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#$Date: 2025-07-06 19:58:37 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/85/7718566.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7718566
loop_
_publ_author_name
'Yuan, Si'
'Hu, Chun-Li'
'Mao, Jiang-Gao'
_publ_section_title
;
 (C₅N₂H₇)IO₂F₂ and
 (C₃N₆H₈)(IO₂F₂)₂:
 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            'C5 H7 F2 I N2 O2'
_chemical_formula_weight         292.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 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                 98.893(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4919(3)
_cell_length_b                   17.6990(6)
_cell_length_c                   6.3050(2)
_cell_measurement_reflns_used    3546
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.6980
_cell_measurement_theta_min      2.9530
_cell_volume                     825.99(5)
_computing_cell_refinement       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (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 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2628
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.078
_diffrn_reflns_theta_min         2.301
_exptl_absorpt_coefficient_mu    3.874
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.72
_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    2.348
_exptl_crystal_description       brick
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       0.0073(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         930
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0169
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0197P)²+0.6911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0413
_refine_ls_wR_factor_ref         0.0415
_reflns_Friedel_coverage         0.000
_reflns_number_gt                914
_reflns_number_total             930
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00524h2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7718566--7718567.cif.'
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7718566
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.258
_shelx_estimated_absorpt_t_max   0.389
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.75488(2) 0.500000 0.04188(3) 0.00789(11) Uani 1 2 d S T P . .
F1 F 0.7492(2) 0.38864(12) 0.0370(4) 0.0372(5) Uani 1 1 d . . . . .
O1 O 0.9618(3) 0.500000 0.2244(4) 0.0155(5) Uani 1 2 d S T P . .
O2 O 0.5920(3) 0.500000 0.2204(4) 0.0160(5) Uani 1 2 d S T P . .
N1 N 0.500000 0.6190(2) 0.500000 0.0200(7) Uani 1 2 d S T P . .
H1 H 0.467440 0.593616 0.611580 0.024 Uiso 1 1 d R U . . .
N2 N 0.5106(10) 0.8491(3) 0.5552(6) 0.0169(14) Uani 0.5 1 d D U P A -1
H2 H 0.512438 0.898548 0.569831 0.020 Uiso 0.5 1 calc R U P A -1
C1 C 0.500000 0.6944(2) 0.500000 0.0166(7) Uani 1 2 d DS TU P . .
C2 C 0.4533(6) 0.7288(5) 0.6868(14) 0.020(2) Uani 0.5 1 d D U P A -1
H2A H 0.416654 0.698212 0.796208 0.024 Uiso 0.5 1 calc R U P A -1
C3 C 0.5576(9) 0.8188(4) 0.3795(11) 0.0152(14) Uani 0.5 1 d D U P A -1
H3 H 0.595250 0.851315 0.274988 0.018 Uiso 0.5 1 calc R U P A -1
C4 C 0.4605(9) 0.8062(4) 0.7111(10) 0.0149(14) Uani 0.5 1 d D U P A -1
H4 H 0.430171 0.828939 0.837314 0.018 Uiso 0.5 1 calc R U P A -1
C6 C 0.5541(8) 0.7421(5) 0.3423(15) 0.021(2) Uani 0.5 1 d D U P A -1
H6 H 0.587076 0.721906 0.214262 0.025 Uiso 0.5 1 calc R U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 I1 O2 101.78(11) . . ?
O1 I1 F1 91.41(5) . 6_565 ?
O2 I1 F1 89.69(5) . 6_565 ?
O1 I1 F1 91.41(5) . . ?
O2 I1 F1 89.69(5) . . ?
F1 I1 F1 177.18(10) 6_565 . ?
C1 N1 H1 120.0 . . ?
C1 N1 H1 120.008(1) . 2_656 ?
H1 N1 H1 120.0 . 2_656 ?
C3 N2 C4 121.6(5) . . ?
C3 N2 H2 119.2 . . ?
C4 N2 H2 119.2 . . ?
N1 C1 C6 126.7(5) . . ?
N1 C1 C2 115.4(5) . . ?
C6 C1 C2 117.7(5) . . ?
C4 C2 C1 120.6(9) . . ?
C4 C2 H2A 119.7 . . ?
C1 C2 H2A 119.7 . . ?
N2 C3 C6 122.7(7) . . ?
N2 C3 H3 118.7 . . ?
C6 C3 H3 118.7 . . ?
N2 C4 C2 119.4(7) . . ?
N2 C4 H4 120.3 . . ?
C2 C4 H4 120.3 . . ?
C3 C6 C1 118.0(8) . . ?
C3 C6 H6 121.0 . . ?
C1 C6 H6 121.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 O1 1.782(2) . ?
I1 O2 1.783(2) . ?
I1 F1 1.972(2) 6_565 ?
I1 F1 1.972(2) . ?
N1 C1 1.334(5) . ?
N1 H1 0.9000 . ?
N1 H1 0.9001 2_656 ?
N2 C3 1.327(7) . ?
N2 C4 1.341(6) . ?
N2 H2 0.8800 . ?
C1 C6 1.410(8) . ?
C1 C2 1.416(8) . ?
C2 C4 1.379(8) . ?
C2 H2A 0.9500 . ?
C3 C6 1.377(8) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C6 H6 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O2 0.90 2.05 2.898(3) 156.0 2_656
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C4 175.62(18) . . . . ?
C6 C1 C2 C4 0.2(3) . . . . ?
C4 N2 C3 C6 1.6(7) . . . . ?
C3 N2 C4 C2 -1.5(5) . . . . ?
C1 C2 C4 N2 0.6(3) . . . . ?
N2 C3 C6 C1 -0.7(7) . . . . ?
N1 C1 C6 C3 -175.0(3) . . . . ?
C2 C1 C6 C3 -0.2(5) . . . . ?
