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_7232925
_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(C7 H4 N2 O6), 0.5(C6 H14 N2 O2), 2(C16 H11 N)'
_chemical_formula_sum            'C49 H37 N7 O13'
_chemical_formula_weight         931.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                90
_cell_angle_beta                 93.409(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1503(3)
_cell_length_b                   11.2758(3)
_cell_length_c                   35.8393(11)
_cell_measurement_reflns_used    33899
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.60
_cell_measurement_theta_min      1.14
_cell_volume                     4094.6(2)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0787
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            24101
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         1.138
_exptl_absorpt_coefficient_mu    0.112
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         3610
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0567
_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^)+(0.0577P)^2^+8.5615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1532
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2491
_reflns_number_total             3610
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00561g2.cif
_cod_data_source_block           Aminopyrene
_cod_depositor_comments
'Adding full bibliography for 7232924--7232926.cif.'
_cod_database_code               7232925
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: C34(0.5) H34A(0.5) C36(0.5) H36A(0.5) H36B(0.5) H36C(0.5) C37(0.5)
 H36D(0.5) H34B(0.5) H34C(0.5)
3.a Me refined with riding coordinates:
 C36(H36A,H36B,H36C), C37(H36D,H34B,H34C)
3.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C24(H24), C26(H26), C34(H34A), C3(H3), C4(H4), C8(H8), C9(H9),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17)
3.c X=CH2 refined with riding coordinates:
 N1(H1A,H1B)
3.d Idealised tetrahedral OH refined as rotating group:
 O18(H18)
;
_shelx_res_checksum              3658
_olex2_submission_special_instructions 'No special instructions were received'