Switching of emissive and NLO properties in push-pull chromophores with crescent PPV-like structures.
Coluccini, Carmine; Sharma, Arvind K.; Caricato, Marco; Sironi, Angelo; Cariati, Elena; Righetto, Stefania; Tordin, Elisa; Botta, Chiara; Forni, Alessandra; Pasini, Dario; Physical chemistry chemical physics : PCCP 15 (2013) 1666–1674; doi:10.1039/c2cp43140h

data_7210663
_publ_section_title
;
 Switching of emissive and NLO properties in push-pull chromophores with
 crescent PPV-like structures.
;
_journal_issue                   5
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              1666
_journal_page_last               1674
_journal_paper_doi               10.1039/c2cp43140h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C22 H23 N O4'
_chemical_formula_weight         365.41
_chemical_name_common
'2-(4-Dimethylaminostylbyl)idene malonic acid dimethyl ester'
_chemical_name_systematic
;
2-(4-Dimethylaminostylbyl)idene malonic acid dimethyl ester
;
_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_date             2012-06-05T11:19:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                99.024(2)
_cell_angle_beta                 93.008(3)
_cell_angle_gamma                103.845(2)
_cell_formula_units_Z            4
_cell_length_a                   9.9310(18)
_cell_length_b                   10.0780(19)
_cell_length_c                   19.577(4)
_cell_measurement_temperature    120(2)
_cell_volume                     1870.6(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_unetI/netI     0.113
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11710
_diffrn_reflns_theta_full        23.38
_diffrn_reflns_theta_max         23.38
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         5418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.1438
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0474P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.098
_refine_ls_wR_factor_ref         0.1275
_reflns_number_gt                2709
_reflns_number_total             5418
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cp43140h.txt
_cod_data_source_block           ele105
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7210663