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_7232926
_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_moiety         '2(C16 H9 Br), C7 H4 N2 O6'
_chemical_formula_sum            'C39 H22 Br2 N2 O6'
_chemical_formula_weight         774.40
_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_date             2019-02-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-06-19 deposited with the CCDC.    2019-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                99.498(2)
_cell_angle_beta                 90.396(2)
_cell_angle_gamma                97.114(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6941(2)
_cell_length_b                   10.2148(3)
_cell_length_c                   17.2379(4)
_cell_measurement_reflns_used    22512
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.997
_cell_measurement_theta_min      1.198
_cell_volume                     1497.68(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'D8 Quest (Photon II detector/ Chi and Kappa scans)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22512
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.198
_exptl_absorpt_coefficient_mu    2.764
_exptl_crystal_colour            yelloe
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_description       needle
_exptl_crystal_F_000             776
_refine_diff_density_max         1.327
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       0.0098(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         5260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0619P)^2^+9.8682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.1691
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4610
_reflns_number_total             5260
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00561g2.cif
_cod_data_source_block           Bromopyrene
_cod_depositor_comments
'Adding full bibliography for 7232924--7232926.cif.'
_cod_database_code               7232926
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Fixed Sof: Br0A(0.6) C7CA(0.6) H7CA(0.6) C5(0.6) C7(0.6) C8(0.6) C9(0.6)
 H9(0.6) C4(0.6) H4(0.6) C0BA(0.6) H0BA(0.6) C9AA(0.6) C1BA(0.6) C3(0.6)
 H3(0.6) C2BA(0.6) C3BA(0.6) H3BA(0.6) C4BA(0.6) H4BA(0.6) C6BA(0.6) H6BA(0.6)
 C7BA(0.6) Br2(0.4) C1(0.6) H1(0.6) C3CA(0.4) H3CA(0.4) C5CA(0.4) H5CA(0.4)
 C8CA(0.4) H8CA(0.4) C10(0.4) C9CA(0.4) C0DA(0.4) H0DA(0.4) C2DA(0.4) H2DA(0.4)
 C1DA(0.4) H1DA(0.4) C6CA(0.4) C6(0.4) C2CA(0.4) C0CA(0.4) C8BA(0.4) C5BA(0.4)
 H5BA(0.4) C9BA(0.4) H9BA(0.4) C1CA(0.4) H1CA(0.4)
3.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C20(H20), C22(H22), C13(H13), C12(H12), C5AA(H5AA), C2AA(H2AA),
 C8AA(H8AA), C1AA(H1AA), C4CA(H4CA), C4AA(H4AA), C7AA(H7AA), C7CA(H7CA), C9(H9),
  C4(H4), C0BA(H0BA), C3(H3), C3BA(H3BA), C4BA(H4BA), C6BA(H6BA), C1(H1),
 C3CA(H3CA), C5CA(H5CA), C8CA(H8CA), C0DA(H0DA), C2DA(H2DA), C1DA(H1DA),
 C5BA(H5BA), C9BA(H9BA), C1CA(H1CA)
3.b Fitted hexagon refined as free rotating group:
 C10(C9CA,C0DA,C2DA,C1DA,C6CA), C6(C2CA,C0CA,C8BA,C5BA,C9BA)
3.c Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_shelx_res_checksum              2716
_olex2_submission_special_instructions 'No special instructions were received'