Synthesis and Fluorescence Characterization of MEHPPV Oligomers
Andrew J. Tilley; Stephen M. Danczak; Christine Browne; Timothy Young; Tina Tan; Kenneth P. Ghiggino; Trevor A. Smith; Jonathan White; Journal of Organic Chemistry 76 (2011) 3372–3380; doi:10.1021/jo200336m

data_4026270
_publ_section_title
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 Synthesis and Fluorescence Characterization of MEHPPV Oligomers
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3372
_journal_page_last               3380
_journal_paper_doi               10.1021/jo200336m
_journal_volume                  76
_journal_year                    2011
_chemical_formula_sum            'C37 H48 O4'
_chemical_formula_weight         556.75
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.274(13)
_cell_angle_beta                 79.914(14)
_cell_angle_gamma                80.603(14)
_cell_formula_units_Z            2
_cell_length_a                   7.3168(12)
_cell_length_b                   14.561(2)
_cell_length_c                   15.378(3)
_cell_measurement_reflns_used    1677
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      73.8636
_cell_measurement_theta_min      2.9163
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_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
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_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
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_diffrn_reflns_av_sigmaI/netI    0.1780
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10298
_diffrn_reflns_theta_full        67.48
_diffrn_reflns_theta_max         67.48
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_description       needle
_exptl_crystal_F_000             604
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_exptl_crystal_size_mid          0.0392
_exptl_crystal_size_min          0.0220
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.672
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         5640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.672
_refine_ls_R_factor_all          0.1811
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0815P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1696
_reflns_number_gt                1696
_reflns_number_total             5640
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo200336m_si_002.cif
_cod_data_source_block           jmwat5
_cod_original_cell_volume        1591.4(4)
_cod_database_code               4026270