Structure-function relationship exploration for enhanced thermal stability and electro-optic activity in monolithic organic NLO chromophores
Wenwei Jin; Peter V. Johnston; Delwin L. Elder; Karl T. Manner; Kerry E. Garrett; Werner Kaminsky; Ruimin Xu; Bruce H. Robinson; Larry R. Dalton; Journal of Materials Chemistry C 4 (2016) 3119–3124; doi:10.1039/C6TC00358C

data_7234657
_publ_section_title
;
 Structure-function relationship exploration for enhanced thermal
 stability and electro-optic activity in monolithic organic NLO
 chromophores
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3119
_journal_page_last               3124
_journal_paper_doi               10.1039/C6TC00358C
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C50 H63 F3 N4 O3 S2'
_chemical_formula_sum            'C50 H63 F3 N4 O3 S2'
_chemical_formula_weight         889.16
_chemical_name_common            yld_124
_chemical_name_systematic
;
 yld_124
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                105.216(17)
_cell_angle_beta                 95.622(15)
_cell_angle_gamma                91.927(16)
_cell_formula_units_Z            2
_cell_length_a                   7.905(7)
_cell_length_b                   13.915(13)
_cell_length_c                   22.51(2)
_cell_measurement_reflns_used    68
_cell_measurement_temperature    100(2)
_cell_volume                     2373(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.951
_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  0.1251
_diffrn_reflns_av_sigmaI/netI    0.2481
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14385
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.86
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  0.9983
_exptl_absorpt_correction_T_min  0.9510
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       0.027(5)
_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   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         8740
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.2711
_refine_ls_R_factor_gt           0.1484
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.005
_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          0.3505
_refine_ls_wR_factor_ref         0.4243
_reflns_number_gt                3597
_reflns_number_total             8740
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-3119.cif
_cod_data_source_block           yld_124_0m
_cod_database_code               7234657