Crystal structure, molecular packing, FMO, NBO, nonlinear optical and optical limiting properties of an organic imidazolium diphenylacetate diphenylacetic acid single crystal
Jauhar, RO. MU.; Era, Paavai; Viswanathan, V.; Vivek, P.; Vinitha, G.; D., Velmurugan; Murugakoothan, P.; New Journal of Chemistry 42 (2018) 2439–; doi:10.1039/C7NJ03693K

data_7056870
_publ_section_title
;
 Crystal structure, molecular packing, FMO, NBO, nonlinear optical and
 optical limiting properties of an organic imidazolium diphenylacetate
 diphenylacetic acid single crystal
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2439
_journal_paper_doi               10.1039/C7NJ03693K
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         '(C14 H12 O2) + (C14 H11 O2) + (C3 H5 N2)'
_chemical_formula_sum            'C31 H28 N2 O4'
_chemical_formula_weight         492.55
_chemical_name_systematic
'imidazolium diphenylacetate diphenylacetic acid'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-30 deposited with the CCDC.
2018-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                94.105(4)
_cell_angle_beta                 100.519(4)
_cell_angle_gamma                96.335(4)
_cell_formula_units_Z            1
_cell_length_a                   6.0295(3)
_cell_length_b                   9.1751(5)
_cell_length_c                   11.9172(7)
_cell_measurement_reflns_used    4806
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      2.3
_cell_volume                     641.39(6)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16904
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.243
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       block
_exptl_crystal_F_000             260
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         2257
_refine_ls_number_restraints     589
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0848P)^2^+0.5501P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1729
_refine_ls_wR_factor_ref         0.1996
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1616
_reflns_number_total             2257
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj03693k2.cif
_cod_data_source_block           NEW
_cod_depositor_comments          'Adding full bibliography for 7056870.cif.'
_cod_database_code               7056870
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.967
_shelx_estimated_absorpt_t_max   0.975
_shelx_res_checksum              21520
_solvent_exptl_crystal_recrystallization_method ethanol