# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_AgCNBzCO2
_database_code_depnum_ccdc_archive 'CCDC 2006505'
loop_
_audit_author_name
_audit_author_address
'Joelis Rodriguez Hernandez'
;Centro de Investigacion en Quimica Aplicada
Mexico
;
_audit_update_record             
;
2020-05-28 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
; silver(I) p-isocyanobenzoate
;
_chemical_name_common            'silver(I) p-isocyanobenzoate'
_chemical_formula_moiety         'Ag4 C32 O7 N4'
_chemical_formula_structural     Ag[C8H4O2N]
_chemical_formula_analytical     ?
_chemical_formula_iupac          Ag[C8H4O2N]
_chemical_formula_sum            'Ag4 C32 O7 N4'
_chemical_formula_weight         983.84
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
ag 19.28080 0.64460 16.68850 7.47260 4.80450 24.66050 1.04630 99.81560 5.17900
-0.06000 4.28200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01700 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
n 12.21260 0.00570 3.13220 9.89330 2.01250 28.99750 1.16630 0.58260 -11.52900
0.02900 0.01800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z+1/2
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,-y+1/2,z+1/2

_cell_length_a                   11.504(1)
_cell_length_b                   10.129(1)
_cell_length_c                   7.604(1)
_cell_angle_alpha                90.0000
_cell_angle_beta                 123.29(1)
_cell_angle_gamma                90.0000
_cell_volume                     740.61(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    298
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              25 # perpendicular to 
# equatorial plane
_pd_spec_size_equat              25 # 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                
# This field should be
# used to give details of the 
# container.
; 'the samples were ground in an agate mortar and the loose powder 
was pressed into a diffractometer sample holder'
;
_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
_exptl_crystal_description       powder

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             298

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The 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               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source                   'sealed X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_source_target            
Cu # Put here the chemical symbol of the anode
_diffrn_radiation_wavelength     1.541838
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'D8 ADVANCE BRUKER'
_diffrn_measurement_method       'q/2q scans'
_diffrn_detector_area_resol_mean ?
_diffrn_detector                 'link eyes'
_diffrn_detector_type            ? # make or model of detector
_pd_meas_scan_method             cont # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

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

_pd_meas_number_of_points        2995
_pd_meas_2theta_range_min        10.12000
_pd_meas_2theta_range_max        70.00000
_pd_meas_2theta_range_inc        0.020007

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

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

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

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_background_function  'linear extrapolation'
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        4.10
_pd_proc_ls_prof_wR_factor       5.10
_pd_proc_ls_prof_wR_expected     4.06

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       8.24
_pd_proc_ls_prof_cwR_factor      8.71


#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            1.51
_pd_proc_ls_prof_echi2           1.61

#  Items related to LS refinement

_refine_ls_goodness_of_fit_all   2.10
_refine_ls_R_I_factor            4.57
_refine_ls_number_reflns         355
_refine_ls_number_parameters     27
_refine_ls_number_restraints     1

# 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        10.1134
_pd_proc_2theta_range_max        69.9934
_pd_proc_2theta_range_inc        0.020007
_pd_proc_wavelength              1.540562

_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   'No regions were excluded'
_pd_proc_info_data_reduction     ?

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

_computing_data_collection       ?
_computing_structure_solution    'EXPO2013 (Altomare et al., 2013)'
_computing_structure_refinement  'FULLPROF (Carvajal, 2013)'
_computing_molecular_graphics    'DIAMOND (Branderbug, 2006)'
_computing_publication_material  ?

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Ag 0.5 0.110(2) 0.25 0.033(2) 1.00000 Uiso Ag
O1 0.365(2) 0.054(4) 0.281(3) 0.023(3) 0.443(2) Uiso O
O2 0.263(2) 0.212(3) 0.220(3) 0.023(3) 0.443(2) Uiso O
C3 0.063(1) -0.026(3) 0.242(2) 0.023(3) 1.00000 Uiso C
C4 0.159(3) 0.081(2) 0.274(2) 0.023(3) 1.00000 Uiso C
C5 0.281(2) 0.102(3) 0.288(2) 0.023(3) 0.443(2) Uiso C
C6 0.069(2) 0.176(3) 0.268(2) 0.023(3) 1.00000 Uiso C
C2 0.661(2) 0.136(2) 0.220(2) 0.023(3) 0.557(2) Uiso C
N2 0.753(3) 0.125(3) 0.192(2) 0.023(3) 0.557(2) Uiso N

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

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

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag C2 . . 2.003(2) y
C2 N2 . . 1.194(1) y
Ag O1 . . 1.783(1) y
O1 C5 . . 1.109(1) y
C5 O2 . . 1.198(1) y
C5 C4 . . 1.365(1) y
C4 C3 . . 1.469(1) y
C6 C4 . . 1.396(1) y


loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Ag C2 . . . 169.0(2) y
Ag C2 N2 . . . 166.7(3) y
Ag O1 C5 . . . 135.3(4) y
O1 C5 O2 . . . 109.6(2) y
O1 C5 C4 . . . 144.5(4) y
O2 C5 C4 . . . 100.6(2) y
C5 C4 C6 . . . 127.4(3) y
C3 C4 C6 . . . 91.5(2) y
C3 C4 C5 . . . 140.8(3) y


loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?

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

#=============================================================================
# Additional structures (last six sections and associated data_? identifiers) 
# may be added at this point.                                                 
#=============================================================================

# The following lines are used to test the character set of files sent by     
# network email or other means. They are not part of the CIF data set.        
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789              
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ 
