#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:03:17 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179823 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/19/7011964.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_7011964
loop_
_publ_author_name
'Vetrichelvan, Muthalagu'
'Lai, Yee-Hing'
'Fun Mok, Kum'
_publ_section_title
;
 A new NS4 quinquedentate macrocyclic ligand: synthesis, structure and
 properties of its Ni(ii), Pd(ii), Pt(ii), Cu(ii), Cu(i) and Ag(i)
 complexesPresented at ISMC-2001 held in Fukuoka, Japan from July
 15--20, 2001.Electronic supplementary information (ESI) available:
 synthetic scheme for macrocyclic complexes 12--17; views of 12, 15 and
 16; cyclic voltammograms of 13 and 14. See
 http://www.rsc.org/suppdata/dt/b2/b206182a/
;
_journal_issue                   3
_journal_name_full               'Dalton Transactions'
_journal_page_first              295
_journal_paper_doi               10.1039/b206182a
_journal_year                    2003
_chemical_formula_sum            'C19 H23 Ag F6 N P S4'
_chemical_formula_weight         646.46
_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
_cell_angle_alpha                106.837(1)
_cell_angle_beta                 108.836(1)
_cell_angle_gamma                102.033(1)
_cell_formula_units_Z            2
_cell_length_a                   9.2538(3)
_cell_length_b                   12.0217(4)
_cell_length_c                   12.5274(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1190.24(7)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens 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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9822
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_type   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_description       'Prismatic fragment in capillary'
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.802
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.013
_refine_ls_goodness_of_fit_obs   1.061
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_restrained_S_obs      1.061
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_obs          0.0363
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0438P)²+0.8104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1037
_refine_ls_wR_factor_obs         0.0863
_reflns_number_observed          3758
_reflns_number_total             4804
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b206182a.txt
_cod_data_source_block           kf16r
_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^)+(0.0438P)^2^+0.8104P] 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^)+(0.0438P)^2^+0.8104P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1190.23(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011964
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ag Ag 0.44774(3) 0.20760(3) 0.47931(3) 0.05033(11) Uani 1 d . .
C1 C 0.3991(5) 0.3366(4) 0.7407(3) 0.0538(10) Uani 1 d . .
H1A H 0.3709(5) 0.4046(4) 0.7828(3) 0.065 Uiso 1 calc R .
H1B H 0.3881(5) 0.2770(4) 0.7783(3) 0.065 Uiso 1 calc R .
S2 S 0.25245(11) 0.26513(9) 0.58444(9) 0.0445(2) Uani 1 d . .
C3 C 0.2404(5) 0.3964(3) 0.5430(3) 0.0472(9) Uani 1 d . .
H3A H 0.1701(5) 0.4329(3) 0.5732(3) 0.057 Uiso 1 calc R .
H3B H 0.3472(5) 0.4581(3) 0.5803(3) 0.057 Uiso 1 calc R .
C4 C 0.1743(5) 0.3561(4) 0.4048(3) 0.0467(9) Uani 1 d . .
H4A H 0.1374(5) 0.4191(4) 0.3820(3) 0.056 Uiso 1 calc R .
H4B H 0.0822(5) 0.2807(4) 0.3668(3) 0.056 Uiso 1 calc R .
S5 S 0.32756(11) 0.33047(8) 0.34913(8) 0.0427(2) Uani 1 d . .
C6 C 0.2050(5) 0.2223(3) 0.1911(3) 0.0460(9) Uani 1 d . .
H6A H 0.1292(5) 0.2579(3) 0.1519(3) 0.055 Uiso 1 calc R .
H6B H 0.2760(5) 0.2143(3) 0.1489(3) 0.055 Uiso 1 calc R .
C7 C 0.1111(4) 0.0955(3) 0.1734(3) 0.0404(8) Uani 1 d . .
C8 C -0.0528(5) 0.0692(4) 0.1480(3) 0.0495(9) Uani 1 d . .
H8A H -0.0987(5) 0.1307(4) 0.1450(3) 0.059 Uiso 1 calc R .
C9 C -0.1496(5) -0.0466(4) 0.1269(4) 0.0588(11) Uani 1 d . .
H9A H -0.2588(5) -0.0622(4) 0.1107(4) 0.071 Uiso 1 calc R .
C10 C -0.0830(5) -0.1378(4) 0.1300(4) 0.0583(11) Uani 1 d . .
H10A H -0.1469(5) -0.2153(4) 0.1171(4) 0.070 Uiso 1 calc R .
C11 C 0.0779(5) -0.1152(3) 0.1522(3) 0.0488(9) Uani 1 d . .
H11A H 0.1211(5) -0.1785(3) 0.1525(3) 0.059 Uiso 1 calc R .
C12 C 0.1782(4) 0.0010(3) 0.1742(3) 0.0389(8) Uani 1 d . .
C13 C 0.3530(4) 0.0177(3) 0.1986(3) 0.0434(8) Uani 1 d . .
H13A H 0.4064(4) 0.0971(3) 0.2002(3) 0.052 Uiso 1 calc R .
H13B H 0.3615(4) -0.0465(3) 0.1353(3) 0.052 Uiso 1 calc R .
S14 S 0.44602(11) 0.00844(8) 0.34692(8) 0.0409(2) Uani 1 d . .
C15 C 0.6540(5) 0.0279(4) 0.3685(4) 0.0519(10) Uani 1 d . .
H15A H 0.7079(5) 0.0168(4) 0.4432(4) 0.062 Uiso 1 calc R .
H15B H 0.6533(5) -0.0383(4) 0.3018(4) 0.062 Uiso 1 calc R .
C16 C 0.7569(5) 0.1484(4) 0.3759(4) 0.0527(10) Uani 1 d . .
H16A H 0.7185(5) 0.1501(4) 0.2948(4) 0.063 Uiso 1 calc R .
H16B H 0.8670(5) 0.1475(4) 0.3971(4) 0.063 Uiso 1 calc R .
S17 S 0.76366(12) 0.29050(9) 0.48117(9) 0.0488(2) Uani 1 d . .
C18 C 0.8402(5) 0.2765(4) 0.6284(4) 0.0527(10) Uani 1 d . .
H18A H 0.7987(5) 0.1913(4) 0.6180(4) 0.063 Uiso 1 calc R .
H18B H 0.9575(5) 0.3018(4) 0.6617(4) 0.063 Uiso 1 calc R .
C19 C 0.7886(4) 0.3557(4) 0.7144(3) 0.0456(9) Uani 1 d . .
C20 C 0.8975(5) 0.4577(4) 0.8170(4) 0.0591(11) Uani 1 d . .
H20A H 1.0076(5) 0.4807(4) 0.8344(4) 0.071 Uiso 1 calc R .
C21 C 0.8404(6) 0.5248(4) 0.8929(4) 0.0636(12) Uani 1 d . .
H21A H 0.9120(6) 0.5944(4) 0.9617(4) 0.076 Uiso 1 calc R .
C22 C 0.6795(6) 0.4895(4) 0.8677(3) 0.0562(11) Uani 1 d . .
H22A H 0.6403(6) 0.5343(4) 0.9188(3) 0.067 Uiso 1 calc R .
C23 C 0.5745(5) 0.3851(3) 0.7640(3) 0.0429(8) Uani 1 d . .
N24 N 0.6289(3) 0.3213(3) 0.6879(3) 0.0401(7) Uani 1 d . .
P P 0.34860(12) 0.70038(9) 0.90479(9) 0.0441(2) Uani 1 d . .
F1 F 0.3988(4) 0.8418(2) 0.9251(3) 0.0793(8) Uani 1 d . .
F2 F 0.2966(3) 0.5588(2) 0.8845(3) 0.0789(8) Uani 1 d . .
F3 F 0.2554(5) 0.7209(3) 0.9877(4) 0.1235(15) Uani 1 d . .
F4 F 0.4330(5) 0.6759(3) 0.8141(4) 0.1182(13) Uani 1 d . .
F5 F 0.5077(4) 0.7235(4) 1.0114(4) 0.150(2) Uani 1 d . .
F6 F 0.1880(4) 0.6739(3) 0.7935(3) 0.1126(13) 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Ag Ag -0.8971 1.1015 '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
N24 Ag S14 125.36(7) . . ?
N24 Ag S5 118.06(7) . . ?
S14 Ag S5 111.38(3) . . ?
N24 Ag S2 77.16(7) . . ?
S14 Ag S2 132.39(3) . . ?
S5 Ag S2 82.73(3) . . ?
N24 Ag S17 73.87(7) . . ?
S14 Ag S17 81.52(3) . . ?
S5 Ag S17 93.60(3) . . ?
S2 Ag S17 144.84(3) . . ?
C23 C1 S2 117.8(3) . . ?
C1 S2 C3 102.5(2) . . ?
C1 S2 Ag 98.39(13) . . ?
C3 S2 Ag 95.59(13) . . ?
C4 C3 S2 110.1(3) . . ?
C3 C4 S5 111.2(3) . . ?
C4 S5 C6 102.1(2) . . ?
C4 S5 Ag 99.06(13) . . ?
C6 S5 Ag 108.62(12) . . ?
C7 C6 S5 116.3(2) . . ?
C8 C7 C12 118.8(3) . . ?
C8 C7 C6 117.8(3) . . ?
C12 C7 C6 123.4(3) . . ?
C9 C8 C7 121.6(4) . . ?
C10 C9 C8 119.5(4) . . ?
C9 C10 C11 120.2(4) . . ?
C10 C11 C12 121.3(4) . . ?
C11 C12 C7 118.6(3) . . ?
C11 C12 C13 117.7(3) . . ?
C7 C12 C13 123.7(3) . . ?
C12 C13 S14 106.6(2) . . ?
C15 S14 C13 103.8(2) . . ?
C15 S14 Ag 106.23(14) . . ?
C13 S14 Ag 98.84(12) . . ?
C16 C15 S14 118.5(3) . . ?
C15 C16 S17 118.1(3) . . ?
C16 S17 C18 103.2(2) . . ?
C16 S17 Ag 98.59(13) . . ?
C18 S17 Ag 85.89(13) . . ?
C19 C18 S17 109.6(3) . . ?
N24 C19 C20 121.3(4) . . ?
N24 C19 C18 116.3(3) . . ?
C20 C19 C18 122.4(4) . . ?
C21 C20 C19 118.8(4) . . ?
C22 C21 C20 120.2(4) . . ?
C21 C22 C23 118.9(4) . . ?
N24 C23 C22 121.1(4) . . ?
N24 C23 C1 118.7(3) . . ?
C22 C23 C1 120.0(4) . . ?
C23 N24 C19 119.6(3) . . ?
C23 N24 Ag 118.5(2) . . ?
C19 N24 Ag 117.4(2) . . ?
F5 P F3 93.4(3) . . ?
F5 P F4 89.9(3) . . ?
F3 P F4 176.6(3) . . ?
F5 P F6 178.2(3) . . ?
F3 P F6 88.1(3) . . ?
F4 P F6 88.6(2) . . ?
F5 P F1 91.2(2) . . ?
F3 P F1 91.1(2) . . ?
F4 P F1 89.7(2) . . ?
F6 P F1 89.7(2) . . ?
F5 P F2 89.1(2) . . ?
F3 P F2 88.4(2) . . ?
F4 P F2 90.8(2) . . ?
F6 P F2 90.0(2) . . ?
F1 P F2 179.4(2) . . ?
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 N24 2.378(3) . ?
Ag S14 2.4798(9) . ?
Ag S5 2.6435(10) . ?
Ag S2 2.6475(9) . ?
Ag S17 2.8754(10) . ?
C1 C23 1.504(6) . ?
C1 S2 1.799(4) . ?
S2 C3 1.812(4) . ?
C3 C4 1.521(5) . ?
C4 S5 1.813(4) . ?
S5 C6 1.828(4) . ?
C6 C7 1.503(5) . ?
C7 C8 1.390(5) . ?
C7 C12 1.404(5) . ?
C8 C9 1.387(6) . ?
C9 C10 1.369(6) . ?
C10 C11 1.374(6) . ?
C11 C12 1.400(5) . ?
C12 C13 1.504(5) . ?
C13 S14 1.826(4) . ?
S14 C15 1.809(4) . ?
C15 C16 1.518(6) . ?
C16 S17 1.805(4) . ?
S17 C18 1.821(4) . ?
C18 C19 1.491(6) . ?
C19 N24 1.347(5) . ?
C19 C20 1.381(5) . ?
C20 C21 1.376(7) . ?
C21 C22 1.361(7) . ?
C22 C23 1.392(5) . ?
C23 N24 1.340(5) . ?
P F5 1.540(3) . ?
P F3 1.550(3) . ?
P F4 1.569(3) . ?
P F6 1.569(3) . ?
P F1 1.586(3) . ?
P F2 1.588(3) . ?
