(C<sub>5</sub>H<sub>6.16</sub>N<sub>2</sub>Cl<sub>0.84</sub>)(IO<sub>2</sub>Cl<sub>2</sub>): a birefringent crystal featuring unprecedented (IO<sub>2</sub>Cl<sub>2</sub>)<sup>-</sup> anions and π-conjugated organic cations.
Chen, Qian-Qian; Hu, Chun-Li; Zhang, Ming-Zhi; Mao, Jiang-Gao; Chemical science 14 (2023) 14302–14307; doi:10.1039/d3sc05770d

data_1570374
_publ_section_title
;
 (C<sub>5</sub>H<sub>6.16</sub>N<sub>2</sub>Cl<sub>0.84</sub>)(IO<sub>2</sub>Cl<sub>2</sub>):
 a birefringent crystal featuring unprecedented
 (IO<sub>2</sub>Cl<sub>2</sub>)<sup>-</sup> anions and &#x3c0;-conjugated
 organic cations.
;
_journal_issue                   48
_journal_name_full               'Chemical science'
_journal_page_first              14302
_journal_page_last               14307
_journal_paper_doi               10.1039/d3sc05770d
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C5 H6.16 Cl2.84 I N2 O2'
_chemical_formula_weight         353.86
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-10-09 deposited with the CCDC.	2023-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                83.344(5)
_cell_angle_beta                 89.699(5)
_cell_angle_gamma                70.311(6)
_cell_formula_units_Z            2
_cell_length_a                   7.5387(5)
_cell_length_b                   8.2803(5)
_cell_length_c                   8.4979(5)
_cell_measurement_reflns_used    4545
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      29.2030
_cell_measurement_theta_min      4.0650
_cell_volume                     495.76(6)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8792
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.357
_diffrn_reflns_theta_min         3.350
_exptl_absorpt_coefficient_mu    3.962
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.370
_exptl_crystal_description       Clubbed
_exptl_crystal_F_000             335
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0239
_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^)+(0.0224P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0536
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1844
_reflns_number_total             2030
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc05770d2.cif
_cod_data_source_block           2
_cod_depositor_comments          'Adding full bibliography for 1570374.cif.'
_cod_database_code               1570374
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              27467