#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:32:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180341 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/10/7201009.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_7201009
loop_
_publ_author_name
'Thomas, Reji'
'Varghese, Shinto'
'Kulkarni, G. U.'
_publ_section_title
;
 The influence of crystal packing on the solid state fluorescence
 behavior of alkyloxy substituted phenyleneethynylenes
;
_journal_issue                   25
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4401
_journal_paper_doi               10.1039/b902937k
_journal_volume                  19
_journal_year                    2009
_chemical_formula_sum            'C34 H38 O2'
_chemical_formula_weight         478.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 105.4930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.2970(2)
_cell_length_b                   22.7824(8)
_cell_length_c                   10.6411(2)
_cell_measurement_reflns_used    85
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      2
_cell_volume                     1471.11(8)
_computing_cell_refinement       HKL
_computing_data_collection       'Bruker-Nonius '
_computing_data_reduction        HKL
_computing_molecular_graphics    'Mercury (ccdc.cam.ac.uk)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker-Nonius Kappa CCD diffractometer'
_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            5968
_diffrn_reflns_theta_full        23.24
_diffrn_reflns_theta_max         23.24
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.152
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         2087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0448
_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)+(0.0757P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1237
_reflns_number_gt                1522
_reflns_number_total             2087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b902937k.txt
_cod_data_source_block           tryc
_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_cell_volume        1471.11(7)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7201009
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.82741(19) 0.05354(5) 0.91217(11) 0.0581(4) Uani 1 1 d . . .
C10 C 0.6654(3) 0.02559(7) 0.95217(15) 0.0476(4) Uani 1 1 d . . .
C9 C 0.6090(3) 0.05007(6) 1.05944(14) 0.0475(4) Uani 1 1 d . . .
C11 C 0.5551(3) -0.02436(7) 0.89386(17) 0.0506(5) Uani 1 1 d . . .
C12 C 0.8814(3) 0.03282(8) 0.79764(17) 0.0543(5) Uani 1 1 d . . .
C14 C 1.1108(3) 0.05700(8) 0.64490(19) 0.0618(5) Uani 1 1 d . . .
C13 C 1.0476(3) 0.07358(8) 0.76770(18) 0.0578(5) Uani 1 1 d . . .
C7 C 0.8267(3) 0.14280(7) 1.17297(16) 0.0574(5) Uani 1 1 d . . .
C8 C 0.7258(3) 0.10097(7) 1.12224(15) 0.0526(5) Uani 1 1 d . . .
C1 C 0.9522(3) 0.19346(7) 1.23079(17) 0.0594(5) Uani 1 1 d . . .
C6 C 1.1239(4) 0.21323(9) 1.1846(2) 0.0780(6) Uani 1 1 d . . .
C16 C 1.3327(4) 0.08437(11) 0.4861(2) 0.0764(6) Uani 1 1 d . . .
C2 C 0.9036(4) 0.22302(9) 1.3328(2) 0.0824(7) Uani 1 1 d . . .
C15 C 1.2707(4) 0.09945(9) 0.6094(2) 0.0664(5) Uani 1 1 d . . .
C3 C 1.0266(5) 0.27156(10) 1.3882(3) 0.0970(8) Uani 1 1 d . . .
C5 C 1.2450(4) 0.26230(10) 1.2410(3) 0.0915(7) Uani 1 1 d . . .
C4 C 1.1947(5) 0.29075(10) 1.3421(2) 0.0908(8) Uani 1 1 d . . .
C17 C 1.5003(5) 0.12527(14) 0.4558(3) 0.0937(8) Uani 1 1 d . . .
H12B H 0.941(3) -0.0076(8) 0.8113(14) 0.056(4) Uiso 1 1 d . . .
H6 H 1.162(3) 0.1928(9) 1.1142(19) 0.090(7) Uiso 1 1 d . . .
H14B H 1.180(3) 0.0163(8) 0.6545(16) 0.072(5) Uiso 1 1 d . . .
H11 H 0.593(3) -0.0409(7) 0.8241(16) 0.053(5) Uiso 1 1 d . . .
H12A H 0.739(3) 0.0314(7) 0.7246(17) 0.062(5) Uiso 1 1 d . . .
H15B H 1.210(3) 0.1392(9) 0.5977(17) 0.082(6) Uiso 1 1 d . . .
H13B H 1.182(3) 0.0749(8) 0.8444(18) 0.072(5) Uiso 1 1 d . . .
H14A H 0.978(3) 0.0536(7) 0.5712(18) 0.072(6) Uiso 1 1 d . . .
H13A H 0.986(3) 0.1124(8) 0.7560(15) 0.063(5) Uiso 1 1 d . . .
H15A H 1.403(4) 0.1012(9) 0.681(2) 0.091(7) Uiso 1 1 d . . .
H16B H 1.193(4) 0.0842(10) 0.415(2) 0.103(8) Uiso 1 1 d . . .
H5 H 1.367(4) 0.2731(10) 1.206(2) 0.106(8) Uiso 1 1 d . . .
H16A H 1.387(3) 0.0433(10) 0.4954(19) 0.096(7) Uiso 1 1 d . . .
H17C H 1.643(5) 0.1282(13) 0.529(3) 0.149(11) Uiso 1 1 d . . .
H17B H 1.430(4) 0.1660(14) 0.451(2) 0.139(11) Uiso 1 1 d . . .
H2 H 0.782(4) 0.2119(10) 1.368(2) 0.107(8) Uiso 1 1 d . . .
H17A H 1.543(4) 0.1146(12) 0.376(3) 0.132(9) Uiso 1 1 d . . .
H4 H 1.284(3) 0.3255(10) 1.3827(18) 0.093(6) Uiso 1 1 d . . .
H3 H 0.991(4) 0.2917(11) 1.466(3) 0.137(9) 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'
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
C10 O1 C12 118.68(12) . . ?
O1 C10 C11 124.70(15) . . ?
O1 C10 C9 116.29(13) . . ?
C11 C10 C9 119.02(15) . . ?
C11 C9 C10 119.93(14) 3_657 . ?
C11 C9 C8 120.68(14) 3_657 . ?
C10 C9 C8 119.38(14) . . ?
C10 C11 C9 121.06(16) . 3_657 ?
C10 C11 H11 119.2(10) . . ?
C9 C11 H11 119.7(10) 3_657 . ?
O1 C12 C13 108.41(14) . . ?
O1 C12 H12B 110.5(9) . . ?
C13 C12 H12B 110.3(9) . . ?
O1 C12 H12A 107.5(9) . . ?
C13 C12 H12A 112.3(9) . . ?
H12B C12 H12A 107.8(12) . . ?
C13 C14 C15 113.68(16) . . ?
C13 C14 H14B 110.2(10) . . ?
C15 C14 H14B 108.1(10) . . ?
C13 C14 H14A 110.0(10) . . ?
C15 C14 H14A 109.4(10) . . ?
H14B C14 H14A 105.0(14) . . ?
C12 C13 C14 112.92(15) . . ?
C12 C13 H13B 109.2(10) . . ?
C14 C13 H13B 110.5(10) . . ?
C12 C13 H13A 108.4(10) . . ?
C14 C13 H13A 108.0(10) . . ?
H13B C13 H13A 107.5(14) . . ?
C8 C7 C1 178.07(19) . . ?
C7 C8 C9 178.39(19) . . ?
C6 C1 C2 118.78(18) . . ?
C6 C1 C7 120.20(17) . . ?
C2 C1 C7 121.02(17) . . ?
C1 C6 C5 120.0(2) . . ?
C1 C6 H6 120.0(13) . . ?
C5 C6 H6 120.1(13) . . ?
C15 C16 C17 113.9(2) . . ?
C15 C16 H16B 106.4(12) . . ?
C17 C16 H16B 111.5(13) . . ?
C15 C16 H16A 106.9(12) . . ?
C17 C16 H16A 111.3(13) . . ?
H16B C16 H16A 106.4(18) . . ?
C1 C2 C3 120.5(2) . . ?
C1 C2 H2 122.7(14) . . ?
C3 C2 H2 116.8(14) . . ?
C16 C15 C14 114.57(18) . . ?
C16 C15 H15B 106.5(11) . . ?
C14 C15 H15B 111.1(11) . . ?
C16 C15 H15A 109.1(12) . . ?
C14 C15 H15A 108.6(12) . . ?
H15B C15 H15A 106.6(17) . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 120.7(15) . . ?
C2 C3 H3 119.0(15) . . ?
C4 C5 C6 120.3(2) . . ?
C4 C5 H5 124.0(14) . . ?
C6 C5 H5 115.7(14) . . ?
C3 C4 C5 120.1(2) . . ?
C3 C4 H4 120.4(11) . . ?
C5 C4 H4 119.5(12) . . ?
C16 C17 H17C 113.7(16) . . ?
C16 C17 H17B 104.6(15) . . ?
H17C C17 H17B 105(2) . . ?
C16 C17 H17A 113.5(16) . . ?
H17C C17 H17A 107(2) . . ?
H17B C17 H17A 113(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
O1 C10 1.3633(18) . ?
O1 C12 1.4301(19) . ?
C10 C11 1.390(2) . ?
C10 C9 1.399(2) . ?
C9 C11 1.390(2) 3_657 ?
C9 C8 1.439(2) . ?
C11 C9 1.390(2) 3_657 ?
C11 H11 0.919(16) . ?
C12 C13 1.496(2) . ?
C12 H12B 0.991(17) . ?
C12 H12A 1.016(17) . ?
C14 C13 1.512(2) . ?
C14 C15 1.515(3) . ?
C14 H14B 1.017(19) . ?
C14 H14A 0.986(19) . ?
C13 H13B 1.007(18) . ?
C13 H13A 0.961(18) . ?
C7 C8 1.191(2) . ?
C7 C1 1.441(2) . ?
C1 C6 1.377(3) . ?
C1 C2 1.380(3) . ?
C6 C5 1.395(3) . ?
C6 H6 0.96(2) . ?
C16 C15 1.505(3) . ?
C16 C17 1.506(3) . ?
C16 H16B 0.99(2) . ?
C16 H16A 0.99(2) . ?
C2 C3 1.388(3) . ?
C2 H2 0.97(2) . ?
C15 H15B 0.98(2) . ?
C15 H15A 0.97(2) . ?
C3 C4 1.353(3) . ?
C3 H3 1.02(3) . ?
C5 C4 1.363(3) . ?
C5 H5 0.97(2) . ?
C4 H4 1.00(2) . ?
C17 H17C 1.02(3) . ?
C17 H17B 1.02(3) . ?
C17 H17A 0.99(3) . ?
