Tuning the strength of intramolecular charge-transfer of triene-based nonlinear optical dyes for electro-optics and optofluidic lasers
Wu, Jieyun; Wang, Wen; Gong, Chaoyang; Li, Qing; Li, Zhonghui; Deng, Guowei; Zhang, Xiaoling; Chen, Kaixin; Gong, Yuan; Chiang, Kin seng; Journal of Materials Chemistry C 5 (2017) 7472–; doi:10.1039/C7TC00958E

data_7236765
_publ_section_title
;
 Tuning the strength of intramolecular charge-transfer of triene-based
 nonlinear optical dyes for electro-optics and optofluidic lasers
;
_journal_issue                   30
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7472
_journal_paper_doi               10.1039/C7TC00958E
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C28 H28 N4 O'
_chemical_formula_weight         436.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-05-15 deposited with the CCDC.
2017-07-19 downloaded from the CCDC.
;
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_cell_angle_gamma                96.730(2)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.47
_cell_measurement_theta_min      2.28
_cell_volume                     1253.73(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker PLATFORM/SMART APEX II CCD'
_diffrn_measurement_method       '\w and \F scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
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_diffrn_reflns_limit_h_min       -7
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_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23408
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         25.781
_diffrn_reflns_theta_min         1.819
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.072
_exptl_crystal_colour            blue
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_exptl_crystal_description       IRREGULAR
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_refine_diff_density_rms         0.032
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0910
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0671P)^2^+0.0468P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1463
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2800
_reflns_number_total             4801
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc00958e2.cif
_cod_data_source_block           shelx
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_shelx_shelxl_version_number     2016/6
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