# Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Jianyong Zhang'
_publ_contact_author_email       ZHJYONG@MAIL.SYSU.EDU.CN

_publ_section_title              
;
A 2D Ag(I) layered coordination polymer based
on pyridyl diphosphine: Structure and selective sorption properties
via weak C-H***F/O interactions
;
loop_
_publ_author_name
'Jianyong Zhang.'
'Jingzhi Feng.'
'Jing Huang.'
'Mei Pan.'
'Cheng-Yong Su.'
;
Xiaobing Wang
;

# Attachment 'AgPyPhos.CIF'

data_2
_database_code_depnum_ccdc_archive 'CCDC 734582'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H34 Ag F3 N2 O4 P2 S'
_chemical_formula_weight         853.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0180 0.0090 '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 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0730 0.0530 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2960 0.4330 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1310 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.0632(2)
_cell_length_b                   17.6269(3)
_cell_length_c                   16.0409(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.061(2)
_cell_angle_gamma                90.00
_cell_volume                     3672.99(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3947
_cell_measurement_theta_min      3.7366
_cell_measurement_theta_max      60.7797

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1736
_exptl_absorpt_coefficient_mu    6.264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76854
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15259
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0820
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.74
_diffrn_reflns_theta_max         60.87
_reflns_number_total             5462
_reflns_number_gt                3797
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    geom
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5462
_refine_ls_number_parameters     444
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_ref         0.1800
_refine_ls_wR_factor_gt          0.1679
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.005

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag -0.14354(4) 0.91625(3) 0.18172(4) 0.0317(2) Uani 1 1 d . . .
P1 P -0.21774(15) 0.82622(11) 0.07511(12) 0.0243(5) Uani 1 1 d . . .
P2 P -0.19128(15) 0.89542(11) 0.32865(12) 0.0246(5) Uani 1 1 d . . .
C27 C -0.0212(6) 0.7049(4) 0.3937(4) 0.0214(16) Uani 1 1 d . . .
C18 C -0.3940(6) 0.9474(5) 0.3159(5) 0.0299(18) Uani 1 1 d . . .
H18A H -0.3658 0.9952 0.3275 0.036 Uiso 1 1 calc R . .
C34 C 0.0742(6) 0.5875(4) 0.3638(4) 0.0240(17) Uani 1 1 d . . .
H34A H 0.0208 0.5605 0.3838 0.029 Uiso 1 1 calc R . .
C1 C -0.3440(6) 0.8570(4) 0.0275(5) 0.0261(17) Uani 1 1 d . . .
C35 C 0.0679(6) 0.6655(4) 0.3636(4) 0.0229(17) Uani 1 1 d . . .
N1 N 0.1525(5) 0.5476(4) 0.3368(4) 0.0257(14) Uani 1 1 d . . .
C28 C -0.0694(6) 0.6747(4) 0.4611(5) 0.0254(17) Uani 1 1 d . . .
H28A H -0.0439 0.6307 0.4878 0.031 Uiso 1 1 calc R . .
C6 C -0.4140(6) 0.8817(5) 0.0816(5) 0.0325(19) Uani 1 1 d . . .
H6A H -0.3946 0.8827 0.1391 0.039 Uiso 1 1 calc R . .
C31 C 0.1480(6) 0.7042(5) 0.3330(5) 0.033(2) Uani 1 1 d . . .
H31A H 0.1477 0.7569 0.3319 0.039 Uiso 1 1 calc R . .
C2 C -0.3732(7) 0.8592(5) -0.0580(5) 0.036(2) Uani 1 1 d . . .
H2A H -0.3272 0.8442 -0.0953 0.044 Uiso 1 1 calc R . .
C13 C -0.3312(6) 0.8840(4) 0.3191(4) 0.0246(17) Uani 1 1 d . . .
C25 C -0.1441(6) 0.8086(4) 0.3816(4) 0.0223(17) Uani 1 1 d . . .
C14 C -0.3748(6) 0.8124(5) 0.3024(5) 0.0288(19) Uani 1 1 d . . .
H14A H -0.3330 0.7696 0.3041 0.035 Uiso 1 1 calc R . .
C30 C -0.1911(6) 0.7776(4) 0.4485(5) 0.0247(17) Uani 1 1 d . . .
H30A H -0.2476 0.8021 0.4671 0.030 Uiso 1 1 calc R . .
C29 C -0.1548(6) 0.7106(4) 0.4877(4) 0.0236(17) Uani 1 1 d . . .
C7 C -0.2420(6) 0.7376(4) 0.1274(4) 0.0237(17) Uani 1 1 d . . .
C16 C -0.5423(6) 0.8678(6) 0.2795(5) 0.040(2) Uani 1 1 d . . .
H16A H -0.6130 0.8626 0.2663 0.048 Uiso 1 1 calc R . .
C17 C -0.4993(7) 0.9393(5) 0.2953(5) 0.037(2) Uani 1 1 d . . .
H17A H -0.5415 0.9819 0.2920 0.045 Uiso 1 1 calc R . .
C26 C -0.0588(5) 0.7715(4) 0.3555(4) 0.0221(16) Uani 1 1 d . . .
H26A H -0.0262 0.7918 0.3118 0.026 Uiso 1 1 calc R . .
C33 C 0.2288(6) 0.5875(5) 0.3089(5) 0.0283(18) Uani 1 1 d . . .
H33A H 0.2850 0.5614 0.2921 0.034 Uiso 1 1 calc R . .
C32 C 0.2281(6) 0.6652(5) 0.3040(5) 0.0315(19) Uani 1 1 d . . .
H32A H 0.2809 0.6910 0.2815 0.038 Uiso 1 1 calc R . .
C12 C -0.3371(6) 0.7057(5) 0.1338(5) 0.034(2) Uani 1 1 d . . .
H12A H -0.3962 0.7301 0.1100 0.041 Uiso 1 1 calc R . .
C15 C -0.4806(6) 0.8055(5) 0.2833(5) 0.035(2) Uani 1 1 d . . .
H15A H -0.5095 0.7577 0.2730 0.042 Uiso 1 1 calc R . .
C4 C -0.5398(7) 0.9067(5) -0.0349(6) 0.042(2) Uani 1 1 d . . .
H4A H -0.6049 0.9233 -0.0561 0.051 Uiso 1 1 calc R . .
C19 C -0.1645(6) 0.9707(4) 0.4056(5) 0.0270(18) Uani 1 1 d . . .
C24 C -0.2081(7) 0.9731(5) 0.4802(5) 0.036(2) Uani 1 1 d . . .
H24A H -0.2556 0.9362 0.4914 0.043 Uiso 1 1 calc R . .
C23 C -0.1822(8) 1.0301(5) 0.5394(6) 0.046(2) Uani 1 1 d . . .
H23A H -0.2109 1.0312 0.5900 0.055 Uiso 1 1 calc R . .
C11 C -0.3454(7) 0.6367(5) 0.1761(6) 0.041(2) Uani 1 1 d . . .
H11A H -0.4100 0.6160 0.1805 0.049 Uiso 1 1 calc R . .
C10 C -0.2596(8) 0.5996(6) 0.2108(6) 0.049(3) Uani 1 1 d . . .
H10A H -0.2660 0.5539 0.2386 0.059 Uiso 1 1 calc R . .
C5 C -0.5119(7) 0.9048(5) 0.0510(6) 0.041(2) Uani 1 1 d . . .
H5A H -0.5588 0.9190 0.0878 0.049 Uiso 1 1 calc R . .
C8 C -0.1528(7) 0.6998(5) 0.1649(5) 0.033(2) Uani 1 1 d . . .
H8A H -0.0881 0.7213 0.1628 0.040 Uiso 1 1 calc R . .
C9 C -0.1623(8) 0.6304(5) 0.2047(5) 0.043(2) Uani 1 1 d . . .
H9A H -0.1038 0.6046 0.2272 0.052 Uiso 1 1 calc R . .
S1 S 0.11738(15) 0.89123(13) 0.19633(14) 0.0366(5) Uani 1 1 d . . .
F2 F 0.2507(5) 0.9752(4) 0.1280(4) 0.0686(18) Uani 1 1 d . . .
C21 C -0.0678(8) 1.0838(5) 0.4473(7) 0.051(3) Uani 1 1 d . . .
H21A H -0.0203 1.1208 0.4362 0.061 Uiso 1 1 calc R . .
F3 F 0.1098(6) 0.9543(5) 0.0495(4) 0.091(2) Uani 1 1 d . . .
C22 C -0.1117(7) 1.0850(5) 0.5200(6) 0.044(2) Uani 1 1 d . . .
H22A H -0.0943 1.1238 0.5582 0.053 Uiso 1 1 calc R . .
F1 F 0.2254(7) 0.8679(5) 0.0724(6) 0.123(4) Uani 1 1 d . . .
C20 C -0.0944(7) 1.0262(5) 0.3891(6) 0.039(2) Uani 1 1 d . . .
H20A H -0.0649 1.0253 0.3388 0.047 Uiso 1 1 calc R . .
C36 C 0.1812(8) 0.9211(7) 0.1090(6) 0.057(3) Uani 1 1 d . . .
C3 C -0.4701(8) 0.8837(5) -0.0880(6) 0.044(2) Uani 1 1 d . . .
H3A H -0.4889 0.8846 -0.1455 0.053 Uiso 1 1 calc R . .
O4 O 0.4002(5) 0.8658(4) 0.6742(4) 0.0471(16) Uani 1 1 d . . .
C39 C 0.3640(8) 0.8294(6) 0.6131(6) 0.047(2) Uani 1 1 d . . .
H39A H 0.3170 0.7916 0.6231 0.057 Uiso 1 1 calc R . .
C38 C 0.3381(10) 0.7899(6) 0.4671(7) 0.070(3) Uani 1 1 d . . .
H38A H 0.2968 0.7517 0.4900 0.106 Uiso 1 1 calc R . .
H38B H 0.3913 0.7661 0.4394 0.106 Uiso 1 1 calc R . .
H38C H 0.2956 0.8201 0.4275 0.106 Uiso 1 1 calc R . .
N2 N 0.3842(6) 0.8378(5) 0.5338(5) 0.0454(19) Uiso 1 1 d . . .
C37 C 0.4498(8) 0.8990(6) 0.5090(7) 0.053(3) Uiso 1 1 d . . .
H37A H 0.4763 0.9273 0.5577 0.080 Uiso 1 1 calc R . .
H37B H 0.4102 0.9320 0.4704 0.080 Uiso 1 1 calc R . .
H37C H 0.5059 0.8780 0.4825 0.080 Uiso 1 1 calc R . .
O3 O 0.1989(5) 0.8769(4) 0.2612(4) 0.0556(18) Uiso 1 1 d . . .
O2 O 0.0603(6) 0.8245(5) 0.1667(5) 0.073(2) Uiso 1 1 d . . .
O1 O 0.0530(7) 0.9535(5) 0.2132(5) 0.076(2) Uiso 1 1 d . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ag1 N1 2.336(7) 2 ?
Ag1 P1 2.456(2) . ?
Ag1 P2 2.528(2) . ?
P1 C7 1.817(8) . ?
P1 C29 1.818(8) 4_575 ?
P1 C1 1.825(8) . ?
P2 C19 1.822(8) . ?
P2 C25 1.826(8) . ?
P2 C13 1.829(8) . ?
C27 C26 1.391(10) . ?
C27 C28 1.411(11) . ?
C27 C35 1.480(10) . ?
C18 C13 1.385(11) . ?
C18 C17 1.388(12) . ?
C34 N1 1.350(10) . ?
C34 C35 1.377(11) . ?
C1 C2 1.386(11) . ?
C1 C6 1.396(11) . ?
C35 C31 1.382(11) . ?
N1 C33 1.335(10) . ?
N1 Ag1 2.336(7) 2_545 ?
C28 C29 1.388(11) . ?
C6 C5 1.381(12) . ?
C31 C32 1.373(12) . ?
C2 C3 1.375(13) . ?
C13 C14 1.398(11) . ?
C25 C30 1.402(11) . ?
C25 C26 1.394(11) . ?
C14 C15 1.389(11) . ?
C30 C29 1.397(11) . ?
C29 P1 1.818(7) 4_576 ?
C7 C12 1.377(11) . ?
C7 C8 1.421(11) . ?
C16 C15 1.360(13) . ?
C16 C17 1.392(13) . ?
C33 C32 1.371(12) . ?
C12 C11 1.401(12) . ?
C4 C5 1.387(13) . ?
C4 C3 1.372(13) . ?
C19 C24 1.379(12) . ?
C19 C20 1.384(12) . ?
C24 C23 1.399(12) . ?
C23 C22 1.394(14) . ?
C11 C10 1.364(14) . ?
C10 C9 1.395(14) . ?
C8 C9 1.390(13) . ?
S1 O3 1.430(7) . ?
S1 O1 1.426(9) . ?
S1 O2 1.445(9) . ?
S1 C36 1.784(11) . ?
F2 C36 1.329(11) . ?
C21 C22 1.353(15) . ?
C21 C20 1.398(13) . ?
F3 C36 1.391(13) . ?
F1 C36 1.276(13) . ?
O4 C39 1.224(11) . ?
C39 N2 1.334(12) . ?
C38 N2 1.443(13) . ?
N2 C37 1.460(13) . ?

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 Ag1 P1 122.77(15) 2 . ?
N1 Ag1 P2 104.39(16) 2 . ?
P1 Ag1 P2 115.93(7) . . ?
C7 P1 C29 99.4(3) . 4_575 ?
C7 P1 C1 104.7(4) . . ?
C29 P1 C1 104.2(3) 4_575 . ?
C7 P1 Ag1 108.0(2) . . ?
C29 P1 Ag1 126.2(3) 4_575 . ?
C1 P1 Ag1 111.8(3) . . ?
C19 P2 C25 105.3(3) . . ?
C19 P2 C13 104.8(4) . . ?
C25 P2 C13 103.4(4) . . ?
C19 P2 Ag1 118.5(3) . . ?
C25 P2 Ag1 116.8(2) . . ?
C13 P2 Ag1 106.3(2) . . ?
C26 C27 C28 119.4(7) . . ?
C26 C27 C35 120.3(7) . . ?
C28 C27 C35 120.3(6) . . ?
C13 C18 C17 119.6(8) . . ?
N1 C34 C35 124.5(7) . . ?
C2 C1 C6 118.4(8) . . ?
C2 C1 P1 124.4(6) . . ?
C6 C1 P1 117.1(6) . . ?
C31 C35 C34 116.5(7) . . ?
C31 C35 C27 122.4(7) . . ?
C34 C35 C27 121.0(7) . . ?
C33 N1 C34 116.8(7) . . ?
C33 N1 Ag1 120.6(5) . 2_545 ?
C34 N1 Ag1 121.8(5) . 2_545 ?
C29 C28 C27 120.1(7) . . ?
C5 C6 C1 120.9(8) . . ?
C35 C31 C32 120.4(7) . . ?
C1 C2 C3 120.2(8) . . ?
C18 C13 C14 119.6(7) . . ?
C18 C13 P2 119.8(6) . . ?
C14 C13 P2 119.9(6) . . ?
C30 C25 C26 118.4(7) . . ?
C30 C25 P2 122.0(6) . . ?
C26 C25 P2 119.6(6) . . ?
C13 C14 C15 119.8(8) . . ?
C25 C30 C29 121.2(7) . . ?
C28 C29 C30 119.5(7) . . ?
C28 C29 P1 121.2(6) . 4_576 ?
C30 C29 P1 119.3(6) . 4_576 ?
C12 C7 C8 118.9(7) . . ?
C12 C7 P1 126.1(6) . . ?
C8 C7 P1 115.1(6) . . ?
C15 C16 C17 119.8(8) . . ?
C18 C17 C16 120.5(8) . . ?
C27 C26 C25 121.3(7) . . ?
N1 C33 C32 123.0(7) . . ?
C33 C32 C31 118.8(8) . . ?
C7 C12 C11 120.4(8) . . ?
C16 C15 C14 120.6(8) . . ?
C5 C4 C3 119.1(8) . . ?
C24 C19 C20 119.1(8) . . ?
C24 C19 P2 122.9(6) . . ?
C20 C19 P2 117.9(6) . . ?
C19 C24 C23 121.2(9) . . ?
C22 C23 C24 117.7(9) . . ?
C10 C11 C12 120.8(9) . . ?
C11 C10 C9 120.0(9) . . ?
C4 C5 C6 119.8(9) . . ?
C9 C8 C7 119.8(8) . . ?
C8 C9 C10 120.1(9) . . ?
O3 S1 O1 114.0(5) . . ?
O3 S1 O2 114.4(5) . . ?
O1 S1 O2 113.2(5) . . ?
O3 S1 C36 104.4(5) . . ?
O1 S1 C36 104.8(5) . . ?
O2 S1 C36 104.5(5) . . ?
C22 C21 C20 119.3(9) . . ?
C21 C22 C23 122.1(8) . . ?
C19 C20 C21 120.5(9) . . ?
F1 C36 F2 107.6(9) . . ?
F1 C36 F3 107.3(9) . . ?
F2 C36 F3 104.4(9) . . ?
F1 C36 S1 114.5(9) . . ?
F2 C36 S1 113.3(7) . . ?
F3 C36 S1 109.1(7) . . ?
C2 C3 C4 121.5(8) . . ?
O4 C39 N2 127.3(10) . . ?
C39 N2 C38 122.2(9) . . ?
C39 N2 C37 121.5(8) . . ?
C38 N2 C37 116.1(8) . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        60.87
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         4.110
_refine_diff_density_min         -1.723
_refine_diff_density_rms         0.119


