(C<sub>5</sub>N<sub>2</sub>H<sub>7</sub>)IO<sub>2</sub>F<sub>2</sub> and (C<sub>3</sub>N<sub>6</sub>H<sub>8</sub>)(IO<sub>2</sub>F<sub>2</sub>)<sub>2</sub>: two new organic-inorganic hybrid fluoroiodate birefringent crystals.
Yuan, Si; Hu, Chun-Li; Mao, Jiang-Gao; Dalton transactions (Cambridge, England : 2003) 54 (2025) 8667–8672; doi:10.1039/d5dt00524h

data_7718567
_publ_section_title
;
 (C<sub>5</sub>N<sub>2</sub>H<sub>7</sub>)IO<sub>2</sub>F<sub>2</sub> and
 (C<sub>3</sub>N<sub>6</sub>H<sub>8</sub>)(IO<sub>2</sub>F<sub>2</sub>)<sub>2</sub>:
 two new organic-inorganic hybrid fluoroiodate birefringent crystals.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8667
_journal_page_last               8672
_journal_paper_doi               10.1039/d5dt00524h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C3 H8 F4 I2 N6 O4'
_chemical_formula_weight         521.95
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2025-04-23 deposited with the CCDC.	2025-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.819(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8063(7)
_cell_length_b                   8.0742(3)
_cell_length_c                   7.2996(3)
_cell_measurement_reflns_used    2524
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.6970
_cell_measurement_theta_min      2.9570
_cell_volume                     1159.09(8)
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4029
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.018
_diffrn_reflns_theta_min         2.071
_exptl_absorpt_coefficient_mu    5.505
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.991
_exptl_crystal_description       brick
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1142
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.216
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0188
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+0.4151P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0493
_refine_ls_wR_factor_ref         0.0498
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1113
_reflns_number_total             1142
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00524h2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7718566--7718567.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7718567
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.229
_shelx_estimated_absorpt_t_max   0.340
_shelx_res_checksum              20786
_shelx_hkl_checksum              72864