#------------------------------------------------------------------------------
#$Date: 2022-07-23 01:20:15 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276794 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/03/7130371.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_7130371
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, C6 H6 N O2'
_chemical_formula_sum            'C6 H6 I N O6'
_chemical_formula_weight         315.02
_chemical_name_systematic        '3-carboxypyridinium periodate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-04-08
_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                 102.879(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5924(2)
_cell_length_b                   16.7630(6)
_cell_length_c                   10.0824(4)
_cell_measurement_reflns_used    9627
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.67
_cell_measurement_theta_min      2.66
_cell_volume                     921.40(6)
_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 0.984
_diffrn_measured_fraction_theta_max 0.876
_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  0.0273
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13469
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.721
_diffrn_reflns_theta_min         2.430
_exptl_absorpt_coefficient_mu    3.481
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.4948
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.271
_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   0.7468
_exptl_transmission_factor_min   0.4569
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         3476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.867
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0252
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.1153
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2624
_reflns_number_total             3476
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc03191d2.cif
_cod_data_source_block           T1_CCDC1
_cod_database_code               7130371
_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
;
1.a Aromatic/amide H refined with riding coordinates:
 C1(H8)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.47324(3) 0.37501(2) 0.06835(2) 0.03754(9) Uani 1 1 d . . . . .
O2 O 0.3550(5) 0.29066(12) 0.1381(2) 0.0564(6) Uani 1 1 d . . . . .
O3 O 0.2674(5) 0.45543(15) 0.0471(3) 0.0611(6) Uani 1 1 d . . . . .
O1 O 0.5281(6) 0.3459(2) -0.0892(3) 0.0739(9) Uani 1 1 d . . . . .
O4 O 0.7544(5) 0.39982(18) 0.1784(4) 0.0669(7) Uani 1 1 d . . . . .
C4 C 0.1049(6) 0.37900(13) 0.5363(3) 0.0376(5) Uani 1 1 d . . . . .
C6 C 0.2241(6) 0.36692(16) 0.4189(3) 0.0417(6) Uani 1 1 d . . . . .
N1 N 0.0744(5) 0.45644(16) 0.7253(3) 0.0456(5) Uani 1 1 d . . . . .
C5 C 0.1790(6) 0.44299(17) 0.6208(3) 0.0416(5) Uani 1 1 d . . . . .
C3 C -0.0786(6) 0.33016(18) 0.5607(3) 0.0459(6) Uani 1 1 d . . . . .
C1 C -0.1024(6) 0.4100(2) 0.7524(3) 0.0486(7) Uani 1 1 d . . . . .
H8 H -0.170717 0.421377 0.826291 0.058 Uiso 1 1 calc R U . . .
C2 C -0.1840(7) 0.3450(2) 0.6705(4) 0.0529(7) Uani 1 1 d . . . . .
O5 O 0.1604(5) 0.29988(13) 0.3555(2) 0.0530(6) Uani 1 1 d . . . . .
O6 O 0.3622(6) 0.41549(17) 0.3888(3) 0.0673(7) Uani 1 1 d . . . . .
H3 H 0.313(7) 0.483(2) 0.615(4) 0.055(10) Uiso 1 1 d . . . . .
H7 H 0.237(7) 0.285(2) 0.276(4) 0.067(11) Uiso 1 1 d . . . . .
H4 H -0.117(8) 0.276(3) 0.507(5) 0.075(12) Uiso 1 1 d . . . . .
H5 H -0.297(8) 0.303(3) 0.688(4) 0.067(12) Uiso 1 1 d . . . . .
H2 H 0.127(6) 0.494(2) 0.778(3) 0.040(8) 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
O3 I1 O2 111.66(13) . . ?
O3 I1 O4 111.40(14) . . ?
O1 I1 O2 107.07(12) . . ?
O1 I1 O3 110.23(15) . . ?
O1 I1 O4 108.96(15) . . ?
O4 I1 O2 107.36(14) . . ?
C5 C4 C6 118.0(3) . . ?
C5 C4 C3 119.1(3) . . ?
C3 C4 C6 122.8(3) . . ?
O5 C6 C4 112.6(3) . . ?
O6 C6 C4 122.0(3) . . ?
O6 C6 O5 125.4(3) . . ?
C5 N1 C1 122.6(3) . . ?
N1 C5 C4 119.8(3) . . ?
C4 C3 C2 120.1(3) . . ?
N1 C1 C2 119.9(3) . . ?
C1 C2 C3 118.4(3) . . ?
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 O2 1.7714(19) . ?
I1 O3 1.754(2) . ?
I1 O1 1.753(2) . ?
I1 O4 1.760(3) . ?
C4 C6 1.496(4) . ?
C4 C5 1.375(4) . ?
C4 C3 1.377(4) . ?
C6 O5 1.303(4) . ?
C6 O6 1.207(4) . ?
N1 C5 1.333(4) . ?
N1 C1 1.334(4) . ?
C3 C2 1.388(4) . ?
C1 C2 1.381(5) . ?
