# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1915833'
_audit_update_record             
;
2019-05-13 deposited with the CCDC.	2019-06-13 downloaded from the CCDC.
;
_iucr_compatibility_tag          ?

#==============================================================================

#data_Compound2

_chemical_name_systematic        
;
?
;
_chemical_name_common            AgLNa*0.5H2O
_chemical_formula_moiety         ?
_chemical_formula_structural     'Ag C5 H7 N2 Na O3.5 S'
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'Ag4 C20 H28 N8 Na4 O18 S4'
_chemical_formula_weight         314.04
_chemical_melting_point          ?
_chemical_compound_source        synthesis

loop_
_atom_type_symbol
_atom_type_description
#   _atom_type_scat_dispersion_real
#   _atom_type_scat_dispersion_imag
_atom_type_scat_source

C C 'International Tables for Crystallography (Vol. IV)'
H H 'International Tables for Crystallography (Vol. IV)'
Ag Ag 'International Tables for Crystallography (Vol. IV)'
N N 'International Tables for Crystallography (Vol. IV)'
O O 'International Tables for Crystallography (Vol. IV)'
S S 'International Tables for Crystallography (Vol. IV)'
Na Na 'International Tables for Crystallography (Vol. IV)'

#==============================================================================

# 1.5. POWDER SPECIMEN AND CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        Im
_space_group_name_Hall           'I -2y'

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

_cell_length_a                   5.3219(3)
_cell_length_b                   29.6921(19)
_cell_length_c                   5.6591(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.122(4)
_cell_angle_gamma                90
_cell_volume                     882.92(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)

_pd_calibration_special_details  
; ?
;
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    2.355(1)
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612

# The next three fields give the specimen dimensions in mm.  The equatorial 
# plane contains the incident and diffracted beam.
_pd_spec_size_axial              15 # perpendicular to 
# equatorial plane

_pd_spec_size_equat              20 # parallel to 
# scattering vector 
# in transmission

_pd_spec_size_thick              1 # parallel to 
# scattering vector 
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
;
packed powder pellet
;
_pd_spec_mount_mode              reflection # options are 'reflection' 
# or 'transmission'

_pd_spec_shape                   flat_sheet # options are 'cylinder',
# 'flat_sheet' or 'irregular'

_pd_char_particle_morphology     ?
_pd_char_colour                  white # use ICDD colour descriptions



# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_coefficient_mu    210
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#==============================================================================

# 1.6. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# This following item is used to identify the equipment used to record the
# powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_source_target            Cu
_diffrn_source_type              'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker AXS D8 Advance'
_diffrn_detector_type            'Bruker Lynxeye position linear PSD'
_pd_meas_scan_method             step # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

# The following six items are used for angular dispersive measurements only.

loop_
_diffrn_radiation_type
'Cu K\a'
_diffrn_radiation_wavelength     CuK\a~1~
_diffrn_radiation_monochromator  'Nickel filter'

# The following four items give details of the measured (not processed)
# powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        5001
_pd_meas_2theta_range_min        5
_pd_meas_2theta_range_max        105
_pd_meas_2theta_range_inc        0.02

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/detc         ?
_pd_meas_2theta_fixed            ?

# The following fields are used to identify the programs used.

_computing_data_collection       'Bruker D8 Command'
_computing_cell_refinement       'Bruker TOPAS-R'
_computing_data_reduction        ?
_computing_structure_solution    'Bruker TOPAS-R'
_computing_structure_refinement  'Bruker TOPAS-R'
_computing_molecular_graphics    ?
_computing_publication_material  ?

#==============================================================================

# 1.7. REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; 
  
1) The use of a rigid body description for the organic ligand
   does not allow the derivation of statistically meaningful s.u.'s
   for its atoms.
  
   S.u.'s are available only for the center of mass (X, Y, Z), the rotational angles RX, RY, RZ 
   and the rotation about the R(C1, S1)angle:   
                                                
   X, Y, Z   19.82(80), 59.73(46), -71.95(93)
   RY, RY, RZ  35.59(34), -303.61(13), 37.32(32)
   R(C1, S1)  -14.59(1.04)   
  
   for the rigid body described by:
                                                   
rigid                                                                                                                                                                      
S1  ux   0.581772   uy   0.028480   uz   1.660512   
O1  ux  -0.301245   uy  -0.843765   uz   2.410158   
O2  ux   1.933730   uy  -0.491097   uz   1.591590   
O3  ux   0.560679   uy   1.411441   uz   2.095797   
N1  ux  -1.160661   uy  -0.411243   uz  -1.766764   
N2  ux  -0.136816   uy   0.339811   uz  -2.203741   
C1  ux  -0.002099   uy   0.001562   uz   0.017577   
C2  ux  -1.120745   uy  -0.630987   uz  -0.448628   
C3  ux   0.566704   uy   0.591731   uz  -1.113253   
C4  ux   1.859170   uy   1.436177   uz  -1.093772   
C5  ux  -2.137614   uy  -1.441126   uz   0.384192   
H1  ux  -2.575654   uy  -0.803899   uz   1.135490   
H2  ux  -2.912663   uy  -1.818707   uz  -0.263166   
H3  ux  -1.634583   uy  -2.266473   uz   0.861792   
H4  ux   2.675610   uy   0.835208   uz  -0.726828   
H5  ux   2.082564   uy   1.774405   uz  -2.092790   
H6  ux   1.721852   uy   2.288481   uz  -0.448168 

   RY, RY, RZ = rotation angles of the rigid body

;

# The next three items are given as text
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     ?
_pd_proc_ls_prof_R_factor        0.0453
_pd_proc_ls_prof_wR_factor       0.0755
_pd_proc_ls_prof_wR_expected     0.0759

_refine_special_details          
; ?
;

_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      1/[Y~i~]
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     50
_refine_ls_number_restraints     ?
_refine_ls_number_constraints    ?
# The following item is 'CHI squared'
_refine_ls_goodness_of_fit_all   ?

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         ?


# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
_pd_proc_2theta_range_min        5
_pd_proc_2theta_range_max        105
_pd_proc_2theta_range_inc        0.02

loop_
_pd_proc_wavelength
1.540562
1.544390

_pd_block_diffractogram_id       ? # The id used for the block
# containing the powder 
# pattern profile (section 11).

# Give appropriate details in the next two text fields.
_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

#==============================================================================

# 1.8. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Na1 Na 2 0.079(8) 0.5 0.039(9) 1 2.23(7)
Na2 Na 2 0.5 0.5 0.5 1 2.23(7)
Aga Ag 4 0.735(6) 0.7486(2) 0.837(4) 1 2.23(7)
Ow O 4 -0.306(13) 0.4716(12) 0.862(10) 0.407(17) 4.23(7)
Owa O 4 -0.50(2) 0.4815(9) 0.114(15) 0.5 4.23(7)
S1a S 4 -0.001(7) 0.56598(15) -0.372(5) 1 4.23(7)
OS1a O 4 -0.138(11) 0.5565(3) -0.176(8) 0.89(5) 4.23(7)
OS2a O 4 -0.130(11) 0.5487(6) -0.599(6) 0.89(5) 4.23(7)
OS3a O 4 0.264(7) 0.5525(7) -0.321(10) 0.89(5) 4.23(7)
OS1b O 4 -0.26(3) 0.5516(17) -0.47(8) 0.11(5) 4.23(7)
OS2b O 4 0.19(7) 0.5493(12) -0.51(7) 0.11(5) 4.23(7)
OS3b O 4 0.07(9) 0.5569(7) -0.118(9) 0.11(5) 4.23(7)
N1a N 4 -0.080(12) 0.6965(2) -0.354(8) 1 4.23(7)
N2a N 4 0.078(12) 0.6936(2) -0.515(8) 1 4.23(7)
C1a C 4 0.000(8) 0.62443(16) -0.402(6) 1 4.23(7)
C2a C 4 -0.129(10) 0.6552(3) -0.283(7) 1 4.23(7)
C3a C 4 0.129(10) 0.6503(3) -0.547(7) 1 4.23(7)
C4a C 4 0.304(9) 0.6331(6) -0.720(6) 1 4.23(7)
C5a C 4 -0.304(9) 0.6446(6) -0.097(6) 1 4.23(7)
H1a H 4 -0.197(9) 0.6271(5) 0.053(6) 1 4.23(7)
H2a H 4 -0.378(11) 0.6756(7) -0.036(8) 1 4.23(7)
H3a H 4 -0.460(8) 0.6237(9) -0.178(6) 1 4.23(7)
H4a H 4 0.198(8) 0.6113(6) -0.851(6) 1 4.23(7)
H5a H 4 0.377(11) 0.6613(7) -0.808(7) 1 4.23(7)
H6a H 4 0.461(8) 0.6146(9) -0.620(6) 1 4.23(7)
