#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:21:18 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/82/7128221.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_7128221
loop_
_publ_author_name
'Ward, Jas S.'
'Frontera, Antonio'
'Rissanen, Kari'
_publ_section_title
;
 Nucleophilic iodonium interactions (NIIs) in 2-coordinate iodine(I) and
 silver(I) complexes.
;
_journal_issue                   41
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5094
_journal_page_last               5097
_journal_paper_doi               10.1039/d1cc01505b
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C14 H18 Ag0.26 I0.74 N2, F6 P'
_chemical_formula_sum            'C14 H18 Ag0.26 F6 I0.74 N2 P'
_chemical_formula_weight         481.23
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-02-24 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.654(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8384(6)
_cell_length_b                   10.2312(4)
_cell_length_c                   15.1646(6)
_cell_measurement_reflns_used    2161
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      76.4620
_cell_measurement_theta_min      3.0560
_cell_volume                     1729.74(14)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00 -12.00   1.00    1.00    --  -41.65 125.00 -60.00   27
  2  ω    -80.00  -6.00   1.00    1.00    --  -41.65 125.00  30.00   74
  3  ω    -19.00  29.00   1.00    1.00    --  -41.65  37.00 -60.00   48
  4  ω     29.00  90.00   1.00    1.00    --   41.65-125.00 -60.00   61
  5  ω     55.00  96.00   1.00    1.00    --  112.00 -94.00  90.00   41
  6  ω     66.00 122.00   1.00    1.00    --  112.00 178.00 -90.00   56
  7  ω     87.00 175.00   1.00    1.00    --  112.00  30.00  60.00   88
  8  ω     37.00 129.00   1.00    1.00    --  112.00 -30.00-120.00   92
  9  ω     49.00  80.00   1.00    1.00    --  112.00 -61.00-180.00   31
 10  ω    112.00 139.00   1.00    1.00    --  112.00 -61.00-180.00   27
 11  ω     29.00  98.00   1.00    1.00    --  112.00 -94.00 -90.00   69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0866244000
_diffrn_orient_matrix_UB_12      -0.0915257000
_diffrn_orient_matrix_UB_13      0.0722598000
_diffrn_orient_matrix_UB_21      0.0858873000
_diffrn_orient_matrix_UB_22      0.0019211000
_diffrn_orient_matrix_UB_23      -0.0570514000
_diffrn_orient_matrix_UB_31      0.0649832000
_diffrn_orient_matrix_UB_32      0.1195221000
_diffrn_orient_matrix_UB_33      0.0561831000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3000
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.101
_diffrn_reflns_theta_min         5.870
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.646
_exptl_absorpt_correction_T_max  0.26887
_exptl_absorpt_correction_T_min  0.17375
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_description       plate
_exptl_crystal_F_000             946
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM/TBME'
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.049
_exptl_crystal_size_rad          0.079
_refine_diff_density_max         2.176
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0380
_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)+(0.0761P)²+0.1454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1026
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1670
_reflns_number_total             1704
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01505b2.cif
_cod_data_source_block           7c_Mixed
_cod_depositor_comments
'Adding full bibliography for 7128218--7128225.cif.'
_cod_database_code               7128221
_shelxl_version_number           2014/6
_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.
;
_reflns_odcompleteness_completeness 99.07
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(I1) = Uanis(Ag1)
3. Others
 Sof(I1)=0.5*(1-FVAR(2))
 Sof(Ag1)=0.5*FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_ins_header
;
TITL OHD165_scale in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  11.838424  10.231155  15.164635  90.0000 109.6540  90.0000
ZERR    4.00   0.000562   0.000441   0.000629   0.0000   0.0051   0.0000
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H N F P I
UNIT 56.00 72.00 8.00 24.00 4.00 4.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.659
_oxdiff_exptl_absorpt_empirical_full_min 0.635
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_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 1.0000 0.3981(5) 0.7500 0.0245(4) Uani 0.74(2) 2 d S T P A 2
Ag1 Ag 1.0000 0.3767(9) 0.7500 0.0245(4) Uani 0.26(2) 2 d S T P A 1
P101 P 0.5000 0.55533(13) 0.2500 0.0282(3) Uani 1 2 d S T P . .
F102 F 0.5448(2) 0.5544(3) 0.36230(15) 0.0388(6) Uani 1 1 d . . . . .
F103 F 0.5953(2) 0.4436(3) 0.25213(19) 0.0478(7) Uani 1 1 d . . . . .
F104 F 0.5975(4) 0.6632(4) 0.2529(2) 0.0691(12) Uani 1 1 d . . . . .
N1 N 0.9204(3) 0.3821(3) 0.5933(3) 0.0282(7) Uani 1 1 d . . . . .
C2 C 0.8679(3) 0.4827(4) 0.5374(3) 0.0297(7) Uani 1 1 d . . . . .
C3 C 0.8252(3) 0.4658(4) 0.4411(3) 0.0324(8) Uani 1 1 d . . . . .
H3 H 0.7882 0.5348 0.4022 0.039 Uiso 1 1 calc R . . . .
C4 C 0.8377(4) 0.3460(5) 0.4026(3) 0.0342(9) Uani 1 1 d . . . . .
H4 H 0.8092 0.3342 0.3381 0.041 Uiso 1 1 calc R . . . .
C5 C 0.8930(3) 0.2442(4) 0.4615(3) 0.0315(8) Uani 1 1 d . . . . .
H5 H 0.9029 0.1633 0.4371 0.038 Uiso 1 1 calc R . . . .
C6 C 0.9328(3) 0.2646(4) 0.5564(3) 0.0299(8) Uani 1 1 d . . . . .
H6 H 0.9691 0.1962 0.5963 0.036 Uiso 1 1 calc R . . . .
C7 C 0.8505(4) 0.6100(4) 0.5811(4) 0.0345(10) Uani 1 1 d . . . . .
H7A H 0.8451 0.6808 0.5374 0.041 Uiso 1 1 calc R . . . .
H7B H 0.9194 0.6263 0.6367 0.041 Uiso 1 1 calc R . . . .
C8 C 0.7364(4) 0.6072(4) 0.6077(4) 0.0364(10) Uani 1 1 d . . . . .
H8A H 0.6678 0.5943 0.5524 0.055 Uiso 1 1 calc GR . . . .
H8B H 0.7284 0.6887 0.6364 0.055 Uiso 1 1 calc GR . . . .
H8C H 0.7415 0.5370 0.6508 0.055 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 -1 8 0.0246
6 1 -8 0.0246
4 -3 5 0.1315
-4 3 -5 0.1405
-2 -6 -3 0.0905
2 6 3 0.0845
4 4 5 0.0964
-4 -3 -5 0.1107
-3 -4 -5 0.0993
-4 4 -4 0.1511
5 5 0 0.0645
3 3 -9 0.0852
1 -1 -9 0.0967
-6 -4 -1 0.0894
-1 -2 9 0.1061
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
N1 I1 N1 171.7(3) . 2_756 ?
N1 Ag1 N1 177.2(5) . 2_756 ?
F102 P101 F102 179.3(2) 2_655 . ?
F103 P101 F102 89.73(14) . . ?
F103 P101 F102 89.73(14) 2_655 2_655 ?
F103 P101 F102 89.80(14) 2_655 . ?
F103 P101 F102 89.80(14) . 2_655 ?
F103 P101 F103 88.7(2) . 2_655 ?
F104 P101 F102 90.62(15) 2_655 . ?
F104 P101 F102 90.62(15) . 2_655 ?
F104 P101 F102 89.84(16) 2_655 2_655 ?
F104 P101 F102 89.84(16) . . ?
F104 P101 F103 89.7(2) . . ?
F104 P101 F103 178.4(2) 2_655 . ?
F104 P101 F103 178.4(2) . 2_655 ?
F104 P101 F103 89.7(2) 2_655 2_655 ?
F104 P101 F104 91.9(4) . 2_655 ?
C2 N1 I1 123.5(3) . . ?
C2 N1 Ag1 128.8(3) . . ?
C2 N1 C6 120.6(4) . . ?
C6 N1 I1 115.9(3) . . ?
C6 N1 Ag1 110.5(3) . . ?
N1 C2 C3 119.7(4) . . ?
N1 C2 C7 119.1(4) . . ?
C3 C2 C7 121.1(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.1(4) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 118.9(4) . . ?
C6 C5 H5 120.5 . . ?
N1 C6 C5 121.4(4) . . ?
N1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C2 C7 H7A 109.4 . . ?
C2 C7 H7B 109.4 . . ?
C2 C7 C8 111.2(3) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
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 N1 2.248(4) . ?
I1 N1 2.248(4) 2_756 ?
Ag1 N1 2.243(4) . ?
Ag1 N1 2.243(4) 2_756 ?
P101 F102 1.604(2) . ?
P101 F102 1.604(2) 2_655 ?
P101 F103 1.599(3) . ?
P101 F103 1.599(3) 2_655 ?
P101 F104 1.588(3) 2_655 ?
P101 F104 1.588(3) . ?
N1 C2 1.346(5) . ?
N1 C6 1.355(5) . ?
C2 C3 1.386(6) . ?
C2 C7 1.507(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.371(5) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.534(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6.3697 -0.7000 7.8324 0.0783 -0.9953 -0.0575
6.3697 0.7000 -7.8324 -0.0783 0.9953 0.0575
4.2541 -2.6009 4.9801 0.9664 0.0763 0.2454
-4.2541 2.6009 -4.9801 -0.9664 -0.0763 -0.2454
-2.0221 -5.6479 -3.3567 0.0992 0.0070 -0.9950
2.0221 5.6479 3.3567 -0.0992 -0.0070 0.9950
3.5749 3.5447 5.0087 0.3472 0.0281 0.9374
-3.9284 -2.6964 -5.3316 -0.4788 -0.0384 -0.8771
-3.1889 -4.2501 -4.6243 -0.2214 -0.0182 -0.9750
-3.9921 4.0029 -3.9996 -1.0012 -0.1070 -0.0057
5.0073 5.0007 -0.0003 -0.0240 0.4397 0.9231
3.0069 3.0091 -8.9903 -0.6646 0.7769 0.0500
1.0009 -0.9911 -8.9891 -0.4721 0.5969 -0.5585
-6.0053 -4.0000 -0.9996 -0.2263 -0.4664 -0.9245
-1.0056 -2.0087 8.9907 0.7464 -0.6032 0.1997
