Novel co-crystals with π-hole interactions between iodide anions and quinoid rings involving charge transfer
Milašinović, Valentina; Molčanov, Krešimir; CrystEngComm 23 (2021) 8209–8214; doi:10.1039/D1CE01156A

data_7243825
_publ_section_title
;
 Novel co-crystals with \p-hole interactions between iodide anions and
 quinoid rings involving charge transfer
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              8209
_journal_page_last               8214
_journal_paper_doi               10.1039/D1CE01156A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C6 Br4 O2, 2(C7 H15 N2), 2(I)'
_chemical_formula_sum            'C20 H30 Br4 I2 N4 O2'
_chemical_formula_weight         931.88
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_atom_sites_solution_hydrogens   geom
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_audit_creation_date             2017-01-30T12:06:32-00:00
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_audit_update_record
;
2021-08-26 deposited with the CCDC.	2021-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.9401(2)
_cell_length_b                   13.8771(2)
_cell_length_c                   7.60550(10)
_cell_measurement_reflns_used    8072
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.916
_cell_measurement_theta_min      3.1676
_cell_volume                     1471.27(4)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
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_computing_data_collection
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
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_computing_data_reduction
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
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_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
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_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54179
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13009
_diffrn_reflns_theta_full        76.1
_diffrn_reflns_theta_max         76.1
_diffrn_reflns_theta_min         4.5
_exptl_absorpt_coefficient_mu    23.499
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.10388
_exptl_absorpt_correction_type   multi-scan
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;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
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_refine_diff_density_max         2.7
_refine_diff_density_min         -0.786
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_refine_ls_extinction_coef       0.00080(17)
_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0997P)^2^+2.3384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.166
_reflns_number_gt                1613
_reflns_number_total             1651
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1ce01156a3.cif
_cod_data_source_block           s15
_cod_depositor_comments
'Adding full bibliography for 7243821--7243826.cif.'
_cod_database_code               7243825