Supramolecular Network Conducting the Formation of Uniaxially Oriented Molecular Crystal of Cyano Substituted Oligo(p-phenylene vinylene) and Its Amplified Spontaneous Emission (ASE) Behavior
Li, Yupeng; Shen, Fangzhong; Wang, Huan; He, Feng; Xie, Zengqi; Zhang, Houyu; Wang, Zhiming; Liu, Linlin; Li, Feng; Hanif, Muddasir; Ye, Ling; Ma, Yuguang; Chemistry of Materials 20 (2008) 7312–; doi:10.1021/cm801427s

data_4001251
_publ_section_title
;
 Supramolecular Network Conducting the Formation of Uniaxially Oriented
 Molecular Crystal of Cyano Substituted Oligo(p-phenylene vinylene) and
 Its Amplified Spontaneous Emission (ASE) Behavior
;
_journal_issue                   23
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7312
_journal_paper_doi               10.1021/cm801427s
_journal_volume                  20
_journal_year                    2008
_chemical_formula_sum            'C60 H42 N4'
_chemical_formula_weight         818.98
_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                83.88(3)
_cell_angle_beta                 86.20(3)
_cell_angle_gamma                84.05(3)
_cell_formula_units_Z            1
_cell_length_a                   6.6429(13)
_cell_length_b                   10.541(2)
_cell_length_c                   16.573(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1145.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0802
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11257
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.331
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.043
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1390
_refine_ls_R_factor_gt           0.0644
_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^)+(0.0463P)^2^+0.3471P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1505
_reflns_number_gt                2686
_reflns_number_total             5189
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm801427s_si_002.cif
_cod_data_source_block           lyp9
_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_sg_symbol_H-M      P-1
_cod_database_code               4001251