#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:21:57 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301837 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/07/4310738.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_4310738
loop_
_publ_author_name
'Parbati Sengupta'
'Hongming Zhang'
'David Y. Son'
_publ_section_title
;
 Spacer Flexibility in Bis(pyridyl) Ligands: Chelating Organosilicon
 Pyridylethynyl Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1828
_journal_page_last               1830
_journal_paper_doi               10.1021/ic0352405
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C19 H20 Ag F3 N2 O4 S Si2'
_chemical_formula_weight         593.48
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.419(6)
_cell_angle_beta                 97.560(4)
_cell_angle_gamma                109.066(7)
_cell_formula_units_Z            2
_cell_length_a                   9.117(1)
_cell_length_b                   10.123(1)
_cell_length_c                   14.956(1)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      10.0
_cell_volume                     1236.3(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker XSCANS'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_av_sigmaI/netI    0.033
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5161
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        10.33
_diffrn_standards_interval_count 147
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   '\y scan'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.34
_refine_diff_density_rms         0.06
_refine_ls_extinction_coef       0.0015(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.047
_refine_ls_R_factor_gt           0.035
_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)+(0.0482P)²+0.4473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.088
_refine_ls_wR_factor_ref         0.093
_reflns_number_gt                3499
_reflns_number_total             4280
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0352405si20040128_024746_2.cif
_cod_data_source_block           ML1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+0.4473P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+0.4473P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2021-04-13
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum        'C38 H40 Ag2 F6 N4 O8 S2 Si4'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     1186.96
_cod_database_code               4310738
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag 0.47846(3) 0.81217(3) 0.599928(19) 0.05667(13) Uani 1 d . . .
Si1 Si 0.69364(13) 0.79112(12) 0.91536(8) 0.0612(3) Uani 1 d . . .
Si2 Si 0.35441(12) 0.57868(11) 0.88448(7) 0.0541(2) Uani 1 d . . .
O1 O 0.5421(3) 0.6718(3) 0.9349(2) 0.0748(8) Uani 1 d . . .
C1 C 0.6950(5) 0.7301(4) 0.7898(3) 0.0622(9) Uani 1 d . . .
C2 C 0.6991(4) 0.6905(4) 0.7086(3) 0.0555(8) Uani 1 d . . .
C3 C 0.2985(4) 0.6762(4) 0.8029(2) 0.0568(8) Uani 1 d . . .
C4 C 0.2677(4) 0.7524(4) 0.7596(2) 0.0527(8) Uani 1 d . . .
C5 C 0.8777(6) 0.7944(5) 0.9861(4) 0.0959(16) Uani 1 d . . .
H5A H 0.8754 0.8192 1.0517 0.144 Uiso 1 calc R . .
H5B H 0.9685 0.8660 0.9762 0.144 Uiso 1 calc R . .
H5C H 0.8848 0.6998 0.9671 0.144 Uiso 1 calc R . .
C6 C 0.6761(6) 0.9717(5) 0.9405(4) 0.0841(13) Uani 1 d . . .
H6A H 0.5767 0.9631 0.9040 0.126 Uiso 1 calc R . .
H6B H 0.7625 1.0388 0.9240 0.126 Uiso 1 calc R . .
H6C H 0.6799 1.0072 1.0064 0.126 Uiso 1 calc R . .
C7 C 0.2358(6) 0.5861(5) 0.9745(3) 0.0809(13) Uani 1 d . . .
H7A H 0.2667 0.5415 1.0200 0.121 Uiso 1 calc R . .
H7B H 0.1248 0.5343 0.9450 0.121 Uiso 1 calc R . .
H7C H 0.2538 0.6862 1.0055 0.121 Uiso 1 calc R . .
C8 C 0.3286(6) 0.3921(5) 0.8205(3) 0.0811(13) Uani 1 d . . .
H8A H 0.3896 0.3948 0.7728 0.122 Uiso 1 calc R . .
H8B H 0.2180 0.3370 0.7915 0.122 Uiso 1 calc R . .
H8C H 0.3648 0.3465 0.8638 0.122 Uiso 1 calc R . .
C11 C 0.7092(4) 0.6468(3) 0.6117(2) 0.0491(8) Uani 1 d . . .
N12 N 0.6268(3) 0.6907(3) 0.5507(2) 0.0487(6) Uani 1 d . . .
C13 C 0.6374(4) 0.6550(4) 0.4604(3) 0.0567(9) Uani 1 d . . .
H13 H 0.5809 0.6840 0.4174 0.068 Uiso 1 calc R . .
C14 C 0.7282(5) 0.5772(5) 0.4288(3) 0.0700(11) Uani 1 d . . .
H14 H 0.7355 0.5575 0.3660 0.084 Uiso 1 calc R . .
C15 C 0.8074(5) 0.5292(5) 0.4894(3) 0.0706(11) Uani 1 d . . .
H15 H 0.8656 0.4729 0.4682 0.085 Uiso 1 calc R . .
C16 C 0.8001(4) 0.5652(4) 0.5835(3) 0.0616(9) Uani 1 d . . .
H16 H 0.8549 0.5354 0.6268 0.074 Uiso 1 calc R . .
C21 C 0.2213(4) 0.8486(3) 0.7138(2) 0.0450(7) Uani 1 d . . .
N22 N 0.2970(3) 0.8896(3) 0.64736(19) 0.0493(6) Uani 1 d . . .
C23 C 0.2516(5) 0.9780(4) 0.6060(3) 0.0601(9) Uani 1 d . . .
H23 H 0.3035 1.0084 0.5606 0.072 Uiso 1 calc R . .
C24 C 0.1324(5) 1.0264(4) 0.6270(3) 0.0652(10) Uani 1 d . . .
H24 H 0.1037 1.0868 0.5957 0.078 Uiso 1 calc R . .
C25 C 0.0561(5) 0.9842(4) 0.6948(3) 0.0685(11) Uani 1 d . . .
H25 H -0.0248 1.0157 0.7105 0.082 Uiso 1 calc R . .
C26 C 0.1017(4) 0.8949(4) 0.7389(3) 0.0607(9) Uani 1 d . . .
H26 H 0.0525 0.8657 0.7854 0.073 Uiso 1 calc R . .
S S 0.75693(11) 1.19372(10) 0.63826(7) 0.0564(2) Uani 1 d . . .
O2 O 0.7364(4) 1.0447(3) 0.6315(2) 0.0757(8) Uani 1 d . . .
O3 O 0.6246(4) 1.2104(4) 0.58668(19) 0.0832(9) Uani 1 d . . .
O4 O 0.9084(4) 1.2806(3) 0.6303(3) 0.0902(9) Uani 1 d . . .
C9 C 0.7537(6) 1.2691(5) 0.7602(3) 0.0754(11) Uani 1 d . . .
F1 F 0.7707(5) 1.4057(3) 0.7800(2) 0.1344(14) Uani 1 d . . .
F2 F 0.8676(4) 1.2575(4) 0.81879(19) 0.1138(10) Uani 1 d . . .
F3 F 0.6166(4) 1.1984(4) 0.7795(2) 0.1153(10) Uani 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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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
N22 Ag N12 168.41(10) . . y
N22 Ag O2 106.59(10) . . y
N12 Ag O2 84.77(9) . . y
N22 Ag O3 94.41(9) . 2_676 y
N12 Ag O3 86.58(9) . 2_676 y
O2 Ag O3 95.55(10) . 2_676 y
O1 Si1 C1 107.95(18) . . y
O1 Si1 C6 110.8(2) . . y
C1 Si1 C6 108.3(2) . . y
O1 Si1 C5 108.49(19) . . y
C1 Si1 C5 108.3(2) . . y
C6 Si1 C5 112.8(2) . . y
O1 Si2 C8 109.5(2) . . y
O1 Si2 C7 109.0(2) . . y
C8 Si2 C7 113.2(2) . . y
O1 Si2 C3 106.03(16) . . y
C8 Si2 C3 111.31(19) . . y
C7 Si2 C3 107.51(19) . . y
Si1 O1 Si2 137.89(18) . . y
C2 C1 Si1 178.6(4) . . y
C1 C2 C11 178.0(4) . . y
C4 C3 Si2 172.4(3) . . y
C3 C4 C21 174.3(4) . . y
N12 C11 C16 122.4(3) . . ?
N12 C11 C2 116.2(3) . . ?
C16 C11 C2 121.4(3) . . ?
C13 N12 C11 117.5(3) . . ?
C13 N12 Ag 122.3(2) . . ?
C11 N12 Ag 120.1(2) . . ?
N12 C13 C14 122.7(4) . . ?
C15 C14 C13 119.8(4) . . ?
C14 C15 C16 119.0(3) . . ?
C15 C16 C11 118.6(4) . . ?
N22 C21 C26 122.2(3) . . ?
N22 C21 C4 118.3(3) . . ?
C26 C21 C4 119.5(3) . . ?
C23 N22 C21 117.1(3) . . ?
C23 N22 Ag 118.9(2) . . ?
C21 N22 Ag 123.9(2) . . ?
N22 C23 C24 123.5(4) . . ?
C23 C24 C25 119.0(3) . . ?
C26 C25 C24 118.6(3) . . ?
C25 C26 C21 119.6(3) . . ?
O4 S O3 115.7(2) . . ?
O4 S O2 114.62(19) . . ?
O3 S O2 114.2(2) . . ?
O4 S C9 103.6(2) . . ?
O3 S C9 103.16(19) . . ?
O2 S C9 103.2(2) . . ?
S O2 Ag 131.07(17) . . ?
F1 C9 F2 108.2(4) . . ?
F1 C9 F3 106.8(4) . . ?
F2 C9 F3 106.8(4) . . ?
F1 C9 S 112.3(3) . . ?
F2 C9 S 111.2(3) . . ?
F3 C9 S 111.3(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
Ag N22 2.180(3) . y
Ag N12 2.193(3) . y
Ag O2 2.621(3) . y
Ag O3 2.756(3) 2_676 y
Si1 O1 1.623(3) . y
Si1 C1 1.839(4) . y
Si1 C6 1.843(5) . ?
Si1 C5 1.848(5) . ?
Si2 O1 1.631(3) . y
Si2 C8 1.830(4) . ?
Si2 C7 1.838(4) . ?
Si2 C3 1.856(4) . y
C1 C2 1.197(5) . y
C2 C11 1.439(5) . ?
C3 C4 1.192(5) . ?
C4 C21 1.448(5) . ?
C11 N12 1.350(4) . ?
C11 C16 1.387(5) . ?
N12 C13 1.339(4) . ?
C13 C14 1.374(5) . ?
C14 C15 1.357(6) . ?
C15 C16 1.385(6) . ?
C21 N22 1.349(4) . ?
C21 C26 1.382(4) . ?
N22 C23 1.337(4) . ?
C23 C24 1.373(5) . ?
C24 C25 1.374(6) . ?
C25 C26 1.368(5) . ?
S O4 1.412(3) . ?
S O3 1.424(3) . ?
S O2 1.436(3) . ?
S C9 1.814(4) . ?
C9 F1 1.296(5) . ?
C9 F2 1.323(5) . ?
C9 F3 1.329(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139130140
