#------------------------------------------------------------------------------
#$Date: 2022-07-23 01:20:15 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276794 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/03/7130372.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_7130372
loop_
_publ_author_name
'Calabrese, Miriam'
'Pizzi, Andrea'
'Daolio, Andrea'
'Frontera, Antonio'
'Resnati, Giuseppe'
_publ_section_title
;
 Periodate anion as halogen bond donor: Formation of
 anion···anion dimers and other adducts
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC03191D
_journal_year                    2022
_chemical_formula_moiety         'I O4, C5 H5 N2 O2'
_chemical_formula_sum            'C5 H5 I N2 O6'
_chemical_formula_weight         316.01
_chemical_name_systematic        '3-nitropyridinium periodate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2022-04-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_audit_update_record
;
2022-04-22 deposited with the CCDC.	2022-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.643(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.6795(4)
_cell_length_b                   19.8304(14)
_cell_length_c                   8.0659(6)
_cell_measurement_reflns_used    9627
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.67
_cell_measurement_theta_min      2.66
_cell_volume                     895.60(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3(Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9764
_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         29.617
_diffrn_reflns_theta_min         3.284
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.584
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.4948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.344
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   0.7459
_exptl_transmission_factor_min   0.6088
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0208
_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/[σ²(Fo²)+(0.0175P)²+0.5343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0479
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2293
_reflns_number_total             2519
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc03191d2.cif
_cod_data_source_block           T1_CCDC2
_cod_database_code               7130372
_shelx_shelxl_version_number     2018/3
_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.
;
_exptl_absorpt_special_details
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.57174(2) 0.41818(2) 0.82813(2) 0.03339(5) Uani 1 1 d . . . . .
N1 N 0.1403(4) 0.39443(11) 0.2258(3) 0.0390(4) Uani 1 1 d . . . . .
H2 H 0.180(7) 0.4122(17) 0.138(5) 0.071(11) Uiso 1 1 d . . . . .
C3 C 0.1888(4) 0.31207(11) 0.4326(3) 0.0307(4) Uani 1 1 d . . . . .
C2 C 0.2566(4) 0.33977(12) 0.2923(3) 0.0356(5) Uani 1 1 d . . . . .
C5 C -0.1073(5) 0.39632(15) 0.4293(3) 0.0428(5) Uani 1 1 d . . . . .
C4 C 0.0043(4) 0.33976(13) 0.5032(3) 0.0385(5) Uani 1 1 d . . . . .
N2 N 0.3168(3) 0.25245(10) 0.5068(3) 0.0386(4) Uani 1 1 d . . . . .
O5 O 0.4479(4) 0.42108(11) 1.0137(3) 0.0638(6) Uani 1 1 d . . . . .
O4 O 0.4176(4) 0.46984(13) 0.6700(3) 0.0743(7) Uani 1 1 d . . . . .
O2 O 0.2326(3) 0.22152(10) 0.6138(2) 0.0518(5) Uani 1 1 d . . . . .
O1 O 0.5021(3) 0.23740(10) 0.4580(3) 0.0550(5) Uani 1 1 d . . . . .
O3 O 0.5665(4) 0.33552(11) 0.7497(3) 0.0642(6) Uani 1 1 d . . . . .
O6 O 0.8702(4) 0.44429(13) 0.8789(3) 0.0629(6) Uani 1 1 d . . . . .
C6 C -0.0362(5) 0.42362(13) 0.2893(3) 0.0397(5) Uani 1 1 d . . . . .
H5 H -0.040(5) 0.3198(15) 0.591(4) 0.049(8) Uiso 1 1 d . . . . .
H1 H 0.372(5) 0.3223(16) 0.234(4) 0.059(9) Uiso 1 1 d . . . . .
H4 H -0.227(6) 0.4173(15) 0.472(4) 0.060(10) Uiso 1 1 d . . . . .
H3 H -0.097(6) 0.4600(19) 0.245(4) 0.068(10) Uiso 1 1 d . . . . .
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'
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
O4 I1 O5 112.23(11) . . ?
O4 I1 O3 107.91(11) . . ?
O4 I1 O6 110.05(12) . . ?
O3 I1 O5 110.62(11) . . ?
O6 I1 O5 107.49(11) . . ?
O6 I1 O3 108.49(12) . . ?
C6 N1 C2 123.5(2) . . ?
C2 C3 C4 121.1(2) . . ?
C2 C3 N2 118.2(2) . . ?
C4 C3 N2 120.7(2) . . ?
N1 C2 C3 118.0(2) . . ?
C6 C5 C4 120.1(2) . . ?
C5 C4 C3 118.0(2) . . ?
O2 N2 C3 118.0(2) . . ?
O2 N2 O1 124.5(2) . . ?
O1 N2 C3 117.5(2) . . ?
N1 C6 C5 119.3(2) . . ?
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 O5 1.7580(19) . ?
I1 O4 1.751(2) . ?
I1 O3 1.756(2) . ?
I1 O6 1.754(2) . ?
N1 C2 1.334(3) . ?
N1 C6 1.332(3) . ?
C3 C2 1.370(3) . ?
C3 C4 1.387(3) . ?
C3 N2 1.463(3) . ?
C5 C4 1.374(4) . ?
C5 C6 1.373(4) . ?
N2 O2 1.220(3) . ?
N2 O1 1.221(3) . ?
