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_7243821
_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(C6 H9 N2), 2(I)'
_chemical_formula_sum            'C18 H18 Br4 I2 N4 O2'
_chemical_formula_weight         895.76
_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
_audit_creation_date             2019-05-29T11:16:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2021-08-26 deposited with the CCDC.	2021-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                80.126(4)
_cell_angle_beta                 77.986(5)
_cell_angle_gamma                76.607(5)
_cell_formula_units_Z            2
_cell_length_a                   7.0570(4)
_cell_length_b                   12.6851(6)
_cell_length_c                   14.8883(9)
_cell_measurement_reflns_used    6376
_cell_measurement_temperature    99(2)
_cell_measurement_theta_max      75.3170
_cell_measurement_theta_min      3.6010
_cell_volume                     1257.45(12)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      99(2)
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11628
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.311
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    27.282
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        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    2.366
_exptl_crystal_description       prism
_exptl_crystal_F_000             832.0
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.635
_refine_diff_density_min         -3.271
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1267P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1452
_reflns_number_gt                4916
_reflns_number_total             5191
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01156a3.cif
_cod_data_source_block           br4q
_cod_depositor_comments
'Adding full bibliography for 7243821--7243826.cif.'
_cod_original_cell_volume        1257.45(13)
_cod_database_code               7243821