0.3278 0.018 Uiso 1 1 calc R U
C2 C 0.89687(18) 0.35011(15) 0.4767(2) 0.0176(4) Uani 1 1 d . .
H2 H 0.9924 0.3316 0.4508 0.021 Uiso 1 1 calc R U
C1 C 0.80904(18) 0.28936(15) 0.5853(2) 0.0175(4) Uani 1 1 d . .
H1 H 0.8340 0.2198 0.6499 0.021 Uiso 1 1 calc R U
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
O1 0.0134(6) 0.0131(5) 0.0179(5) 0.0016(4) 0.0018(5) 0.0010(5)
C5 0.0142(7) 0.0107(7) 0.0103(6) -0.0022(6) -0.0029(6) -0.0006(6)
C4 0.0153(8) 0.0111(7) 0.0104(6) -0.0017(6) -0.0009(6) -0.0005(6)
C3 0.0145(8) 0.0170(8) 0.0145(7) -0.0001(6) 0.0019(7) -0.0015(7)
C2 0.0138(8) 0.0200(8) 0.0190(8) -0.0043(7) 0.0002(7) 0.0030(7)
C1 0.0167(9) 0.0155(8) 0.0203(8) -0.0020(7) -0.0019(7) 0.0063(7)
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
C1 O1 C4 106.61(13) .
C5 C5 C4 124.81(19) 5_666
C5 C5 H5 117.6 5_666
C4 C5 H5 117.6 .
C3 C4 O1 109.33(14) .
C3 C4 C5 132.42(15) .
O1 C4 C5 118.25(14) .
C4 C3 C2 106.80(14) .
C4 C3 H3 126.6 .
C2 C3 H3 126.6 .
C1 C2 C3 106.50(15) .
C1 C2 H2 126.8 .
C3 C2 H2 126.8 .
C2 C1 O1 110.76(15) .
C2 C1 H1 124.6 .
O1 C1 H1 124.6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.369(2) .
O1 C4 1.3776(19) .
C5 C5 1.343(3) 5_666
C5 C4 1.436(2) .
C5 H5 0.9500 .
C4 C3 1.365(2) .
C3 C2 1.426(2) .
C3 H3 0.9500 .
C2 C1 1.345(2) .
C2 H2 0.9500 .
C1 H1 0.9500 .