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_7220122
_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         CHN
_chemical_formula_sum            'C12 H11 N3'
_chemical_formula_weight         197.24
_chemical_melting_point          454
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-17 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.572(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.9890(5)
_cell_length_b                   14.0371(12)
_cell_length_c                   9.5430(12)
_cell_measurement_reflns_used    385
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0772
_cell_measurement_theta_min      3.6182
_cell_volume                     525.28(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.799
_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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0915
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2036
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.14
_diffrn_reflns_theta_min         4.58
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76939
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             194
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.100
_refine_diff_density_min         -0.099
_refine_diff_density_rms         0.023
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -9(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.878
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1665
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.878
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0739
_reflns_number_gt                946
_reflns_number_total             1665
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5ra04907e2.cif
_cod_data_source_block           dmabmn1
_cod_original_cell_volume        525.28(10)
_cod_database_code               7220122