Crystal Structures and Fluorescence Spectroscopic Properties of Cyano-Substituted Diphenylhexatrienes
Sonoda, Yoriko; Goto, Midori; Norikane, Yasuo; Azumi, Reiko; Crystal Growth & Design 14 (2014) 4781–; doi:10.1021/cg5009363

data_4511813
_publ_section_title
;
 Crystal Structures and Fluorescence Spectroscopic Properties of
 Cyano-Substituted Diphenylhexatrienes
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4781
_journal_paper_doi               10.1021/cg5009363
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C20 H14 N2'
_chemical_formula_weight         282.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                100.9800(10)
_cell_angle_beta                 91.2140(10)
_cell_angle_gamma                94.8330(10)
_cell_formula_units_Z            2
_cell_length_a                   3.9187(3)
_cell_length_b                   11.9054(10)
_cell_length_c                   16.2554(14)
_cell_measurement_reflns_used    3011
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.55
_cell_volume                     741.31(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0136
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5720
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_min         1.957
_diffrn_source                   'rotating unit'
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9978
_exptl_absorpt_correction_T_min  0.9706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_description       plate
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.400
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_exptl_crystal_size_min          0.030
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_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0619P)^2^+0.1305P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                2361
_reflns_number_total             2861
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           shelx_sonoCNpara
_cod_depositor_comments
'Adding full bibliography for 4511813--4511815.cif.'
_cod_database_code               4511813
_shelxl_version_number           2014-3
_shelx_res_checksum              87105
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