#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/58/2215844.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2215844
loop_
_publ_author_name
'Jia-Jun Han'
'Ning Li'
_publ_section_title
;(Acetonitrile-κN)(3-amino-4-methylbenzenesulfonato-κN)aqua(triphenylphosphine-κP)silver(I)
 hemihydrate
;
_journal_coeditor_code           CI2475
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2807
_journal_page_last               m2807
_journal_paper_doi               10.1107/S1600536807051549
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Ag (C7 H8 N O3 S) (C2 H3 N) (C18 H15 P) (H2 O)], 0.5H2 O'
_chemical_formula_moiety         'C27 H28 Ag N2 O4 P S, 0.5 H2 O'
_chemical_formula_sum            'C27 H29 Ag N2 O4.5 P S'
_chemical_formula_weight         624.42
_chemical_name_systematic
;
(Acetonitrile-\kN)(3-amino-4-methylbenzenesulfonato-
\kN)aqua(triphenylphosphine-\kP)silver(I) hemihydrate
;
_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                90.526(5)
_cell_angle_beta                 105.382(5)
_cell_angle_gamma                98.637(5)
_cell_formula_units_Z            2
_cell_length_a                   9.058(5)
_cell_length_b                   12.300(5)
_cell_length_c                   13.500(5)
_cell_measurement_reflns_used    6198
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.01
_cell_volume                     1431.9(11)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16198
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.603
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         6265
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0706P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                4674
_reflns_number_total             6265
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci2475.cif
_cod_data_source_block           I
_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:

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C27 H29 Ag N2 O4.50 P S'
_cod_database_code               2215844
_cod_database_fobs_code          2215844
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_occupancy
Ag Ag1 0.82067(3) 0.71412(2) 0.812387(19) 0.05643(11) Uani d . 1
S S1 0.24990(7) 0.64963(6) 1.03695(5) 0.03917(16) Uani d . 1
P P1 0.89270(8) 0.83242(6) 0.68962(5) 0.03976(17) Uani d . 1
O O1 0.1360(2) 0.72108(19) 1.00246(19) 0.0587(6) Uani d . 1
O O2 0.2681(3) 0.6244(2) 1.14346(18) 0.0603(6) Uani d . 1
O O3 0.2255(2) 0.55291(18) 0.96984(19) 0.0582(6) Uani d . 1
O O1W 0.9384(3) 0.5422(2) 0.8028(2) 0.0617(6) Uani d D 1
H H1W1 0.868(3) 0.497(3) 0.819(3) 0.092 Uiso d D 1
H H1W2 1.021(3) 0.550(4) 0.853(2) 0.092 Uiso d D 1
O O2W -0.0549(18) 0.4784(15) 0.5433(11) 0.237(7) Uani d PDU 0.50
H H2W1 0.0000 0.5000 0.5000 0.355 Uiso d SD 1
H H2W2 0.000(12) 0.50(2) 0.6040(16) 0.355 Uiso d PD 0.50
N N1 0.7966(2) 0.6867(2) 0.97637(19) 0.0424(5) Uani d D 1
H H1N1 0.782(3) 0.6141(9) 0.979(3) 0.064 Uiso d D 1
H H1N2 0.8959(17) 0.709(2) 1.011(2) 0.064 Uiso d D 1
C C1 1.0808(3) 0.8162(2) 0.6725(2) 0.0414(6) Uani d . 1
C C2 1.1987(4) 0.8086(3) 0.7591(2) 0.0547(8) Uani d . 1
H H2 1.1784 0.8062 0.8231 0.066 Uiso calc R 1
C C3 1.3482(4) 0.8046(4) 0.7521(3) 0.0700(10) Uani d . 1
H H3 1.4282 0.8008 0.8110 0.084 Uiso calc R 1
C C4 1.3763(4) 0.8063(3) 0.6554(3) 0.0740(11) Uani d . 1
H H4 1.4757 0.8038 0.6496 0.089 Uiso calc R 1
C C5 1.2592(4) 0.8117(3) 0.5700(3) 0.0697(10) Uani d . 1
H H5 1.2786 0.8117 0.5057 0.084 Uiso calc R 1
C C6 1.1114(4) 0.8171(3) 0.5775(2) 0.0577(8) Uani d . 1
H H6 1.0321 0.8214 0.5183 0.069 Uiso calc R 1
C C7 0.7559(3) 0.8004(2) 0.5636(2) 0.0455(6) Uani d . 1
C C8 0.6856(5) 0.6923(3) 0.5389(3) 0.0700(10) Uani d . 1
H H8 0.7095 0.6390 0.5865 0.084 Uiso calc R 1
C C9 0.5807(6) 0.6623(4) 0.4452(3) 0.0878(13) Uani d . 1
H H9 0.5352 0.5891 0.4293 0.105 Uiso calc R 1
C C10 0.5433(5) 0.7408(4) 0.3747(3) 0.0885(14) Uani d . 1
H H10 0.4722 0.7206 0.3114 0.106 Uiso calc R 1
C C11 0.6097(5) 0.8475(4) 0.3974(3) 0.0802(12) Uani d . 1
H H11 0.5847 0.9005 0.3497 0.096 Uiso calc R 1
C C12 0.7160(4) 0.8775(3) 0.4929(3) 0.0619(9) Uani d . 1
H H12 0.7604 0.9509 0.5087 0.074 Uiso calc R 1
C C13 0.9072(3) 0.9809(2) 0.7080(2) 0.0430(6) Uani d . 1
C C14 0.7906(4) 1.0222(3) 0.7386(2) 0.0559(8) Uani d . 1
H H14 0.7072 0.9745 0.7497 0.067 Uiso calc R 1
C C15 0.7994(5) 1.1354(3) 0.7526(3) 0.0688(10) Uani d . 1
H H15 0.7205 1.1631 0.7719 0.083 Uiso calc R 1
C C16 0.9230(5) 1.2066(3) 0.7384(3) 0.0706(10) Uani d . 1
H H16 0.9284 1.2821 0.7489 0.085 Uiso calc R 1
C C17 1.0364(5) 1.1670(3) 0.7093(3) 0.0662(9) Uani d . 1
H H17 1.1197 1.2157 0.6994 0.079 Uiso calc R 1
C C18 1.0311(4) 1.0546(3) 0.6936(2) 0.0542(8) Uani d . 1
H H18 1.1105 1.0286 0.6734 0.065 Uiso calc R 1
C C19 0.5426(3) 0.6758(2) 1.0080(2) 0.0354(5) Uani d . 1
H H19 0.5231 0.6006 0.9914 0.043 Uiso calc R 1
C C20 0.4308(3) 0.7267(2) 1.0332(2) 0.0367(6) Uani d . 1
C C21 0.4580(3) 0.8378(2) 1.0601(2) 0.0469(7) Uani d . 1
H H21 0.3828 0.8716 1.0780 0.056 Uiso calc R 1
C C22 0.6002(4) 0.8980(2) 1.0597(3) 0.0509(7) Uani d . 1
H H22 0.6201 0.9727 1.0787 0.061 Uiso calc R 1
C C23 0.7131(3) 0.8505(2) 1.0321(2) 0.0406(6) Uani d . 1
C C24 0.8614(3) 0.9190(3) 1.0249(3) 0.0539(8) Uani d . 1
H H24A 0.9473 0.8967 1.0747 0.081 Uiso calc R 1
H H24B 0.8581 0.9953 1.0384 0.081 Uiso calc R 1
H H24C 0.8738 0.9089 0.9572 0.081 Uiso calc R 1
C C25 0.6851(3) 0.7374(2) 1.00730(19) 0.0346(5) Uani d . 1
N N2 0.5710(4) 0.5851(3) 0.7540(3) 0.0848(10) Uani d . 1
C C26 0.4561(6) 0.5415(4) 0.7544(4) 0.0868(12) Uani d . 1
C C27 0.3062(7) 0.4811(5) 0.7599(5) 0.129(2) Uani d . 1
H H27A 0.3103 0.4036 0.7603 0.194 Uiso calc R 1
H H27B 0.2263 0.4959 0.7012 0.194 Uiso calc R 1
H H27C 0.2838 0.5044 0.8217 0.194 Uiso calc R 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'
N N 0.0061 0.0033 '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'
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_publ_flag
N1 Ag1 P1 150.06(7) y
N1 Ag1 N2 85.71(11) y
P1 Ag1 N2 117.20(9) y
N1 Ag1 O1W 94.06(8) y
P1 Ag1 O1W 106.81(6) y
N2 Ag1 O1W 83.54(11) y
O1 S1 O3 113.35(15) ?
O1 S1 O2 112.03(15) ?
O3 S1 O2 112.98(15) ?
O1 S1 C20 106.06(13) ?
O3 S1 C20 106.33(13) ?
O2 S1 C20 105.33(13) ?
C1 P1 C7 105.53(13) ?
C1 P1 C13 103.30(13) ?
C7 P1 C13 103.75(14) ?
C1 P1 Ag1 112.36(9) ?
C7 P1 Ag1 110.54(10) ?
C13 P1 Ag1 120.07(10) ?
Ag1 O1W H1W1 97(3) ?
Ag1 O1W H1W2 105(3) ?
H1W1 O1W H1W2 109(2) ?
H2W1 O2W H2W2 109(3) ?
C25 N1 Ag1 117.66(16) ?
C25 N1 H1N1 114(2) ?
Ag1 N1 H1N1 103(2) ?
C25 N1 H1N2 116(2) ?
Ag1 N1 H1N2 98(2) ?
H1N1 N1 H1N2 105(2) ?
C2 C1 C6 119.2(3) ?
C2 C1 P1 117.8(2) ?
C6 C1 P1 123.0(2) ?
C1 C2 C3 120.7(3) ?
C1 C2 H2 119.6 ?
C3 C2 H2 119.6 ?
C2 C3 C4 119.0(3) ?
C2 C3 H3 120.5 ?
C4 C3 H3 120.5 ?
C5 C4 C3 120.2(3) ?
C5 C4 H4 119.9 ?
C3 C4 H4 119.9 ?
C4 C5 C6 120.6(3) ?
C4 C5 H5 119.7 ?
C6 C5 H5 119.7 ?
C5 C6 C1 120.3(3) ?
C5 C6 H6 119.9 ?
C1 C6 H6 119.9 ?
C12 C7 C8 118.2(3) ?
C12 C7 P1 123.8(2) ?
C8 C7 P1 117.9(3) ?
C9 C8 C7 121.0(4) ?
C9 C8 H8 119.5 ?
C7 C8 H8 119.5 ?
C8 C9 C10 119.9(4) ?
C8 C9 H9 120.1 ?
C10 C9 H9 120.1 ?
C11 C10 C9 120.3(4) ?
C11 C10 H10 119.9 ?
C9 C10 H10 119.9 ?
C10 C11 C12 119.6(4) ?
C10 C11 H11 120.2 ?
C12 C11 H11 120.2 ?
C7 C12 C11 121.0(4) ?
C7 C12 H12 119.5 ?
C11 C12 H12 119.5 ?
C18 C13 C14 118.7(3) ?
C18 C13 P1 122.6(2) ?
C14 C13 P1 118.7(2) ?
C13 C14 C15 119.5(3) ?
C13 C14 H14 120.2 ?
C15 C14 H14 120.2 ?
C16 C15 C14 120.9(4) ?
C16 C15 H15 119.6 ?
C14 C15 H15 119.6 ?
C17 C16 C15 119.8(3) ?
C17 C16 H16 120.1 ?
C15 C16 H16 120.1 ?
C16 C17 C18 121.1(4) ?
C16 C17 H17 119.5 ?
C18 C17 H17 119.5 ?
C17 C18 C13 120.1(3) ?
C17 C18 H18 120.0 ?
C13 C18 H18 120.0 ?
C20 C19 C25 120.0(2) ?
C20 C19 H19 120.0 ?
C25 C19 H19 120.0 ?
C19 C20 C21 121.1(2) ?
C19 C20 S1 120.8(2) ?
C21 C20 S1 118.0(2) ?
C20 C21 C22 118.3(3) ?
C20 C21 H21 120.8 ?
C22 C21 H21 120.8 ?
C23 C22 C21 122.1(3) ?
C23 C22 H22 118.9 ?
C21 C22 H22 118.9 ?
C22 C23 C25 118.8(2) ?
C22 C23 C24 121.0(3) ?
C25 C23 C24 120.1(3) ?
C23 C24 H24A 109.5 ?
C23 C24 H24B 109.5 ?
H24A C24 H24B 109.5 ?
C23 C24 H24C 109.5 ?
H24A C24 H24C 109.5 ?
H24B C24 H24C 109.5 ?
C19 C25 C23 119.5(2) ?
C19 C25 N1 120.1(2) ?
C23 C25 N1 120.2(2) ?
C26 N2 Ag1 158.9(4) ?
N2 C26 C27 177.2(6) ?
C26 C27 H27A 109.5 ?
C26 C27 H27B 109.5 ?
H27A C27 H27B 109.5 ?
C26 C27 H27C 109.5 ?
H27A C27 H27C 109.5 ?
H27B C27 H27C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 N1 . 2.304(2) y
Ag1 P1 . 2.3712(9) y
Ag1 N2 . 2.491(4) y
Ag1 O1W . 2.524(3) y
S1 O1 . 1.441(2) ?
S1 O3 . 1.442(2) ?
S1 O2 . 1.445(2) ?
S1 C20 . 1.779(3) ?
P1 C1 . 1.818(3) ?
P1 C7 . 1.818(3) ?
P1 C13 . 1.821(3) ?
O1W H1W1 . 0.854(10) ?
O1W H1W2 . 0.853(10) ?
O2W O2W 2_566 1.762(17) ?
O2W H2W1 . 0.881(9) ?
O2W H2W2 . 0.845(10) ?
N1 C25 . 1.411(4) ?
N1 H1N1 . 0.885(10) ?
N1 H1N2 . 0.896(10) ?
C1 C2 . 1.373(4) ?
C1 C6 . 1.383(4) ?
C2 C3 . 1.390(5) ?
C2 H2 . 0.93 ?
C3 C4 . 1.393(6) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.353(6) ?
C4 H4 . 0.93 ?
C5 C6 . 1.380(5) ?
C5 H5 . 0.93 ?
C6 H6 . 0.93 ?
C7 C12 . 1.371(5) ?
C7 C8 . 1.382(5) ?
C8 C9 . 1.374(5) ?
C8 H8 . 0.93 ?
C9 C10 . 1.377(7) ?
C9 H9 . 0.93 ?
C10 C11 . 1.355(6) ?
C10 H10 . 0.93 ?
C11 C12 . 1.396(5) ?
C11 H11 . 0.93 ?
C12 H12 . 0.93 ?
C13 C18 . 1.390(4) ?
C13 C14 . 1.391(4) ?
C14 C15 . 1.391(5) ?
C14 H14 . 0.93 ?
C15 C16 . 1.371(6) ?
C15 H15 . 0.93 ?
C16 C17 . 1.345(6) ?
C16 H16 . 0.93 ?
C17 C18 . 1.388(5) ?
C17 H17 . 0.93 ?
C18 H18 . 0.93 ?
C19 C20 . 1.379(4) ?
C19 C25 . 1.397(3) ?
C19 H19 . 0.93 ?
C20 C21 . 1.379(4) ?
C21 C22 . 1.387(4) ?
C21 H21 . 0.93 ?
C22 C23 . 1.379(4) ?
C22 H22 . 0.93 ?
C23 C25 . 1.397(4) ?
C23 C24 . 1.502(4) ?
C24 H24A . 0.96 ?
C24 H24B . 0.96 ?
C24 H24C . 0.96 ?
N2 C26 . 1.099(6) ?
C26 C27 . 1.467(7) ?
C27 H27A . 0.96 ?
C27 H27B . 0.96 ?
C27 H27C . 0.96 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1W H1W1 O2 2_667 0.854(10) 1.952(13) 2.797(3) 170(4)
O1W H1W2 O3 1_655 0.853(10) 2.091(12) 2.940(4) 174(5)
N1 H1N2 O1 1_655 0.896(10) 2.19(2) 2.965(3) 144(3)
N1 H1N1 O3 2_667 0.885(10) 2.171(14) 3.032(4) 164(3)
