# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

data_eman1 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C2 H Ag N2 O Pb S' 
_chemical_formula_weight          416.17 
 
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' 
 'N'  'N'   0.0061   0.0033 
 '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' 
 'Pb'  'Pb'  -3.3944  10.1111 
 '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' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting             orthorhombic
_symmetry_space_group_name_H-M    'P n m a' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, -y, z+1/2' 
 '-x, y+1/2, -z' 
 'x+1/2, -y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, y, -z-1/2' 
 'x, -y-1/2, z' 
 '-x-1/2, y-1/2, z-1/2' 
 
_cell_length_a                    21.8268(5) 
_cell_length_b                    3.98630(10) 
_cell_length_c                    7.1628(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      623.22(3) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     6380 
_cell_measurement_theta_min       3.3962
_cell_measurement_theta_max       32.6002 
 
_exptl_crystal_description        prism 
_exptl_crystal_colour             transparent 
_exptl_crystal_size_max           0.215
_exptl_crystal_size_mid           0.057 
_exptl_crystal_size_min           0.038 
_exptl_crystal_density_diffrn     4.435 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              720 
_exptl_absorpt_coefficient_mu     30.350 
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.648 
_exptl_absorpt_correction_T_max   0.811
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Xcalibur, Ruby, Gemini ultra' 
_diffrn_measurement_method         'not powder'
_diffrn_detector_area_resol_mean  10.2890 
_diffrn_reflns_number             12721 
_diffrn_reflns_av_R_equivalents   0.0547 
_diffrn_reflns_av_sigmaI/netI     0.0254 
_diffrn_reflns_limit_h_min        -32 
_diffrn_reflns_limit_h_max        32 
_diffrn_reflns_limit_k_min        -5 
_diffrn_reflns_limit_k_max        6 
_diffrn_reflns_limit_l_min        -10 
_diffrn_reflns_limit_l_max        10 
_diffrn_reflns_theta_min          3.40 
_diffrn_reflns_theta_max          32.67 
_reflns_number_total              1241 
_reflns_number_gt                 1100 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction         
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
 
_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)+(0.0287P)²+1.4812P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0019(2) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          1241 
_refine_ls_number_parameters      53 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0302 
_refine_ls_R_factor_gt            0.0245 
_refine_ls_wR_factor_ref          0.0608 
_refine_ls_wR_factor_gt           0.0578 
_refine_ls_goodness_of_fit_ref    1.092 
_refine_ls_restrained_S_all       1.092 
_refine_ls_shift/su_max           0.005 
_refine_ls_shift/su_mean          0.000 
 
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 
Pb1 Pb 1.042877(10) 0.2500 0.30528(3) 0.02289(10) Uani 1 2 d S . . 
Ag1 Ag 0.80229(3) 0.2500 -0.00895(11) 0.0682(3) Uani 1 2 d S . . 
S1 S 0.74205(9) -0.2500 -0.1553(3) 0.0372(4) Uani 1 2 d S . . 
C1 C 0.6763(4) -0.2500 -0.0405(10) 0.0325(14) Uani 1 2 d S . . 
C2 C 0.8982(3) 0.2500 0.0365(10) 0.0313(14) Uani 1 2 d S . . 
N1 N 0.6302(3) -0.2500 0.0402(10) 0.0458(16) Uani 1 2 d S . . 
N2 N 0.9475(3) 0.2500 0.0788(10) 0.0368(14) Uani 1 2 d S . . 
O1 O 1.0160(2) 0.2500 0.6288(6) 0.0227(8) Uani 1 2 d SD . . 
H1 H 1.043(2) 0.2500 0.708(7) 0.012(19) Uiso 1 2 d SD . . 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Pb1 0.02656(14) 0.01955(14) 0.02256(13) 0.000 0.00519(8) 0.000 
Ag1 0.0267(3) 0.1185(8) 0.0593(5) 0.000 -0.0071(3) 0.000 
S1 0.0300(9) 0.0487(11) 0.0330(8) 0.000 0.0025(7) 0.000 
C1 0.035(4) 0.029(3) 0.034(3) 0.000 -0.009(3) 0.000 
C2 0.035(4) 0.032(3) 0.026(3) 0.000 0.002(3) 0.000 
N1 0.041(4) 0.054(4) 0.042(4) 0.000 0.007(3) 0.000 
N2 0.029(3) 0.040(4) 0.042(4) 0.000 -0.002(3) 0.000 
O1 0.028(2) 0.021(2) 0.0187(19) 0.000 -0.0031(16) 0.000 
 
_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 
Pb1 O1 2.390(4) . ? 
Pb1 O1 2.419(3) 5_756 ? 
Pb1 O1 2.419(3) 5_766 ? 
Pb1 N2 2.639(7) . ? 
Ag1 C2 2.118(8) . ? 
Ag1 S1 2.6077(14) . ? 
Ag1 S1 2.6077(14) 1_565 ? 
Ag1 S1 2.712(2) 2_655 ? 
S1 C1 1.654(8) . ? 
S1 Ag1 2.6077(14) 1_545 ? 
S1 Ag1 2.712(2) 2_654 ? 
C1 N1 1.159(10) . ? 
C2 N2 1.119(9) . ? 
O1 Pb1 2.419(3) 5_756 ? 
O1 Pb1 2.419(3) 5_766 ? 
O1 H1 0.817(10) . ? 
 
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 
O1 Pb1 O1 71.35(12) . 5_756 ? 
O1 Pb1 O1 71.35(12) . 5_766 ? 
O1 Pb1 O1 110.99(19) 5_756 5_766 ? 
O1 Pb1 N2 113.75(19) . . ? 
O1 Pb1 N2 72.59(13) 5_756 . ? 
O1 Pb1 N2 72.59(13) 5_766 . ? 
C2 Ag1 S1 124.05(8) . . ? 
C2 Ag1 S1 124.05(8) . 1_565 ? 
S1 Ag1 S1 99.70(7) . 1_565 ? 
C2 Ag1 S1 102.07(19) . 2_655 ? 
S1 Ag1 S1 101.28(4) . 2_655 ? 
S1 Ag1 S1 101.28(4) 1_565 2_655 ? 
C1 S1 Ag1 103.75(16) . . ? 
C1 S1 Ag1 103.75(16) . 1_545 ? 
Ag1 S1 Ag1 99.70(7) . 1_545 ? 
C1 S1 Ag1 98.9(3) . 2_654 ? 
Ag1 S1 Ag1 123.74(5) . 2_654 ? 
Ag1 S1 Ag1 123.74(5) 1_545 2_654 ? 
N1 C1 S1 179.9(7) . . ? 
N2 C2 Ag1 173.1(6) . . ? 
C2 N2 Pb1 157.8(6) . . ? 
Pb1 O1 Pb1 108.65(12) . 5_756 ? 
Pb1 O1 Pb1 108.65(12) . 5_766 ? 
Pb1 O1 Pb1 110.99(19) 5_756 5_766 ? 
Pb1 O1 H1 120(5) . . ? 
Pb1 O1 H1 104(3) 5_756 . ? 
Pb1 O1 H1 104(3) 5_766 . ? 
 
_diffrn_measured_fraction_theta_max    0.968 
_diffrn_reflns_theta_full              32.67 
_diffrn_measured_fraction_theta_full   0.968 
_refine_diff_density_max    1.370 
_refine_diff_density_min   -1.638 
_refine_diff_density_rms    0.260 
