#------------------------------------------------------------------------------
#$Date: 2021-11-23 10:34:50 +0200 (Tue, 23 Nov 2021) $
#$Revision: 270822 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/07/4310737.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_4310737
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 O3 S Si2'
_chemical_formula_weight         577.48
_chemical_name_systematic
; 
 ? 
;
_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                102.897(5)
_cell_angle_beta                 97.614(4)
_cell_angle_gamma                107.907(4)
_cell_formula_units_Z            2
_cell_length_a                   8.9282(4)
_cell_length_b                   10.6108(7)
_cell_length_c                   14.3566(7)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      10.0
_cell_volume                     1231.53(13)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scanss'
_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  0.014
_diffrn_reflns_av_sigmaI/netI    0.029
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5162
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        11.43
_diffrn_standards_interval_count 147
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.045
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   '\y scans'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.24
_refine_diff_density_rms         0.05
_refine_ls_extinction_coef       0.0034(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.040
_refine_ls_R_factor_gt           0.031
_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)+(0.0388P)²+0.2987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.077
_refine_ls_wR_factor_ref         0.080
_reflns_number_gt                3610
_reflns_number_total             4271
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0352405si20040128_024746_1.cif
_cod_data_source_block           ML2
_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^)+(0.0388P)^2^+0.2987P] 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^)+(0.0388P)^2^+0.2987P] where P=(Fo^2^+2Fc^2^)/3'.

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

2021-11-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C38 H40 Ag2 F6 N4 O6 S2 Si4'
_cod_original_formula_weight         1154.96
_cod_original_formula_units_Z            1
_cod_original_cell_volume        1231.53(12)
_cod_database_code               4310737
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 0.10844(3) 0.28559(2) 0.105540(18) 0.06451(12) Uani 1 d . . .
Si1 Si 0.47375(11) 0.73716(8) 0.37030(6) 0.0624(2) Uani 1 d . . .
Si2 Si 0.24700(12) 0.64213(9) 0.43256(7) 0.0676(2) Uani 1 d . . .
C1 C 0.4781(4) 0.5777(3) 0.2884(2) 0.0614(7) Uani 1 d . . .
C2 C 0.4670(3) 0.4633(3) 0.2467(2) 0.0548(7) Uani 1 d . . .
C3 C 0.0924(4) 0.5630(3) 0.3185(3) 0.0678(8) Uani 1 d . . .
C4 C 0.0094(4) 0.5226(3) 0.2368(2) 0.0616(7) Uani 1 d . . .
C5 C 0.6662(5) 0.8198(4) 0.4630(3) 0.1008(14) Uani 1 d . . .
H5A H 0.6764 0.7593 0.5022 0.151 Uiso 1 calc R . .
H5B H 0.6672 0.9050 0.5041 0.151 Uiso 1 calc R . .
H5C H 0.7547 0.8379 0.4305 0.151 Uiso 1 calc R . .
C6 C 0.4407(5) 0.8568(4) 0.2995(3) 0.0817(10) Uani 1 d . . .
H6A H 0.5205 0.8738 0.2608 0.123 Uiso 1 calc R . .
H6B H 0.4492 0.9423 0.3439 0.123 Uiso 1 calc R . .
H6C H 0.3352 0.8161 0.2574 0.123 Uiso 1 calc R . .
C7 C 0.1896(6) 0.7708(5) 0.5179(3) 0.1078(15) Uani 1 d . . .
H7A H 0.1587 0.8299 0.4835 0.162 Uiso 1 calc R . .
H7B H 0.2797 0.8251 0.5713 0.162 Uiso 1 calc R . .
H7C H 0.1006 0.7234 0.5429 0.162 Uiso 1 calc R . .
C8 C 0.2681(6) 0.5027(5) 0.4871(3) 0.1013(14) Uani 1 d . . .
H8A H 0.1790 0.4721 0.5172 0.152 Uiso 1 calc R . .
H8B H 0.3671 0.5376 0.5354 0.152 Uiso 1 calc R . .
H8C H 0.2691 0.4267 0.4365 0.152 Uiso 1 calc R . .
C11 C 0.4639(3) 0.3272(3) 0.2009(2) 0.0498(6) Uani 1 d . . .
N12 N 0.3268(3) 0.2372(2) 0.13854(17) 0.0558(6) Uani 1 d . . .
C13 C 0.3245(4) 0.1099(3) 0.0979(2) 0.0662(8) Uani 1 d . . .
H13 H 0.2309 0.0469 0.0547 0.079 Uiso 1 calc R . .
C14 C 0.4530(5) 0.0679(3) 0.1166(2) 0.0705(9) Uani 1 d . . .
H14 H 0.4456 -0.0219 0.0870 0.085 Uiso 1 calc R . .
C15 C 0.5927(4) 0.1594(4) 0.1794(3) 0.0729(9) Uani 1 d . . .
H15 H 0.6821 0.1336 0.1924 0.087 Uiso 1 calc R . .
C16 C 0.5976(4) 0.2900(3) 0.2225(2) 0.0613(7) Uani 1 d . . .
H16 H 0.6904 0.3536 0.2662 0.074 Uiso 1 calc R . .
C21 C -0.0915(3) 0.4798(3) 0.1411(2) 0.0536(6) Uani 1 d . . .
N22 N -0.0778(3) 0.3738(2) 0.07430(18) 0.0551(6) Uani 1 d . . .
C23 C -0.1741(4) 0.3326(3) -0.0149(2) 0.0679(8) Uani 1 d . . .
H23 H -0.1680 0.2591 -0.0617 0.081 Uiso 1 calc R . .
C24 C -0.2820(4) 0.3951(4) -0.0399(3) 0.0804(10) Uani 1 d . . .
H24 H -0.3485 0.3625 -0.1021 0.096 Uiso 1 calc R . .
C25 C -0.2906(4) 0.5047(4) 0.0269(3) 0.0753(9) Uani 1 d . . .
H25 H -0.3596 0.5500 0.0100 0.090 Uiso 1 calc R . .
C26 C -0.1957(4) 0.5475(3) 0.1199(3) 0.0661(8) Uani 1 d . . .
H26 H -0.2017 0.6203 0.1674 0.079 Uiso 1 calc R . .
S S -0.10655(10) -0.06279(8) 0.15025(6) 0.0654(2) Uani 1 d . . .
O2 O -0.0918(3) 0.0697(2) 0.1364(2) 0.0863(7) Uani 1 d . . .
O3 O -0.0265(3) -0.1362(3) 0.09172(17) 0.0824(7) Uani 1 d . . .
O4 O -0.2632(3) -0.1441(3) 0.1547(2) 0.1012(9) Uani 1 d . . .
C9 C 0.0128(7) -0.0204(5) 0.2736(3) 0.0951(12) Uani 1 d . . .
F1 F 0.1655(4) 0.0577(4) 0.28081(19) 0.1346(11) Uani 1 d . . .
F2 F -0.0451(5) 0.0473(4) 0.3375(2) 0.1615(14) Uani 1 d . . .
F3 F 0.0150(5) -0.1308(4) 0.2982(2) 0.1580(14) 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'
Si Si 0.0817 0.0704 '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'
O O 0.0106 0.0060 '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'
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
N12 Ag N22 168.86(8) . . y
N12 Ag O2 97.22(8) . . y
N22 Ag O2 93.62(8) . . y
N12 Ag O3 94.69(8) . 2 y
N22 Ag O3 88.42(8) . 2 y
O2 Ag O3 87.01(8) . 2 y
C1 Si1 C5 108.80(17) . . y
C1 Si1 C6 110.89(16) . . y
C5 Si1 C6 110.94(19) . . y
C1 Si1 Si2 99.42(11) . . y
C5 Si1 Si2 114.61(16) . . y
C6 Si1 Si2 111.59(14) . . y
C3 Si2 C7 109.8(2) . . y
C3 Si2 C8 108.54(18) . . y
C7 Si2 C8 111.6(2) . . y
C3 Si2 Si1 99.99(12) . . y
C7 Si2 Si1 114.79(15) . . y
C8 Si2 Si1 111.43(17) . . y
C2 C1 Si1 168.2(3) . . y
C1 C2 C11 176.1(3) . . y
C4 C3 Si2 169.5(3) . . y
C3 C4 C21 177.4(3) . . y
N12 C11 C16 121.6(3) . . ?
N12 C11 C2 118.1(2) . . ?
C16 C11 C2 120.3(3) . . ?
C13 N12 C11 117.4(2) . . ?
C13 N12 Ag 118.9(2) . . ?
C11 N12 Ag 123.64(18) . . ?
N12 C13 C14 123.4(3) . . ?
C13 C14 C15 119.3(3) . . ?
C14 C15 C16 118.4(3) . . ?
C15 C16 C11 119.9(3) . . ?
N22 C21 C26 122.9(3) . . ?
N22 C21 C4 117.3(3) . . ?
C26 C21 C4 119.8(3) . . ?
C23 N22 C21 117.2(2) . . ?
C23 N22 Ag 121.0(2) . . ?
C21 N22 Ag 121.61(19) . . ?
N22 C23 C24 122.5(3) . . ?
C25 C24 C23 119.7(3) . . ?
C24 C25 C26 119.1(3) . . ?
C25 C26 C21 118.5(3) . . ?
O4 S O3 114.54(17) . . ?
O4 S O2 115.27(16) . . ?
O3 S O2 114.54(16) . . ?
O4 S C9 104.2(2) . . ?
O3 S C9 102.81(18) . . ?
O2 S C9 103.22(19) . . ?
S O2 Ag 142.90(15) . . ?
F2 C9 F3 107.7(4) . . ?
F2 C9 F1 107.7(4) . . ?
F3 C9 F1 107.5(4) . . ?
F2 C9 S 111.0(4) . . ?
F3 C9 S 111.6(3) . . ?
F1 C9 S 111.1(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 N12 2.184(2) . y
Ag N22 2.188(2) . y
Ag O2 2.605(2) . y
Ag O3 2.793(2) 2 y
Si1 C1 1.847(3) . y
Si1 C5 1.854(4) . ?
Si1 C6 1.860(3) . ?
Si1 Si2 2.3539(14) . y
Si2 C3 1.835(4) . y
Si2 C7 1.865(4) . ?
Si2 C8 1.867(4) . ?
C1 C2 1.195(4) . y
C2 C11 1.436(4) . ?
C3 C4 1.207(4) . ?
C4 C21 1.431(4) . ?
C11 N12 1.350(4) . ?
C11 C16 1.387(4) . ?
N12 C13 1.339(4) . ?
C13 C14 1.369(5) . ?
C14 C15 1.370(5) . ?
C15 C16 1.371(4) . ?
C21 N22 1.354(4) . ?
C21 C26 1.380(4) . ?
N22 C23 1.341(4) . ?
C23 C24 1.379(5) . ?
C24 C25 1.362(5) . ?
C25 C26 1.379(5) . ?
S O4 1.418(3) . ?
S O3 1.426(2) . ?
S O2 1.432(2) . ?
S C9 1.823(5) . ?
C9 F2 1.298(5) . ?
C9 F3 1.301(5) . ?
C9 F1 1.336(6) . ?
