#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:56:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180364 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/33/7203300.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_7203300
loop_
_publ_author_name
'Smith, Rhett C.'
'Gleason, L. Beth'
'Protasiewicz, John D.'
_publ_section_title
;
 Solution and film photoluminescence of mesityl-substituted PPVs and
 low molecular weight models
;
_journal_issue                   25
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2445
_journal_paper_doi               10.1039/b601824f
_journal_volume                  16
_journal_year                    2006
_chemical_formula_sum            'C70 H82 O2'
_chemical_formula_weight         955.36
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.921(18)
_cell_angle_beta                 97.54(3)
_cell_angle_gamma                103.68(2)
_cell_formula_units_Z            1
_cell_length_a                   9.086(3)
_cell_length_b                   10.859(3)
_cell_length_c                   16.278(4)
_cell_measurement_reflns_used    68
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      1.7
_cell_volume                     1476.0(8)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker XSCANS'
_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_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'point detector Siemens P4'
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5563
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.062
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             518
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.158
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.627
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         4578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.627
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                2630
_reflns_number_total             4578
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b601824f.txt
_cod_data_source_block           dmphx
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        1476.0(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7203300
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4612(2) -0.16639(17) 0.33400(10) 0.0551(5) Uani 1 1 d . . .
C1 C 0.1947(3) 0.1905(2) 0.29220(15) 0.0376(7) Uani 1 1 d . . .
C2 C 0.0881(3) 0.2590(2) 0.32084(16) 0.0427(7) Uani 1 1 d . . .
C3 C 0.0093(3) 0.3099(3) 0.26502(19) 0.0560(8) Uani 1 1 d . . .
H3 H -0.0600 0.3558 0.2843 0.067 Uiso 1 1 calc R . .
C4 C 0.0320(3) 0.2933(3) 0.18135(19) 0.0595(9) Uani 1 1 d . . .
H4 H -0.0219 0.3273 0.1442 0.071 Uiso 1 1 calc R . .
C5 C 0.1359(3) 0.2257(3) 0.15304(17) 0.0514(8) Uani 1 1 d . . .
H5 H 0.1513 0.2150 0.0966 0.062 Uiso 1 1 calc R . .
C6 C 0.2173(3) 0.1735(2) 0.20624(15) 0.0397(7) Uani 1 1 d . . .
C7 C 0.0557(3) 0.2737(3) 0.41073(17) 0.0455(7) Uani 1 1 d . . .
C8 C 0.1409(3) 0.3851(3) 0.48010(18) 0.0534(8) Uani 1 1 d . . .
C9 C 0.1137(4) 0.3899(3) 0.56311(19) 0.0660(9) Uani 1 1 d . . .
H9 H 0.1710 0.4628 0.6097 0.079 Uiso 1 1 calc R . .
C10 C 0.0057(4) 0.2911(4) 0.5785(2) 0.0707(10) Uani 1 1 d . . .
C11 C -0.0778(4) 0.1829(3) 0.5088(2) 0.0711(10) Uani 1 1 d . . .
H11 H -0.1517 0.1154 0.5183 0.085 Uiso 1 1 calc R . .
C12 C -0.0543(4) 0.1724(3) 0.42504(19) 0.0574(8) Uani 1 1 d . . .
C13 C 0.2618(4) 0.4958(3) 0.4669(2) 0.0808(11) Uani 1 1 d . . .
H13A H 0.3103 0.5613 0.5218 0.121 Uiso 1 1 calc R . .
H13B H 0.2138 0.5360 0.4289 0.121 Uiso 1 1 calc R . .
H13C H 0.3383 0.4605 0.4414 0.121 Uiso 1 1 calc R . .
C14 C -0.0201(5) 0.2980(3) 0.67070(19) 0.1078(14) Uani 1 1 d . . .
H14A H -0.0990 0.3414 0.6825 0.162 Uiso 1 1 calc R . .
H14B H 0.0745 0.3473 0.7119 0.162 Uiso 1 1 calc R . .
H14C H -0.0521 0.2097 0.6754 0.162 Uiso 1 1 calc R . .
C15 C -0.1464(4) 0.0488(3) 0.35137(19) 0.0896(12) Uani 1 1 d . . .
H15A H -0.1906 -0.0204 0.3750 0.134 Uiso 1 1 calc R . .
H15B H -0.0790 0.0198 0.3147 0.134 Uiso 1 1 calc R . .
H15C H -0.2275 0.0691 0.3180 0.134 Uiso 1 1 calc R . .
C16 C 0.3302(3) 0.1047(3) 0.17126(15) 0.0397(7) Uani 1 1 d . . .
C17 C 0.4860(4) 0.1730(3) 0.18695(17) 0.0496(8) Uani 1 1 d . . .
C18 C 0.5881(3) 0.1067(3) 0.15277(18) 0.0570(8) Uani 1 1 d . . .
H18 H 0.6922 0.1528 0.1633 0.068 Uiso 1 1 calc R . .
C19 C 0.5402(4) -0.0244(3) 0.10402(18) 0.0551(8) Uani 1 1 d . . .
C20 C 0.3863(4) -0.0905(3) 0.08786(17) 0.0538(8) Uani 1 1 d . . .
H20 H 0.3522 -0.1788 0.0538 0.065 Uiso 1 1 calc R . .
C21 C 0.2790(3) -0.0291(3) 0.12103(17) 0.0471(7) Uani 1 1 d . . .
C22 C 0.5455(4) 0.3167(3) 0.2421(2) 0.0844(11) Uani 1 1 d . . .
H22A H 0.5448 0.3221 0.3019 0.127 Uiso 1 1 calc R . .
H22B H 0.4802 0.3662 0.2233 0.127 Uiso 1 1 calc R . .
H22C H 0.6493 0.3531 0.2362 0.127 Uiso 1 1 calc R . .
C23 C 0.6572(4) -0.0929(3) 0.0689(2) 0.0830(11) Uani 1 1 d . . .
H23A H 0.6056 -0.1660 0.0179 0.125 Uiso 1 1 calc R . .
H23B H 0.7039 -0.1253 0.1123 0.125 Uiso 1 1 calc R . .
H23C H 0.7359 -0.0306 0.0544 0.125 Uiso 1 1 calc R . .
C24 C 0.1108(4) -0.1065(3) 0.1032(2) 0.0808(10) Uani 1 1 d . . .
H24A H 0.0793 -0.1072 0.1571 0.121 Uiso 1 1 calc R . .
H24B H 0.0971 -0.1961 0.0685 0.121 Uiso 1 1 calc R . .
H24C H 0.0489 -0.0656 0.0725 0.121 Uiso 1 1 calc R . .
C25 C 0.2777(3) 0.1430(3) 0.35574(16) 0.0474(8) Uani 1 1 d . . .
H25 H 0.2685 0.1805 0.4123 0.057 Uiso 1 1 calc R . .
C26 C 0.3617(3) 0.0595(2) 0.35047(16) 0.0488(8) Uani 1 1 d . . .
H26 H 0.3760 0.0170 0.2960 0.059 Uiso 1 1 calc R . .
C27 C 0.4347(3) 0.0293(3) 0.42647(15) 0.0394(7) Uani 1 1 d . . .
C28 C 0.4559(3) 0.1140(2) 0.51004(16) 0.0442(7) Uani 1 1 d . . .
H28 H 0.4277 0.1924 0.5173 0.053 Uiso 1 1 calc R . .
C29 C 0.4826(3) -0.0851(3) 0.41784(15) 0.0426(7) Uani 1 1 d . . .
C30 C 0.5263(4) -0.2757(3) 0.32207(16) 0.0552(8) Uani 1 1 d . . .
H30A H 0.4688 -0.3430 0.3441 0.066 Uiso 1 1 calc R . .
H30B H 0.6330 -0.2460 0.3533 0.066 Uiso 1 1 calc R . .
C31 C 0.5182(4) -0.3321(3) 0.22617(16) 0.0580(9) Uani 1 1 d . . .
H31A H 0.5718 -0.4003 0.2178 0.070 Uiso 1 1 calc R . .
H31B H 0.5725 -0.2621 0.2051 0.070 Uiso 1 1 calc R . .
C32 C 0.3558(4) -0.3913(3) 0.17208(16) 0.0616(9) Uani 1 1 d . . .
H32A H 0.3043 -0.3219 0.1759 0.074 Uiso 1 1 calc R . .
H32B H 0.2982 -0.4569 0.1954 0.074 Uiso 1 1 calc R . .
C33 C 0.3544(4) -0.4569(3) 0.07666(17) 0.0631(9) Uani 1 1 d . . .
H33A H 0.4246 -0.3950 0.0561 0.076 Uiso 1 1 calc R . .
H33B H 0.3927 -0.5340 0.0724 0.076 Uiso 1 1 calc R . .
C34 C 0.1976(4) -0.4995(3) 0.01890(18) 0.0727(10) Uani 1 1 d . . .
H34A H 0.1546 -0.4245 0.0281 0.087 Uiso 1 1 calc R . .
H34B H 0.1304 -0.5684 0.0357 0.087 Uiso 1 1 calc R . .
C35 C 0.1970(4) -0.5515(3) -0.07743(18) 0.0907(12) Uani 1 1 d . . .
H35A H 0.2629 -0.4840 -0.0949 0.136 Uiso 1 1 calc R . .
H35B H 0.0935 -0.5747 -0.1103 0.136 Uiso 1 1 calc R . .
H35C H 0.2343 -0.6286 -0.0878 0.136 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
_geom_angle_publ_flag
C29 O1 C30 117.33(19) . . ?
C2 C1 C6 119.1(2) . . ?
C2 C1 C25 116.8(2) . . ?
C6 C1 C25 124.2(2) . . ?
C3 C2 C1 119.7(2) . . ?
C3 C2 C7 119.7(2) . . ?
C1 C2 C7 120.5(2) . . ?
C4 C3 C2 121.0(3) . . ?
C3 C4 C5 119.4(3) . . ?
C6 C5 C4 121.8(3) . . ?
C5 C6 C1 119.1(2) . . ?
C5 C6 C16 118.4(2) . . ?
C1 C6 C16 122.5(2) . . ?
C12 C7 C8 120.3(2) . . ?
C12 C7 C2 119.3(3) . . ?
C8 C7 C2 120.3(3) . . ?
C9 C8 C7 118.1(3) . . ?
C9 C8 C13 120.3(3) . . ?
C7 C8 C13 121.5(3) . . ?
C10 C9 C8 122.4(3) . . ?
C9 C10 C11 118.3(3) . . ?
C9 C10 C14 121.3(3) . . ?
C11 C10 C14 120.4(3) . . ?
C10 C11 C12 121.7(3) . . ?
C11 C12 C7 119.2(3) . . ?
C11 C12 C15 119.3(3) . . ?
C7 C12 C15 121.5(3) . . ?
C17 C16 C21 119.5(3) . . ?
C17 C16 C6 120.5(2) . . ?
C21 C16 C6 120.0(3) . . ?
C16 C17 C18 119.2(3) . . ?
C16 C17 C22 120.8(3) . . ?
C18 C17 C22 120.0(3) . . ?
C19 C18 C17 122.2(3) . . ?
C20 C19 C18 118.3(3) . . ?
C20 C19 C23 121.6(3) . . ?
C18 C19 C23 120.1(3) . . ?
C19 C20 C21 121.9(3) . . ?
C20 C21 C16 119.0(3) . . ?
C20 C21 C24 120.1(3) . . ?
C16 C21 C24 120.9(3) . . ?
C26 C25 C1 134.3(2) . . ?
C25 C26 C27 123.4(2) . . ?
C29 C27 C28 117.5(2) . . ?
C29 C27 C26 121.6(2) . . ?
C28 C27 C26 120.9(2) . . ?
C29 C28 C27 121.9(2) 2_656 . ?
C28 C29 O1 123.4(2) 2_656 . ?
C28 C29 C27 120.6(2) 2_656 . ?
O1 C29 C27 116.0(2) . . ?
O1 C30 C31 107.9(2) . . ?
C30 C31 C32 114.5(3) . . ?
C31 C32 C33 112.1(2) . . ?
C34 C33 C32 113.6(3) . . ?
C33 C34 C35 114.2(3) . . ?
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 C29 1.381(3) . ?
O1 C30 1.429(3) . ?
C1 C2 1.411(3) . ?
C1 C6 1.412(3) . ?
C1 C25 1.470(3) . ?
C2 C3 1.385(3) . ?
C2 C7 1.506(3) . ?
C3 C4 1.377(3) . ?
C4 C5 1.382(4) . ?
C5 C6 1.378(3) . ?
C6 C16 1.494(3) . ?
C7 C12 1.391(4) . ?
C7 C8 1.401(3) . ?
C8 C9 1.395(4) . ?
C8 C13 1.506(4) . ?
C9 C10 1.372(4) . ?
C10 C11 1.381(4) . ?
C10 C14 1.536(4) . ?
C11 C12 1.388(4) . ?
C12 C15 1.522(4) . ?
C16 C17 1.389(4) . ?
C16 C21 1.402(3) . ?
C17 C18 1.390(4) . ?
C17 C22 1.512(3) . ?
C18 C19 1.372(4) . ?
C19 C20 1.368(4) . ?
C19 C23 1.525(4) . ?
C20 C21 1.396(4) . ?
C21 C24 1.509(4) . ?
C25 C26 1.310(3) . ?
C26 C27 1.474(3) . ?
C27 C29 1.391(3) . ?
C27 C28 1.391(3) . ?
C28 C29 1.375(3) 2_656 ?
C29 C28 1.375(3) 2_656 ?
C30 C31 1.508(3) . ?
C31 C32 1.512(4) . ?
C32 C33 1.530(3) . ?
C33 C34 1.497(4) . ?
C34 C35 1.523(4) . ?
