Jacketed Poly(p-phenyleneethynylene)s: Nonaggregating Conjugated Polymers as Blue-Emitting Rods
Englert, Brian C.; Smith, Mark D.; Hardcastle, Kenneth I.; Bunz, Uwe H. F.; Macromolecules 37 (2004) 8212–; doi:10.1021/ma048535q

data_1506857
_publ_section_title
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 Jacketed Poly(p-phenyleneethynylene)s:&#x00A0; Nonaggregating Conjugated
 Polymers as Blue-Emitting Rods
;
_journal_issue                   22
_journal_name_full               Macromolecules
_journal_page_first              8212
_journal_paper_doi               10.1021/ma048535q
_journal_volume                  37
_journal_year                    2004
_chemical_formula_sum            'C86 H62 O2'
_chemical_formula_weight         1127.36
_space_group_IT_number           2
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_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                75.054(3)
_cell_angle_beta                 78.969(3)
_cell_angle_gamma                64.198(2)
_cell_formula_units_Z            2
_cell_length_a                   14.2586(19)
_cell_length_b                   15.310(2)
_cell_length_c                   17.941(2)
_cell_measurement_reflns_used    7091
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      2.30
_cell_volume                     3392.6(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47536
_diffrn_reflns_theta_full        28.51
_diffrn_reflns_theta_max         28.51
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.9872
_exptl_absorpt_correction_T_min  0.9697
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irreg
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.20
_platon_squeeze_details          ' ?'
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_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0809
_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/[\s^2^(Fo^2^)+(0.1500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2259
_refine_ls_wR_factor_ref         0.2496
_reflns_number_gt                10233
_reflns_number_total             17018
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma048535qsi20040716_102046.cif
_cod_data_source_block           20nsq
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3392.6(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1506857