Probing Atomistic Behavior To Unravel Dielectric Phenomena in Charge Transfer Cocrystals
Bhowal, Rohit; Balaraman, Anina Anju; Ghosh, Manasi; Dutta, Soma; Dey, Krishna Kishor; Chopra, Deepak; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c11459

data_4135445
_publ_section_title
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 Probing Atomistic Behavior To Unravel Dielectric Phenomena in Charge
 Transfer Cocrystals
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c11459
_journal_year                    2020
_chemical_formula_moiety         'C24 H21 N3, C12 H5 N1 O5'
_chemical_formula_sum            'C36 H26 N4 O5'
_chemical_formula_weight         594.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-10-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_cell_angle_alpha                90
_cell_angle_beta                 101.094(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0020(5)
_cell_length_b                   7.5587(2)
_cell_length_c                   25.1734(8)
_cell_measurement_reflns_used    3512
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      23.43
_cell_measurement_theta_min      2.35
_cell_volume                     2801.21(15)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16620
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.087
_diffrn_reflns_theta_max         25.087
_diffrn_reflns_theta_min         1.938
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0904 before and 0.0558 after correction.
The Ratio of minimum to maximum transmission is 0.8842.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       needle
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0075(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         4933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0587
_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^)+(0.0701P)^2^+1.3780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1564
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3424
_reflns_number_total             4933
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            CC1_100K.cif
_cod_data_source_block           cc1_100k
_cod_database_code               4135445
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.994
_shelx_estimated_absorpt_t_min   0.976
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.3 times of:
  All N(H,H) groups
2. Shared sites
{C9, C8B}
{C8, C9B}
{C1, C10B}
{C2, C11B}
{H2, H11B}
{C3, C12B}
{H3, H12B}
{C4, C7B}
{C5, C6B}
{O4, O4B}
{O3, O5B}
{O5, O3B}
{C6, C5B}
{C7, C4B}
{C12, C3B}
{H12, H3BA}
{C11, C2B}
{H11, H2BA}
{C10, C1B}
3. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(N1B)
Uanis(O1) = Uanis(O1B)
Uanis(O2) = Uanis(O2B)
Uanis(C9) = Uanis(C8B)
Uanis(C8) = Uanis(C9B)
Uanis(C1) = Uanis(C1B)
Uanis(C2) = Uanis(C2B)
Uanis(C3) = Uanis(C3B)
Uanis(C4) = Uanis(C4B)
Uanis(C5) = Uanis(C5B)
Uanis(C6) = Uanis(C6B)
Uanis(C7) = Uanis(C7B)
Uanis(C12) = Uanis(C12B)
Uanis(C11) = Uanis(C11B)
Uanis(C10) = Uanis(C10B)
Uanis(O4) = Uanis(O4B)
Uanis(O3) = Uanis(O3B)
Uanis(O5) = Uanis(O5B)
4. Others
 Sof(N1B)=Sof(O1B)=Sof(O2B)=Sof(C8B)=Sof(C9B)=Sof(C1B)=Sof(C2B)=Sof(H2BA)=
 Sof(C3B)=Sof(H3BA)=Sof(C4B)=Sof(C5B)=Sof(O3B)=Sof(O4B)=Sof(C6B)=Sof(O5B)=
 Sof(C7B)=Sof(C12B)=Sof(H12B)=Sof(C11B)=Sof(H11B)=Sof(C10B)=Sof(H10B)=1-FVAR(1)
 Sof(N1)=Sof(O1)=Sof(O2)=Sof(C9)=Sof(C8)=Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=
 Sof(H3)=Sof(C4)=Sof(C5)=Sof(O3)=Sof(O4)=Sof(C6)=Sof(O5)=Sof(C7)=Sof(C12)=
 Sof(H12)=Sof(C11)=Sof(H11)=Sof(C10)=Sof(H10)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C10B(H10B)
;
_shelx_res_checksum              48859
_shelx_hkl_checksum              62080
_olex2_submission_special_instructions 'No special instructions were received'