# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_BIF-2-Ag
_database_code_depnum_ccdc_archive 'CCDC 2081806'
loop_
_audit_author_name
_audit_author_address
'Mihails Arhangelskis'
;University of Warsaw
Poland
;
_audit_update_record             
;
2021-05-04 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;

_chemical_name_systematic        
; ?
;
_chemical_name_common            
catena-[(m4-tetrakis(2-Methyl-1H-imidazol-1-yl)borate-N3,N3',N3'',N3''')-silver(i)]
_chemical_formula_moiety         'C16 H20 Ag B N8'
_chemical_formula_structural     'Ag B (C4 H5 N2)2'
_chemical_formula_analytical     ?
_chemical_formula_sum            'C16 H20 Ag B N8'
_chemical_formula_weight         443.07


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

# POWDER SPECIMEN AND CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_name_H-M            'P 1 21 1'
_space_group_name_Hall           'P 2yb'

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

_cell_length_a                   7.5198(4)
_cell_length_b                   16.3763(9)
_cell_length_c                   7.5876(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.136(6)
_cell_angle_gamma                90
_cell_volume                     934.38(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293
_cell_measurement_theta_min      8
_cell_measurement_theta_max      60
_cell_measurement_reflns_used    20
_exptl_crystal_density_diffrn    1.5748(2)
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             448

_cell_special_details            
; ?
;



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

_pd_spec_mounting                
; 'packed powder pellet'
;
_pd_spec_mount_mode              reflection

_pd_spec_shape                   flat_sheet

_pd_char_particle_morphology     ?
_pd_char_colour                  white # use ICDD colour descriptions



_pd_prep_temperature             293


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

# 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      293
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_diffrn_source_type              ?
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_source_voltage           40
_diffrn_source_current           30
_diffrn_measurement_device_type  'Bruker D2 PHASER'
_diffrn_detector                 'Position Sensitive Detector'
_diffrn_detector_type            LYNXEYE
_pd_meas_scan_method             cont

_pd_meas_special_details         
;  ?
;

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

_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_monochromator  none

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

_pd_meas_number_of_points        6703
_pd_meas_2theta_range_min        3.001
_pd_meas_2theta_range_max        70.033
_pd_meas_2theta_range_inc        0.01




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

# REFINEMENT DATA

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


# The next three items are given as text.

_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_background_function  'Chebyshev polynomial'


_pd_proc_ls_prof_R_factor        0.068
_pd_proc_ls_prof_wR_factor       0.090
_pd_proc_ls_prof_wR_expected     0.030
_refine_ls_R_I_factor            0.029


_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     52
_refine_ls_number_restraints     22
_refine_ls_number_constraints    108

# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all   2.960


# 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        3
_pd_proc_2theta_range_max        70
_pd_proc_2theta_range_inc        0.0100
_pd_proc_wavelength              1.5418

#


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

_computing_data_collection       'Proto XRD data collector'
_computing_cell_refinement       'TOPAS Academic v. 6'
_computing_structure_solution    'TOPAS Academic v. 6'
_computing_structure_refinement  'TOPAS Academic v. 6'
_computing_molecular_graphics    ?
_computing_publication_material  ?


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


# 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
Ag1 Ag 2 -0.1827(7) 0.4908(8) -0.3243(6) 1 2.89(12)
B1 B 2 0.308(10) 0.236(7) -0.183(11) 1 2.89(12)
N1 N 2 0.080(3) 0.4438(10) -0.169(4) 1 2.89(12)
N2 N 2 0.168(7) 0.3129(13) -0.166(6) 1 2.89(12)
C1 C 2 0.120(5) 0.3788(12) -0.268(5) 1 2.89(12)
C2 C 2 0.107(4) 0.4203(16) 0.003(4) 1 2.89(12)
H1 H 2 0.088(6) 0.462(2) 0.113(4) 1 2.89(12)
C3 C 2 0.161(7) 0.3403(18) 0.008(5) 1 2.89(12)
H2 H 2 0.200(9) 0.302(3) 0.118(6) 1 2.89(12)
C4 C 2 0.117(7) 0.382(2) -0.465(4) 1 2.89(12)
H3 H 2 0.045(7) 0.437(3) -0.507(4) 1 2.89(12)
H4 H 2 0.052(9) 0.328(3) -0.525(5) 1 2.89(12)
H5 H 2 0.253(7) 0.385(3) -0.520(5) 1 2.89(12)
N3 N 2 0.679(4) 0.3706(9) -0.379(4) 1 2.89(12)
N4 N 2 0.484(6) 0.274(2) -0.305(6) 1 2.89(12)
C5 C 2 0.604(5) 0.3314(15) -0.245(4) 1 2.89(12)
C6 C 2 0.607(5) 0.3381(18) -0.531(4) 1 2.89(12)
C7 C 2 0.487(6) 0.279(2) -0.487(6) 1 2.89(12)
C8 C 2 0.644(7) 0.351(3) -0.057(4) 1 2.89(12)
H6 H 2 0.647(6) 0.359(3) -0.661(4) 1 2.89(12)
H7 H 2 0.402(8) 0.241(3) -0.568(8) 1 2.89(12)
H8 H 2 0.786(7) 0.365(3) -0.044(4) 1 2.89(12)
H9 H 2 0.612(9) 0.300(3) 0.032(5) 1 2.89(12)
H10 H 2 0.569(8) 0.404(3) -0.012(4) 1 2.89(12)
N5 N 2 0.097(3) 0.0832(13) -0.431(4) 1 2.89(12)
N6 N 2 0.237(5) 0.175(2) -0.261(6) 1 2.89(12)
C9 C 2 0.246(4) 0.0993(18) -0.342(5) 1 2.89(12)
C10 C 2 -0.013(4) 0.1495(15) -0.406(5) 1 2.89(12)
C11 C 2 0.071(6) 0.2061(17) -0.302(6) 1 2.89(12)
H11 H 2 -0.146(4) 0.153(2) -0.462(7) 1 2.89(12)
H12 H 2 0.025(7) 0.264(2) -0.252(8) 1 2.89(12)
C12 C 2 0.397(4) 0.041(3) -0.331(7) 1 2.89(12)
H13 H 2 0.376(4) -0.007(2) -0.431(7) 1 2.89(12)
H14 H 2 0.526(4) 0.070(3) -0.355(9) 1 2.89(12)
H15 H 2 0.404(6) 0.011(3) -0.201(8) 1 2.89(12)
N7 N 2 0.317(4) 0.0933(11) 0.185(4) 1 2.89(12)
N8 N 2 0.377(7) 0.202(2) 0.019(7) 1 2.89(12)
C13 C 2 0.246(5) 0.1561(16) 0.097(5) 1 2.89(12)
C14 C 2 0.499(4) 0.0987(17) 0.163(6) 1 2.89(12)
C15 C 2 0.537(5) 0.166(2) 0.061(7) 1 2.89(12)
H17 H 2 0.663(6) 0.188(3) 0.013(10) 1 2.89(12)
C16 C 2 0.051(5) 0.170(2) 0.082(8) 1 2.89(12)
H18 H 2 -0.015(4) 0.141(3) 0.194(9) 1 2.89(12)
H19 H 2 0.017(7) 0.236(3) 0.082(11) 1 2.89(12)
H20 H 2 -0.005(7) 0.143(4) -0.039(8) 1 2.89(12)
H16 H 2 0.589(4) 0.054(2) 0.220(7) 1 2.89(12)
#==============================================================================

# BOND LENGTHS AND ANGLES

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 2.42(3) . ?
Ag1 N3 2.26(2) 1_455 ?
Ag1 N5 2.48(3) 2_554 ?
Ag1 N7 2.23(3) 2_555 ?
N1 C1 1.34(4) . ?
N1 C2 1.38(4) . ?
N2 C1 1.38(4) . ?
N2 C3 1.40(6) . ?
N2 B1 1.65(11) . ?
N3 C5 1.33(4) . ?
N3 C6 1.38(4) . ?
N4 C5 1.38(5) . ?
N4 C7 1.38(6) . ?
N4 B1 1.73(9) . ?
N5 C9 1.33(4) . ?
N5 C10 1.38(3) . ?
N6 C9 1.39(5) . ?
N6 C11 1.38(6) . ?
N6 B1 1.28(11) . ?
N7 C13 1.34(4) . ?
N7 C14 1.38(4) . ?
N8 C13 1.37(6) . ?
N8 C15 1.38(6) . ?
N8 B1 1.71(10) . ?
C1 C4 1.50(5) . ?
C2 C3 1.37(4) . ?
C5 C8 1.49(4) . ?
C6 C7 1.37(5) . ?
C9 C12 1.49(5) . ?
C10 C11 1.37(5) . ?
C13 C16 1.49(5) . ?
C14 C15 1.38(5) . ?
C2 H1 1.09(4) . ?
C3 H2 1.08(6) . ?
C4 H3 1.10(6) . ?
C4 H4 1.11(6) . ?
C4 H5 1.11(7) . ?
C6 H6 1.09(5) . ?
C7 H7 1.08(7) . ?
C8 H8 1.10(7) . ?
C8 H9 1.10(6) . ?
C8 H10 1.09(7) . ?
C10 H11 1.09(5) . ?
C11 H12 1.08(5) . ?
C12 H13 1.10(7) . ?
C12 H14 1.10(5) . ?
C12 H15 1.10(8) . ?
C14 H16 1.09(5) . ?
C15 H17 1.08(6) . ?
C16 H18 1.09(8) . ?
C16 H19 1.11(6) . ?
C16 H20 1.10(8) . ?

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 N3 100.8(9) . 1_455 ?
N1 Ag1 N5 110.2(8) . 2_554 ?
N1 Ag1 N7 112.3(10) . 2_555 ?
N3 Ag1 N5 120.9(10) 1_455 2_554 ?
N3 Ag1 N7 122.3(10) 1_455 2_555 ?
N5 Ag1 N7 90.8(10) 2_554 2_555 ?
Ag1 N1 C1 99(2) . . ?
Ag1 N1 C2 132.0(19) . . ?
C1 N1 C2 106(2) . . ?
C1 N2 C3 106(3) . . ?
C1 N2 B1 136(5) . . ?
C3 N2 B1 110(4) . . ?
C5 N3 C6 107(2) . . ?
Ag1 N3 C5 118(2) 1_655 . ?
Ag1 N3 C6 132(2) 1_655 . ?
C5 N4 C7 106(3) . . ?
C5 N4 B1 125(5) . . ?
C7 N4 B1 125(4) . . ?
C9 N5 C10 106(2) . . ?
Ag1 N5 C9 106.3(19) 2_544 . ?
Ag1 N5 C10 138(2) 2_544 . ?
C9 N6 C11 106(3) . . ?
C9 N6 B1 152(5) . . ?
C11 N6 B1 101(5) . . ?
C13 N7 C14 107(3) . . ?
Ag1 N7 C13 130(2) 2_545 . ?
Ag1 N7 C14 124(2) 2_545 . ?
C13 N8 C15 107(3) . . ?
N1 C2 H1 122(3) . . ?
C3 C2 H1 128(3) . . ?
N2 C3 H2 122(4) . . ?
C2 C3 H2 131(4) . . ?
C1 C4 H3 109(3) . . ?
C1 C4 H4 113(4) . . ?
C1 C4 H5 112(4) . . ?
H3 C4 H4 109(5) . . ?
H3 C4 H5 108(5) . . ?
H4 C4 H5 107(5) . . ?
N3 C6 H6 122(4) . . ?
C7 C6 H6 129(4) . . ?
N4 C7 H7 121(5) . . ?
C6 C7 H7 131(5) . . ?
C5 C8 H8 109(4) . . ?
C5 C8 H9 112(4) . . ?
C5 C8 H10 112(4) . . ?
H8 C8 H9 109(6) . . ?
H8 C8 H10 108(6) . . ?
H9 C8 H10 107(5) . . ?
C13 N8 B1 110(5) . . ?
C15 N8 B1 128(5) . . ?
N1 C1 N2 112(3) . . ?
N1 C1 C4 122(3) . . ?
N2 C1 C4 126(3) . . ?
N1 C2 C3 110(3) . . ?
N2 C3 C2 107(3) . . ?
N3 C5 N4 111(3) . . ?
N3 C5 C8 123(3) . . ?
N4 C5 C8 126(3) . . ?
N3 C6 C7 109(3) . . ?
N4 C7 C6 107(3) . . ?
N5 C9 N6 111(3) . . ?
N5 C9 C12 123(3) . . ?
N6 C9 C12 126(3) . . ?
N5 C10 C11 110(3) . . ?
N6 C11 C10 107(3) . . ?
N7 C13 N8 111(3) . . ?
N7 C13 C16 123(3) . . ?
N8 C13 C16 126(3) . . ?
N7 C14 C15 109(3) . . ?
N8 C15 C14 107(3) . . ?
N2 B1 N4 105(6) . . ?
N2 B1 N6 112(5) . . ?
N2 B1 N8 112(5) . . ?
N4 B1 N6 111(6) . . ?
N4 B1 N8 111(5) . . ?
N6 B1 N8 107(7) . . ?
N5 C10 H11 123(3) . . ?
C11 C10 H11 128(3) . . ?
N6 C11 H12 122(5) . . ?
C10 C11 H12 131(5) . . ?
C9 C12 H13 108(4) . . ?
C9 C12 H14 113(5) . . ?
C9 C12 H15 112(4) . . ?
H13 C12 H14 109(5) . . ?
H13 C12 H15 108(5) . . ?
H14 C12 H15 108(5) . . ?
N7 C14 H16 122(3) . . ?
C15 C14 H16 129(4) . . ?
N8 C15 H17 123(5) . . ?
C14 C15 H17 130(5) . . ?
C13 C16 H18 109(4) . . ?
C13 C16 H19 112(4) . . ?
C13 C16 H20 112(5) . . ?
H18 C16 H19 109(6) . . ?
H18 C16 H20 108(5) . . ?
H19 C16 H20 108(7) . . ?

# start Validation Reply Form
_vrf_PLAT342_BIF-2-Ag            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0475 Ang.  
RESPONSE: Structure was solved from powder data, the model includes 
4 symmetry-independent imidazole linkers, 
resulting in a higher number of refinable parameters 
and higher esds on atom coordinates.
;
_vrf_PLAT412_BIF-2-Ag            
;
PROBLEM: Short Intra XH3 .. XHn     H2       ..H19      .       1.77 Ang.  
RESPONSE: Structure was solved from powder data, 
therefore postions of hydrogen atoms are less accurate.
;
_exptl_crystal_colour            white
_exptl_crystal_description       powder
_symmetry_space_group_name_H-M   P21
_refine_special_details          'Rietveld refinmenet from powder XRD'
####################################################################### 
# 
# 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_CA28
_database_code_depnum_ccdc_archive 'CCDC 2084944'
loop_
_audit_author_name
_audit_author_address
'Hatem Titi'
;McGill University 
Canada
;
_audit_update_record             
;
2021-05-20 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        
'1-hydroxybutan-2-aminium tetra(imidazol-1-yl)borate dihydrate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H36 B N9 O3'
_chemical_formula_weight         461.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P n'
_space_group_name_Hall           'P -2yac'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   7.3725(2)
_cell_length_b                   7.2227(2)
_cell_length_c                   23.4925(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.826(2)
_cell_angle_gamma                90
_cell_volume                     1239.31(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2896
_cell_measurement_theta_min      6.416
_cell_measurement_theta_max      72.419

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_F_000             496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.122
_exptl_absorpt_coefficient_mu    0.699
_shelx_estimated_absorpt_T_min   0.873
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6035
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker AXS D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17841
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         6.416
_diffrn_reflns_theta_max         72.419
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3987
_reflns_number_gt                2896
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.995

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  'enCIFer 2020.2.0'
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0556P)²+0.4668P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.017(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.1(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3987
_refine_ls_number_parameters     308
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1484
_refine_ls_wR_factor_gt          0.1180
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.4313(8) 0.0484(7) 0.4768(3) 0.0478(12) Uani 1 1 d . . . . .
N1A N 0.5564(5) -0.0433(5) 0.52709(18) 0.0505(9) Uani 1 1 d . . . . .
N1B N 0.3251(5) -0.1006(5) 0.43837(17) 0.0495(10) Uani 1 1 d . . . . .
N1C N 0.5479(5) 0.1627(5) 0.43967(17) 0.0473(9) Uani 1 1 d . . . . .
N1D N 0.2951(5) 0.1760(5) 0.50257(17) 0.0475(9) Uani 1 1 d . . . . .
N3A N 0.7250(7) -0.0853(6) 0.6130(2) 0.0695(13) Uani 1 1 d . . . . .
N3B N 0.2544(6) -0.3034(6) 0.3670(2) 0.0589(11) Uani 1 1 d . . . . .
N3C N 0.6383(6) 0.3052(6) 0.36379(19) 0.0572(11) Uani 1 1 d . . . . .
N3D N 0.1186(6) 0.2916(6) 0.5643(2) 0.0608(11) Uani 1 1 d . . . . .
C2A C 0.6398(7) 0.0371(7) 0.5767(2) 0.0548(12) Uani 1 1 d . . . . .
C2B C 0.3884(7) -0.2091(7) 0.3970(2) 0.0521(11) Uani 1 1 d . . . . .
C2C C 0.4982(6) 0.2275(6) 0.3848(2) 0.0478(11) Uani 1 1 d . . . . .
C2D C 0.2046(7) 0.1429(7) 0.5489(2) 0.0517(11) Uani 1 1 d . . . . .
C4A C 0.6953(10) -0.2542(8) 0.5853(3) 0.081(2) Uani 1 1 d . . . . .
H4A H 0.739283 -0.367368 0.600177 0.097 Uiso 1 1 calc R U . . .
C4B C 0.0971(7) -0.2545(7) 0.3890(2) 0.0584(13) Uani 1 1 d . . . . .
H4B H -0.019551 -0.299015 0.375941 0.070 Uiso 1 1 calc R U . . .
C4C C 0.7849(7) 0.2917(8) 0.4067(2) 0.0598(13) Uani 1 1 d . . . . .
H4C H 0.902404 0.335243 0.404385 0.072 Uiso 1 1 calc R U . . .
C4D C 0.1525(7) 0.4275(7) 0.5267(2) 0.0597(13) Uani 1 1 d . . . . .
H4D H 0.108734 0.548191 0.527130 0.072 Uiso 1 1 calc R U . . .
C5A C 0.5936(8) -0.2306(7) 0.5339(3) 0.0649(15) Uani 1 1 d . . . . .
H5A H 0.555042 -0.323333 0.507508 0.078 Uiso 1 1 calc R U . . .
C5B C 0.1377(7) -0.1318(7) 0.4325(2) 0.0541(12) Uani 1 1 d . . . . .
H5B H 0.055445 -0.078418 0.454322 0.065 Uiso 1 1 calc R U . . .
C5C C 0.7316(7) 0.2056(7) 0.4525(2) 0.0550(12) Uani 1 1 d . . . . .
H5C H 0.805660 0.179450 0.486862 0.066 Uiso 1 1 calc R U . . .
C5D C 0.2587(7) 0.3613(6) 0.4888(2) 0.0526(11) Uani 1 1 d . . . . .
H5D H 0.299909 0.427099 0.459002 0.063 Uiso 1 1 calc R U . . .
C6A C 0.6403(8) 0.2382(7) 0.5905(3) 0.0619(14) Uani 1 1 d . . . . .
H6AA H 0.612034 0.308136 0.555716 0.093 Uiso 1 1 calc R U . . .
H6AB H 0.759022 0.273310 0.609431 0.093 Uiso 1 1 calc R U . . .
H6AC H 0.550075 0.262929 0.615428 0.093 Uiso 1 1 calc R U . . .
C6B C 0.5810(8) -0.2193(9) 0.3853(3) 0.0722(17) Uani 1 1 d . . . . .
H6BA H 0.602133 -0.337009 0.368425 0.108 Uiso 1 1 calc R U . . .
H6BB H 0.662136 -0.205400 0.420666 0.108 Uiso 1 1 calc R U . . .
H6BC H 0.603420 -0.122023 0.359313 0.108 Uiso 1 1 calc R U . . .
C6C C 0.3129(7) 0.2119(8) 0.3508(2) 0.0588(13) Uani 1 1 d . . . . .
H6CA H 0.287609 0.321057 0.327741 0.088 Uiso 1 1 calc R U . . .
H6CB H 0.222760 0.199443 0.376434 0.088 Uiso 1 1 calc R U . . .
H6CC H 0.308806 0.105208 0.326278 0.088 Uiso 1 1 calc R U . . .
C6D C 0.2008(9) -0.0383(8) 0.5791(3) 0.0698(16) Uani 1 1 d . . . . .
H6DA H 0.090670 -0.047111 0.596568 0.105 Uiso 1 1 calc R U . . .
H6DB H 0.305153 -0.047301 0.608256 0.105 Uiso 1 1 calc R U . . .
H6DC H 0.204004 -0.137158 0.551964 0.105 Uiso 1 1 calc R U . . .
O1S O 0.0992(6) 0.3195(6) 0.67966(18) 0.0743(12) Uani 1 1 d D . . . .
H1S H 0.096(5) 0.328(10) 0.6417(2) 0.111 Uiso 1 1 calc DR U . . .
N6S N 0.0768(6) 0.6495(6) 0.74412(19) 0.0567(10) Uani 1 1 d . . . . .
H6SA H 0.035839 0.764086 0.736643 0.085 Uiso 1 1 calc R U . . .
H6SB H 0.112324 0.637385 0.781678 0.085 Uiso 1 1 calc R U . . .
H6SC H -0.012313 0.568916 0.732962 0.085 Uiso 1 1 calc R U . . .
C2S C 0.2604(9) 0.4067(9) 0.7073(3) 0.0744(16) Uani 1 1 d . . . . .
H2SA H 0.360903 0.382174 0.685738 0.089 Uiso 1 1 calc R U . . .
H2SB H 0.291873 0.354502 0.745452 0.089 Uiso 1 1 calc R U . . .
C3S C 0.2357(8) 0.6128(8) 0.7123(3) 0.0611(13) Uani 1 1 d . . . . .
H3S H 0.207687 0.664493 0.673485 0.073 Uiso 1 1 calc R U . . .
C4S C 0.4073(8) 0.7061(8) 0.7421(3) 0.0718(16) Uani 1 1 d . . . . .
H4SA H 0.437477 0.651648 0.779983 0.086 Uiso 1 1 calc R U . . .
H4SB H 0.507520 0.679279 0.720624 0.086 Uiso 1 1 calc R U . . .
C5S C 0.3942(10) 0.9140(9) 0.7489(3) 0.088(2) Uani 1 1 d . . . . .
H5SA H 0.357805 0.969448 0.711931 0.132 Uiso 1 1 calc R U . . .
H5SB H 0.511257 0.962078 0.765090 0.132 Uiso 1 1 calc R U . . .
H5SC H 0.305099 0.942270 0.773824 0.132 Uiso 1 1 calc R U . . .
O1W O 0.9227(6) 0.0026(5) 0.71528(18) 0.0707(11) Uani 1 1 d . . . . .
O2W O 0.2789(6) -0.3871(6) 0.25069(19) 0.0779(12) Uani 1 1 d . . . . .
H2WA H 0.263445 -0.374793 0.287427 0.117 Uiso 1 1 d R U . . .
H2WB H 0.308040 -0.277406 0.237179 0.117 Uiso 1 1 d R U . . .
H1WA H 0.855481 -0.032691 0.682732 0.117 Uiso 1 1 d R U . . .
H1WB H 0.998959 0.091955 0.707595 0.117 Uiso 1 1 d R U . . .


_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
B1 N1C 1.544(7) . ?
B1 N1D 1.546(7) . ?
B1 N1A 1.546(6) . ?
B1 N1B 1.547(6) . ?
N1A C2A 1.371(6) . ?
N1A C5A 1.385(6) . ?
N1B C2B 1.378(6) . ?
N1B C5B 1.388(6) . ?
N1C C2C 1.374(6) . ?
N1C C5C 1.382(6) . ?
N1D C2D 1.374(6) . ?
N1D C5D 1.395(6) . ?
N3A C2A 1.325(7) . ?
N3A C4A 1.385(8) . ?
N3B C2B 1.322(6) . ?
N3B C4B 1.378(7) . ?
N3C C2C 1.328(6) . ?
N3C C4C 1.377(7) . ?
N3D C2D 1.322(7) . ?
N3D C4D 1.366(7) . ?
C2A C6A 1.489(7) . ?
C2B C6B 1.484(7) . ?
C2C C6C 1.490(7) . ?
C2D C6D 1.490(7) . ?
C4A C5A 1.344(8) . ?
C4A H4A 0.9300 . ?
C4B C5B 1.355(7) . ?
C4B H4B 0.9300 . ?
C4C C5C 1.348(7) . ?
C4C H4C 0.9300 . ?
C4D C5D 1.351(7) . ?
C4D H4D 0.9300 . ?
C5A H5A 0.9300 . ?
C5B H5B 0.9300 . ?
C5C H5C 0.9300 . ?
C5D H5D 0.9300 . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
C6B H6BA 0.9600 . ?
C6B H6BB 0.9600 . ?
C6B H6BC 0.9600 . ?
C6C H6CA 0.9600 . ?
C6C H6CB 0.9600 . ?
C6C H6CC 0.9600 . ?
C6D H6DA 0.9600 . ?
C6D H6DB 0.9600 . ?
C6D H6DC 0.9600 . ?
O1S C2S 1.422(7) . ?
O1S H1S 0.890(3) . ?
N6S C3S 1.497(7) . ?
N6S H6SA 0.8900 . ?
N6S H6SB 0.8900 . ?
N6S H6SC 0.8900 . ?
C2S C3S 1.506(8) . ?
C2S H2SA 0.9700 . ?
C2S H2SB 0.9700 . ?
C3S C4S 1.518(8) . ?
C3S H3S 0.9800 . ?
C4S C5S 1.514(9) . ?
C4S H4SA 0.9700 . ?
C4S H4SB 0.9700 . ?
C5S H5SA 0.9600 . ?
C5S H5SB 0.9600 . ?
C5S H5SC 0.9600 . ?
O1W H1WA 0.8899 . ?
O1W H1WB 0.8904 . ?
O2W H2WA 0.8903 . ?
O2W H2WB 0.8903 . ?

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
N1C B1 N1D 110.1(4) . . ?
N1C B1 N1A 109.9(4) . . ?
N1D B1 N1A 107.9(4) . . ?
N1C B1 N1B 108.6(4) . . ?
N1D B1 N1B 109.8(4) . . ?
N1A B1 N1B 110.5(4) . . ?
C2A N1A C5A 104.9(4) . . ?
C2A N1A B1 128.3(4) . . ?
C5A N1A B1 126.5(4) . . ?
C2B N1B C5B 105.4(4) . . ?
C2B N1B B1 127.8(4) . . ?
C5B N1B B1 126.1(4) . . ?
C2C N1C C5C 104.9(4) . . ?
C2C N1C B1 127.9(4) . . ?
C5C N1C B1 126.9(4) . . ?
C2D N1D C5D 104.6(4) . . ?
C2D N1D B1 128.2(4) . . ?
C5D N1D B1 126.6(4) . . ?
C2A N3A C4A 104.8(5) . . ?
C2B N3B C4B 105.9(4) . . ?
C2C N3C C4C 105.7(4) . . ?
C2D N3D C4D 105.7(4) . . ?
N3A C2A N1A 112.5(4) . . ?
N3A C2A C6A 121.6(5) . . ?
N1A C2A C6A 125.9(5) . . ?
N3B C2B N1B 111.6(4) . . ?
N3B C2B C6B 122.7(5) . . ?
N1B C2B C6B 125.7(5) . . ?
N3C C2C N1C 111.8(4) . . ?
N3C C2C C6C 122.4(4) . . ?
N1C C2C C6C 125.8(4) . . ?
N3D C2D N1D 112.2(4) . . ?
N3D C2D C6D 122.9(5) . . ?
N1D C2D C6D 124.9(4) . . ?
C5A C4A N3A 110.1(5) . . ?
C5A C4A H4A 125.0 . . ?
N3A C4A H4A 125.0 . . ?
C5B C4B N3B 109.8(4) . . ?
C5B C4B H4B 125.1 . . ?
N3B C4B H4B 125.1 . . ?
C5C C4C N3C 109.4(5) . . ?
C5C C4C H4C 125.3 . . ?
N3C C4C H4C 125.3 . . ?
C5D C4D N3D 110.2(4) . . ?
C5D C4D H4D 124.9 . . ?
N3D C4D H4D 124.9 . . ?
C4A C5A N1A 107.7(5) . . ?
C4A C5A H5A 126.1 . . ?
N1A C5A H5A 126.1 . . ?
C4B C5B N1B 107.3(5) . . ?
C4B C5B H5B 126.4 . . ?
N1B C5B H5B 126.4 . . ?
C4C C5C N1C 108.2(4) . . ?
C4C C5C H5C 125.9 . . ?
N1C C5C H5C 125.9 . . ?
C4D C5D N1D 107.3(5) . . ?
C4D C5D H5D 126.4 . . ?
N1D C5D H5D 126.4 . . ?
C2A C6A H6AA 109.5 . . ?
C2A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
C2A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C2B C6B H6BA 109.5 . . ?
C2B C6B H6BB 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
C2B C6B H6BC 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C2C C6C H6CA 109.5 . . ?
C2C C6C H6CB 109.5 . . ?
H6CA C6C H6CB 109.5 . . ?
C2C C6C H6CC 109.5 . . ?
H6CA C6C H6CC 109.5 . . ?
H6CB C6C H6CC 109.5 . . ?
C2D C6D H6DA 109.5 . . ?
C2D C6D H6DB 109.5 . . ?
H6DA C6D H6DB 109.5 . . ?
C2D C6D H6DC 109.5 . . ?
H6DA C6D H6DC 109.5 . . ?
H6DB C6D H6DC 109.5 . . ?
C2S O1S H1S 109.5 . . ?
C3S N6S H6SA 109.5 . . ?
C3S N6S H6SB 109.5 . . ?
H6SA N6S H6SB 109.5 . . ?
C3S N6S H6SC 109.5 . . ?
H6SA N6S H6SC 109.5 . . ?
H6SB N6S H6SC 109.5 . . ?
O1S C2S C3S 111.8(5) . . ?
O1S C2S H2SA 109.3 . . ?
C3S C2S H2SA 109.3 . . ?
O1S C2S H2SB 109.3 . . ?
C3S C2S H2SB 109.3 . . ?
H2SA C2S H2SB 107.9 . . ?
N6S C3S C2S 108.9(5) . . ?
N6S C3S C4S 110.5(5) . . ?
C2S C3S C4S 111.8(5) . . ?
N6S C3S H3S 108.5 . . ?
C2S C3S H3S 108.5 . . ?
C4S C3S H3S 108.5 . . ?
C5S C4S C3S 115.3(5) . . ?
C5S C4S H4SA 108.5 . . ?
C3S C4S H4SA 108.5 . . ?
C5S C4S H4SB 108.5 . . ?
C3S C4S H4SB 108.5 . . ?
H4SA C4S H4SB 107.5 . . ?
C4S C5S H5SA 109.5 . . ?
C4S C5S H5SB 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
C4S C5S H5SC 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
H1WA O1W H1WB 109.1 . . ?
H2WA O2W H2WB 109.0 . . ?

_refine_diff_density_max         0.152
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.039




####################################################################### 
# 
# 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_BIF-3-Ag
_database_code_depnum_ccdc_archive 'CCDC 2081807'
loop_
_audit_author_name
_audit_author_address
'Mihails Arhangelskis'
;University of Warsaw
Poland
;
_audit_update_record             
;
2021-05-04 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;

_chemical_name_systematic        
; ?
;
_chemical_name_common            
catena-[(m4-tetrakis(2-Methyl-1H-imidazol-1-yl)borate-N3,N3',N3'',N3''')-silver(i)]
_chemical_formula_moiety         'C16 H20 B Ag N8'
_chemical_formula_structural     'Ag B (C4 H5 N2)2'
_chemical_formula_analytical     ?
_chemical_formula_sum            'C16 H20 Ag B N8'
_chemical_formula_weight         443.07


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

# POWDER SPECIMEN AND CRYSTAL DATA

_space_group_crystal_system      cubic
_space_group_name_H-M            'P -4 3 n'
_space_group_name_Hall           'P -4n 2 3'

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

_cell_length_a                   16.6659(3)
_cell_length_b                   16.6659(3)
_cell_length_c                   16.6659(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4629.0(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    293
_cell_measurement_theta_min      3
_cell_measurement_theta_max      70
_cell_measurement_reflns_used    20
_exptl_crystal_density_diffrn    0.95363(4)
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344

_cell_special_details            
; ?
;



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

_pd_spec_mounting                
; 'packed powder pellet'
;
_pd_spec_mount_mode              reflection

_pd_spec_shape                   flat_sheet

_pd_char_particle_morphology     ?
_pd_char_colour                  white # use ICDD colour descriptions



_pd_prep_temperature             293


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

# 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      293
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_diffrn_source_type              ?
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_source_voltage           40
_diffrn_source_current           30
_diffrn_measurement_device_type  'Bruker D2 PHASER'
_diffrn_detector                 'Position Sensitive Detector'
_diffrn_detector_type            LYNXEYE
_pd_meas_scan_method             cont

_pd_meas_special_details         
;  ?
;

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

_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_monochromator  none

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

_pd_meas_number_of_points        6702
_pd_meas_2theta_range_min        3.001
_pd_meas_2theta_range_max        70.011
_pd_meas_2theta_range_inc        0.01




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

# REFINEMENT DATA

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


# The next three items are given as text.

_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_background_function  'Chebyshev polynomial'


_pd_proc_ls_prof_R_factor        0.060
_pd_proc_ls_prof_wR_factor       0.076
_pd_proc_ls_prof_wR_expected     0.024
_refine_ls_R_I_factor            0.031


_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     26
_refine_ls_number_restraints     0
_refine_ls_number_constraints    27

# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all   3.143


# 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        3
_pd_proc_2theta_range_max        70
_pd_proc_2theta_range_inc        0.0100
_pd_proc_wavelength              1.5418

#


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

_computing_data_collection       'Proto XRD data collector'
_computing_cell_refinement       'TOPAS Academic v. 6'
_computing_structure_solution    'TOPAS Academic v. 6'
_computing_structure_refinement  'TOPAS Academic v. 6'
_computing_molecular_graphics    ?
_computing_publication_material  ?


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


# 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
Ag1 Ag 6 0.5 0.25 0 1 1.87(6)
B1 B 6 0.25 0.5 0 1 1.87(6)
N1 N 24 0.3031(3) 0.4300(5) 0.0289(4) 1 1.87(6)
N2 N 24 0.3983(4) 0.3352(3) 0.0335(4) 1 1.87(6)
C1 C 24 0.36530(18) 0.39292(18) -0.0099(4) 1 1.87(6)
C2 C 24 0.3563(6) 0.3356(5) 0.1050(4) 1 1.87(6)
H1 H 24 0.3658(9) 0.3014(6) 0.1480(5) 1 1.87(6)
C3 C 24 0.2998(5) 0.3930(6) 0.1030(4) 1 1.87(6)
H2 H 24 0.2645(6) 0.4056(9) 0.1444(5) 1 1.87(6)
C4 C 24 0.3967(4) 0.4159(4) -0.0911(4) 1 1.87(6)
H3 H 24 0.4395(4) 0.3803(6) -0.1059(5) 1 1.87(6)
H4 H 24 0.4163(6) 0.4700(5) -0.0895(5) 1 1.87(6)
H5 H 24 0.3543(5) 0.4119(5) -0.1299(4) 1 1.87(6)
#==============================================================================

# BOND LENGTHS AND ANGLES

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 N2 2.281(6) . ?
Ag1 N2 2.281(6) 2_655 ?
Ag1 N2 2.281(6) 11_554 ?
Ag1 N2 2.281(6) 15_555 ?
N1 C1 1.369(7) . ?
N1 C3 1.381(10) . ?
N1 B1 1.542(7) . ?
N2 C1 1.323(7) . ?
N2 C2 1.382(10) . ?
C1 C4 1.501(9) . ?
C2 C3 1.343(13) . ?
C2 H1 0.929(12) . ?
C3 H2 0.931(12) . ?
C4 H3 0.960(11) . ?
C4 H4 0.959(11) . ?
C4 H5 0.960(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
N2 Ag1 N2 103.0(2) . 2_655 ?
N2 Ag1 N2 112.8(2) . 11_554 ?
N2 Ag1 N2 112.8(2) . 15_555 ?
N2 Ag1 N2 112.8(2) 2_655 11_554 ?
N2 Ag1 N2 112.8(2) 2_655 15_555 ?
N2 Ag1 N2 103.0(2) 11_554 15_555 ?
C1 N1 C3 104.5(6) . . ?
C1 N1 B1 129.0(5) . . ?
C3 N1 B1 126.5(6) . . ?
Ag1 N2 C1 128.9(5) . . ?
Ag1 N2 C2 126.2(5) . . ?
C1 N2 C2 104.9(6) . . ?
N1 C1 N2 112.6(6) . . ?
N1 C1 C4 125.1(5) . . ?
N2 C1 C4 122.2(5) . . ?
N2 C2 C3 109.7(6) . . ?
N1 C3 C2 108.2(7) . . ?
N1 B1 N1 109.2(4) . 3_554 ?
N1 B1 N1 109.9(3) . 21_565 ?
N1 B1 N1 109.2(4) . 4_555 ?
N1 B1 N1 109.2(4) 3_554 21_565 ?
N1 B1 N1 109.9(3) 3_554 4_555 ?
N1 B1 N1 109.2(4) 21_565 4_555 ?
N2 C2 H1 125.2(12) . . ?
C3 C2 H1 125.1(11) . . ?
N1 C3 H2 126.0(12) . . ?
C2 C3 H2 125.9(11) . . ?
C1 C4 H3 109.5(8) . . ?
C1 C4 H4 109.5(8) . . ?
C1 C4 H5 109.5(7) . . ?
H3 C4 H4 109.6(10) . . ?
H3 C4 H5 109.3(9) . . ?
H4 C4 H5 109.6(10) . . ?

# start Validation Reply Form
_vrf_PLAT602_BIF-3-Ag            
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check 
RESPONSE: The structure is porous, as confirmed by BET measurements. 
The lack of solvent in the pores was also confirmed 
by thermogravimetric analysis.
;
_vrf_PLAT049_BIF-3-Ag            
;
PROBLEM: Calculated Density Less Than 1.0 gcm-3 .........     0.9537 Check 
RESPONSE: The low density of the material is explained by the 
large voids present in the structure. 
Porosity was confirmed by BET.
;
_vrf_PLAT110_BIF-3-Ag            
;
PROBLEM: ADDSYM Detects Potential Lattice Translation ...          ? Check 
RESPONSE: The transformation to I symmetry is ruled out 
by non-zero reflections, such as hkl 210, 320, 520.
;
_vrf_PLAT112_BIF-3-Ag            
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         I        100 %Fit  
RESPONSE: The I symmetry is ruled out by non-zero reflections, 
such as hkl 210, 320, 520.
;
_vrf_PLAT113_BIF-3-Ag            
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group      I-43m Check 
RESPONSE: The I-43m space group is ruled out by reflections inconsistent with I symmetry, 
such as hkl 210, 320, 520.
The closely related material with SOD topology, Zinc-methylimidazolate (ZIF-8) 
has I-43m symmetry, because the imidazolate linker has identical metal nodes 
connecting on both sides. 
In the case of BIF-Ag-3, the imidazolate linker is coordinated 
to Ag atom on one side and B atom on the other side, thus reducing the 
overall symmetry of the crystal strucutre.
;
# end Validation Reply Form
_exptl_crystal_colour            white
_exptl_crystal_description       powder
_symmetry_space_group_name_H-M   P-43n
_refine_special_details          'Rietveld refinmenet from powder XRD'
