Spectrophotometric and photocatalytic studies of H-bonded charge transfer complex of oxalic acid with imidazole: single crystal XRD, experimental and DFT/TD-DFT studies
Khan, Ishaat M.; Alam, Kehkashan; Alam, Mohammad Jane; Ahmad, Musheer; New Journal of Chemistry 43 (2019) 9039–; doi:10.1039/C9NJ00332K

data_7058262
_publ_section_title
;
 Spectrophotometric and photocatalytic studies of H-bonded charge transfer
 complex of oxalic acid with imidazole: single crystal XRD, experimental
 and DFT/TD-DFT studies
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9039
_journal_paper_doi               10.1039/C9NJ00332K
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C5 H6 N2 O4'
_chemical_formula_weight         158.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-12-26 deposited with the CCDC.    2019-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.106(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.6945(6)
_cell_length_b                   17.5460(18)
_cell_length_c                   6.6210(7)
_cell_measurement_temperature    273(2)
_cell_volume                     635.58(12)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7309
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         3.407
_exptl_absorpt_coefficient_mu    0.145
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0170P)^2^+0.6828P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0964
_reflns_Friedel_coverage         0.000
_reflns_number_gt                968
_reflns_number_total             1112
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj00332k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7058262.cif.'
_cod_database_code               7058262
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.979
_shelx_estimated_absorpt_t_min   0.961
_shelx_res_checksum              69344