Molecular Packing in Unsubstituted Semiconducting Phenylenevinylene Oligomer and Polymer
Paul F. van Hutten; Jurjen Wildeman; Auke Meetsma; Georges Hadziioannou; Journal of the American Chemical Society 121 (1999) 5910–5918; doi:10.1021/ja990934r

data_4116427
_publ_contact_author_address
;
     Crystal Structure Center,
     Chemical Physics,
     Materials Science Center,
     Groningen University,
     Nijenborgh 4,
     NL-9747 AG Groningen,
     The Netherlands.
;
_publ_contact_author_email       A.Meetsma@fwn.rug.nl
_publ_contact_author_fax         '+31 50 3634441'
_publ_contact_author_name
;
   Drs. A. Meetsma
;
_publ_contact_author_phone       '+31 50 3634368'
_publ_section_title
;
 Molecular Packing in Unsubstituted Semiconducting Phenylenevinylene
 Oligomer and Polymer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5910
_journal_page_last               5918
_journal_paper_doi               10.1021/ja990934r
_journal_volume                  121
_journal_year                    1999
_chemical_compound_source        'by syntheses'
_chemical_formula_moiety         'C38 H30'
_chemical_formula_sum            'C38 H30'
_chemical_formula_weight         486.66
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             1998-11-27
_audit_creation_method           'PLATON <TABLE ACC> option'
_cell_angle_alpha                90
_cell_angle_beta                 103.349(3)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   16.072(1)
_cell_length_b                   7.538(1)
_cell_length_c                   32.914(2)
_cell_measurement_reflns_used    6082
_cell_measurement_temperature    220
_cell_measurement_theta_max      23.28
_cell_measurement_theta_min      1.91
_cell_volume                     3879.8(6)
_computing_cell_refinement       'DENZO-SMN (1997)'
_computing_data_collection       'KappaCDD Software (1998)'
_computing_data_reduction        'DENZO-SMN (1997)'
_computing_molecular_graphics
;
 PLUTO (Meetsma, 1997)
 ORTEP (Burnett et al., 1996)
 PLATON (Spek, 1994, 1996)
;
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
 DIRDIF-97 (Beurskens et al., 1997)
;
_diffrn_ambient_temperature      220
_diffrn_measurement_device_type
;
     Nonius Kappa CCD diffractometer
;
_diffrn_measurement_method       'area detector'
_diffrn_radiation_detector
;
     CCD Area detector
;
_diffrn_radiation_monochromator  'perpendicular mounted graphite'
_diffrn_radiation_source         'fine focus sealed Philips Mo tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1744
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            6082
_diffrn_reflns_reduction_process
;
 Data processing and scaling was carried out using DENZO-SMN
 (Otwinowski  & Minor(1997)).
Scaling includes corrections for decay and absorption and reduced to
Fo2.

;
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    .07
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         .574
_refine_diff_density_min         -.335
_refine_diff_density_rms         .065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         5580
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.882
_refine_ls_R_factor_all          0.2380
_refine_ls_R_factor_gt           0.0917
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2114
_refine_ls_wR_factor_ref         0.2632
_reflns_number_gt                1765
_reflns_number_total             5580
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja990934r.cif
_cod_data_source_block           c57h45
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value ' none' changed to 'none'
according to the built-in table from CIF Core 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4116427