An investigation on single crystal growth, structural, thermal and optical properties of a series of organic D–π–A push-pull materials
Gupta, Vinod Kumar; Singh, Ram Adhar; RSC Adv.  (2015) –; doi:10.1039/C5RA04907E

data_7220119
_publ_section_title
;
 An investigation on single crystal growth, structural, thermal and
 optical properties of a series of organic D--\p--A push-pull materials
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA04907E
_journal_year                    2015
_chemical_formula_moiety         chno
_chemical_formula_sum            'C14 H16 N2 O2'
_chemical_formula_weight         244.29
_chemical_melting_point          398
_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_method           SHELXL-97
_audit_update_record
;
2014-08-21 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                106.836(18)
_cell_angle_beta                 102.222(17)
_cell_angle_gamma                102.304(19)
_cell_formula_units_Z            2
_cell_length_a                   7.6022(17)
_cell_length_b                   8.3944(18)
_cell_length_c                   11.562(2)
_cell_measurement_reflns_used    1536
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0276
_cell_measurement_theta_min      3.7550
_cell_volume                     659.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.826
_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  0.0147
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5025
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.09
_diffrn_reflns_theta_min         3.78
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82741
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             260.0
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.139
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0681P)^2^+0.0185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1357
_reflns_number_gt                2017
_reflns_number_total             3538
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5ra04907e2.cif
_cod_data_source_block           d37
_cod_original_cell_volume        659.8(2)
_cod_database_code               7220119