#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/65/7056564.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_7056564
loop_
_publ_author_name
'Budniak, Adam K.'
'Masny, Michał'
'Prezelj, Kristina'
'Grzeszkiewicz, Mikołaj'
'Gawraczyński, Jakub'
'Dobrzycki, Łukasz'
'Cyrański, Michał K.'
'Koźmiński, Wiktor'
'Mazej, Zoran'
'Fijałkowski, Karol J.'
'Grochala, Wojciech'
'Leszczyński, Piotr J.'
_publ_section_title
;
 Reconnaissance of reactivity of an Ag(ii)SO4 one-electron oxidizer
 towards naphthalene derivatives
;
_journal_issue                   19
_journal_name_full               'New J. Chem.'
_journal_page_first              10742
_journal_page_last               10749
_journal_paper_doi               10.1039/C7NJ02299A
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C20 H12 I2'
_chemical_formula_weight         506.10
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2017-07-27 deposited with the CCDC.
2017-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.7452(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.406(3)
_cell_length_b                   6.3564(6)
_cell_length_c                   9.5554(9)
_cell_measurement_reflns_used    6283
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      26.3781
_cell_measurement_theta_min      3.1049
_cell_volume                     1594.0(3)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  TRIUMPH
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10852
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.11
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    3.939
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       planar
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.018
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.345
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0205
_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/[σ²(Fo²)+(0.0200P)²+5.7347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0476
_refine_ls_wR_factor_ref         0.0538
_reflns_number_gt                1045
_reflns_number_total             1416
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj02299a2.cif
_cod_data_source_block           5
_cod_database_code               7056564
#BEGIN Tags that were not found in dictionaries:
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_posn
_atom_site_occupancy
I I1 0.20935(2) -0.00021(5) 0.79899(2) 0.02344(10) Uani d . . 1
C C1 0.02799(13) 0.1026(6) 0.7543(4) 0.0136(7) Uani d . . 1
C C2 0.04576(14) -0.0626(6) 0.6905(4) 0.0158(8) Uani d . . 1
H H2 0.0222 -0.1631 0.6362 0.019 Uiso calc U R 1
C C3 0.09788(14) -0.0877(6) 0.7031(4) 0.0166(8) Uani d . . 1
H H3 0.1092 -0.2038 0.6582 0.02 Uiso calc U R 1
C C4 0.13192(14) 0.0562(6) 0.7803(4) 0.0165(8) Uani d . . 1
C C4A 0.11623(14) 0.2342(5) 0.8468(4) 0.0145(7) Uani d . . 1
C C5 0.15036(14) 0.3921(6) 0.9243(4) 0.0183(8) Uani d . . 1
H H5 0.1856 0.3814 0.932 0.022 Uiso calc U R 1
C C6 0.13345(15) 0.5574(6) 0.9874(4) 0.0193(9) Uani d . . 1
H H6 0.1569 0.6605 1.0387 0.023 Uiso calc U R 1
C C7 0.08118(15) 0.5771(6) 0.9771(4) 0.0169(8) Uani d . . 1
H H7 0.0697 0.6924 1.0224 0.02 Uiso calc U R 1
C C8 0.04727(15) 0.4306(6) 0.9023(4) 0.0163(8) Uani d . . 1
H H8 0.0122 0.4458 0.8962 0.02 Uiso calc U R 1
C C8A 0.06294(14) 0.2559(5) 0.8331(4) 0.0137(7) Uani d . . 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'
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_site_symmetry_3
_geom_angle
C2 C1 C8A . 119.3(3)
C2 C1 C1 2_556 117.4(3)
C8A C1 C1 2_556 123.2(3)
C1 C2 C3 . 122.0(3)
C1 C2 H2 . 119.0
C3 C2 H2 . 119.0
C4 C3 C2 . 119.4(3)
C4 C3 H3 . 120.3
C2 C3 H3 . 120.3
C3 C4 C4A . 121.8(3)
C3 C4 I1 . 116.6(3)
C4A C4 I1 . 121.6(3)
C4 C4A C5 . 123.6(3)
C4 C4A C8A . 117.8(3)
C5 C4A C8A . 118.6(3)
C6 C5 C4A . 121.2(4)
C6 C5 H5 . 119.4
C4A C5 H5 . 119.4
C5 C6 C7 . 120.4(3)
C5 C6 H6 . 119.8
C7 C6 H6 . 119.8
C8 C7 C6 . 120.0(4)
C8 C7 H7 . 120.0
C6 C7 H7 . 120.0
C7 C8 C8A . 121.7(4)
C7 C8 H8 . 119.1
C8A C8 H8 . 119.1
C8 C8A C1 . 122.3(3)
C8 C8A C4A . 118.0(3)
C1 C8A C4A . 119.7(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
I1 C4 . 2.108(4)
C1 C2 . 1.372(5)
C1 C8A . 1.421(5)
C1 C1 2_556 1.512(7)
C2 C3 . 1.408(5)
C2 H2 . 0.95
C3 C4 . 1.362(5)
C3 H3 . 0.95
C4 C4A . 1.424(5)
C4A C5 . 1.425(5)
C4A C8A . 1.435(5)
C5 C6 . 1.358(5)
C5 H5 . 0.95
C6 C7 . 1.413(5)
C6 H6 . 0.95
C7 C8 . 1.363(5)
C7 H7 . 0.95
C8 C8A . 1.420(5)
C8 H8 . 0.95
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_site_symmetry_1
_geom_torsion
C8A C1 C2 C3 . 1.3(5)
C1 C1 C2 C3 2_556 -174.4(3)
C1 C2 C3 C4 . -0.3(5)
C2 C3 C4 C4A . -1.2(5)
C2 C3 C4 I1 . 178.0(3)
C3 C4 C4A C5 . -177.8(3)
I1 C4 C4A C5 . 3.0(5)
C3 C4 C4A C8A . 1.5(5)
I1 C4 C4A C8A . -177.7(2)
C4 C4A C5 C6 . -179.1(3)
C8A C4A C5 C6 . 1.6(5)
C4A C5 C6 C7 . -0.2(5)
C5 C6 C7 C8 . -0.7(5)
C6 C7 C8 C8A . 0.0(5)
C7 C8 C8A C1 . -179.8(3)
C7 C8 C8A C4A . 1.4(5)
C2 C1 C8A C8 . -179.8(3)
C1 C1 C8A C8 2_556 -4.4(5)
C2 C1 C8A C4A . -1.0(5)
C1 C1 C8A C4A 2_556 174.5(3)
C4 C4A C8A C8 . 178.5(3)
C5 C4A C8A C8 . -2.1(5)
C4 C4A C8A C1 . -0.4(5)
C5 C4A C8A C1 . 179.0(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 12334705
