Design and synthesis of 4,4'-π-conjugated[2,2']-bipyridines: a versatile class of tunable chromophores and fluorophores
Olivier Maury; Jean-Paul Guégan; Thierry Renouard; Adam Hilton; Philippe Dupau; Nicolas Sandon; Loïc Toupet; Hubert Le Bozec; New J. Chem. 25 (2001) 1553–1566; doi:10.1039/b106096c

data_7051212
_publ_section_title
;
 Design and synthesis of 4,4'-\p-conjugated[2,2']-bipyridines: a
 versatile class of tunable chromophores and fluorophores
;
_journal_issue                   12
_journal_name_full               'New J. Chem.'
_journal_page_first              1553
_journal_page_last               1566
_journal_paper_doi               10.1039/b106096c
_journal_volume                  25
_journal_year                    2001
_chemical_formula_sum            'C84 H108 N8'
_chemical_formula_weight         1229.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_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                105.67(2)
_cell_angle_beta                 99.141(10)
_cell_angle_gamma                93.40(2)
_cell_formula_units_Z            1
_cell_length_a                   11.915(3)
_cell_length_b                   12.050(4)
_cell_length_c                   13.544(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1837.8(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8401
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.065
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -2(7)
_refine_ls_extinction_coef       0.0008(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         8401
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.2044
_refine_ls_R_factor_gt           0.0776
_refine_ls_shift/su_max          0.851
_refine_ls_shift/su_mean         0.144
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2287
_refine_ls_wR_factor_ref         0.3179
_reflns_number_gt                3534
_reflns_number_total             8401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b106096c.txt
_cod_data_source_block           compound_1
_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        1837.9(8)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7051212