Unravelling substitution effects on charge transfer characteristics in cocrystals of pyrene based donors and 3,5-dinitrobenzoic acid
Mandal, Arkalekha; Rissanen, Kari; Mal, Prasenjit; CrystEngComm 21 (2019) 4401–; doi:10.1039/C9CE00561G

data_7232924
_publ_section_title
;
 Unravelling substitution effects on charge transfer characteristics in
 cocrystals of pyrene based donors and 3,5-dinitrobenzoic acid
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              4401
_journal_paper_doi               10.1039/C9CE00561G
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C25 H18 N2 O7'
_chemical_formula_weight         458.41
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
;
2019-06-19 deposited with the CCDC.    2019-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                96.283(5)
_cell_angle_beta                 95.365(5)
_cell_angle_gamma                103.343(6)
_cell_formula_units_Z            2
_cell_length_a                   6.6108(5)
_cell_length_b                   9.5147(7)
_cell_length_c                   17.1651(10)
_cell_measurement_reflns_used    3703
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      4.82
_cell_volume                     1036.32(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
'D8 Quest (Photon II detector/ Chi and Kappa scans)'
_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  0.0749
_diffrn_reflns_av_sigmaI/netI    0.0830
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11315
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         4.82
_exptl_absorpt_coefficient_mu    0.109
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         3703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+0.0900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1535
_reflns_number_gt                2282
_reflns_number_total             3703
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ce00561g2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7232924--7232926.cif.'
_cod_original_cell_volume        1036.32(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7232924