# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_pnma
_database_code_depnum_ccdc_archive 'CCDC 2076542'
loop_
_audit_author_name
_audit_author_address
'Tianyu Liu'
;The Ohio State Univerisity
United States of America
;
_audit_update_record             
;
2021-04-10 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;
_audit_creation_date             2020-10-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'Methylammonium silver bromide'
_chemical_formula_moiety         '0.25(Ag4 Br8), 0.5(C2 H12 N2)'
_chemical_formula_sum            'C H6 Ag Br2 N'
_chemical_formula_weight         299.76
_chemical_melting_point          ?
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'
H H 0.0000 0.0000 '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'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_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                   9.0387(11)
_cell_length_b                   4.6831(5)
_cell_length_c                   14.7759(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     625.45(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1183
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.184
_cell_measurement_theta_min      2.642
_shelx_estimated_absorpt_T_max   0.416
_shelx_estimated_absorpt_T_min   0.053
_exptl_absorpt_coefficient_mu    15.857
_exptl_absorpt_correction_T_max  0.0916
_exptl_absorpt_correction_T_min  0.0349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1496 before and 0.0405 after correction. The Ratio of minimum to maximum transmission is 0.3810. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.183
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.451
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.067
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2651
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.494
_diffrn_reflns_theta_min         2.642
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                554
_reflns_number_total             656
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.688
_refine_diff_density_min         -1.804
_refine_diff_density_rms         0.394
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         656
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      0.922
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1161
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H00A(0.5) H00B(0.5) H00C(0.5) H00D(0.5) H00E(0.5) H00F(0.5)
3.a Idealised Me refined as rotating group:
 N004(H00A,H00B,H00C), C005(H00D,H00E,H00F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ag01 Ag 0.52170(10) 0.750000 0.41899(4) 0.0701(4) Uani 1 2 d S T P . .
Br02 Br 0.37286(9) 0.750000 0.26412(5) 0.0524(3) Uani 1 2 d S T P . .
Br03 Br 0.67197(10) 0.250000 0.43483(5) 0.0527(3) Uani 1 2 d S T P . .
N004 N 0.6145(8) 0.250000 0.1976(4) 0.0612(19) Uani 1 2 d S T P . .
H00A H 0.537080 0.342812 0.220375 0.073 Uiso 0.5 1 calc GR . . A -1
H00B H 0.697591 0.336325 0.214919 0.073 Uiso 0.5 1 calc GR . . A -1
H00C H 0.614429 0.070863 0.217746 0.073 Uiso 0.5 1 calc GR . . A -1
C005 C 0.6057(14) 0.250000 0.1002(5) 0.081(3) Uani 1 2 d S T P . .
H00D H 0.519182 0.353168 0.081415 0.122 Uiso 0.5 1 calc GR . . B -1
H00E H 0.599779 0.056882 0.078675 0.122 Uiso 0.5 1 calc GR . . B -1
H00F H 0.692220 0.339950 0.075533 0.122 Uiso 0.5 1 calc GR . . B -1

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
Ag01 0.0847(7) 0.0616(6) 0.0640(5) 0.000 -0.0094(3) 0.000
Br02 0.0495(6) 0.0501(5) 0.0575(5) 0.000 -0.0029(3) 0.000
Br03 0.0619(6) 0.0440(5) 0.0521(5) 0.000 -0.0011(4) 0.000
N004 0.056(5) 0.050(4) 0.078(5) 0.000 0.009(4) 0.000
C005 0.093(9) 0.099(9) 0.052(5) 0.000 -0.004(5) 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
Ag01 Br02 2.6545(10) . ?
Ag01 Br03 2.7171(6) 1_565 ?
Ag01 Br03 2.7171(6) . ?
Ag01 Br03 2.7802(12) 5_666 ?
N004 H00A 0.8900 . ?
N004 H00B 0.8900 . ?
N004 H00C 0.8900 . ?
N004 C005 1.442(9) . ?
C005 H00D 0.9600 . ?
C005 H00E 0.9600 . ?
C005 H00F 0.9600 . ?

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
Br02 Ag01 Br03 109.12(2) . 1_565 ?
Br02 Ag01 Br03 109.12(2) . . ?
Br02 Ag01 Br03 110.53(4) . 5_666 ?
Br03 Ag01 Br03 104.35(3) 1_565 5_666 ?
Br03 Ag01 Br03 104.35(3) . 5_666 ?
Br03 Ag01 Br03 119.04(4) 1_565 . ?
Ag01 Br03 Ag01 75.65(3) . 3_646 ?
Ag01 Br03 Ag01 119.04(4) . 1_545 ?
Ag01 Br03 Ag01 75.65(3) 1_545 3_646 ?
H00A N004 H00B 109.5 . . ?
H00A N004 H00C 109.5 . . ?
H00B N004 H00C 109.5 . . ?
C005 N004 H00A 109.5 . . ?
C005 N004 H00B 109.5 . . ?
C005 N004 H00C 109.5 . . ?
N004 C005 H00D 109.5 . . ?
N004 C005 H00E 109.5 . . ?
N004 C005 H00F 109.5 . . ?
H00D C005 H00E 109.5 . . ?
H00D C005 H00F 109.5 . . ?
H00E C005 H00F 109.5 . . ?

_shelx_res_file                  
;
TITL pnma_a.res in Pnma
    pnma.res
    created by SHELXL-2018/3 at 18:29:13 on 06-Oct-2020
REM Old TITL Pnma in Pnma
REM SHELXT solution in Pnma
REM R1 0.136, Rweak 0.001, Alpha 0.005, Orientation as input
REM Formula found by SHELXT: N2 Ag3
CELL 0.71073 9.0387 4.6831 14.7759 90 90 90
ZERR 4 0.0011 0.0005 0.0013 0 0 0
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,-Z
SYMM 0.5+X,0.5-Y,0.5-Z
SFAC C H Ag Br N
UNIT 4 24 4 8 4
EQIV $1 1-X,-0.5+Y,1-Z
EQIV $2 1-X,2-Y,1-Z

L.S. 4
PLAN  10
SIZE 0.451 0.123 0.067
TEMP 23
FREE Ag01 Ag01_$2
FREE Ag01 Ag01_$1
BOND $H
list 4
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\Pnma.hkl">
REM </olex2.extras>

WGHT    0.100000
FVAR       0.39067
AG01  3    0.521695    0.750000    0.418991    10.50000    0.08468    0.06155 =
         0.06405    0.00000   -0.00938    0.00000
BR02  4    0.372858    0.750000    0.264119    10.50000    0.04946    0.05005 =
         0.05755    0.00000   -0.00287    0.00000
BR03  4    0.671968    0.250000    0.434825    10.50000    0.06189    0.04401 =
         0.05206    0.00000   -0.00111    0.00000
N004  5    0.614545    0.250000    0.197633    10.50000    0.05628    0.04960 =
         0.07777    0.00000    0.00908    0.00000
PART -1
AFIX 137
H00A  2    0.537080    0.342812    0.220375    10.50000   -1.20000
H00B  2    0.697591    0.336325    0.214919    10.50000   -1.20000
H00C  2    0.614429    0.070863    0.217746    10.50000   -1.20000
AFIX   0
PART 0
C005  1    0.605691    0.250000    0.100164    10.50000    0.09277    0.09864 =
         0.05182    0.00000   -0.00393    0.00000
PART -1
AFIX 137
H00D  2    0.519182    0.353168    0.081415    10.50000   -1.50000
H00E  2    0.599779    0.056882    0.078675    10.50000   -1.50000
H00F  2    0.692220    0.339950    0.075533    10.50000   -1.50000
AFIX   0
HKLF 4




REM  pnma_a.res in Pnma
REM wR2 = 0.1161, GooF = S = 0.922, Restrained GooF = 0.922 for all data
REM R1 = 0.0388 for 554 Fo > 4sig(Fo) and 0.0443 for all 656 data
REM 33 parameters refined using 0 restraints

END

WGHT      0.0685      0.0799

REM Highest difference peak  0.688,  deepest hole -1.804,  1-sigma level  0.394
Q1    1   0.4914  0.5081  0.1402  11.00000  0.05    0.69
Q2    1   0.4193  0.5131  0.0589  11.00000  0.05    0.66
Q3    1   0.3983  0.4633  0.1087  11.00000  0.05    0.64
Q4    1   0.8049  0.0052  0.4322  11.00000  0.05    0.64
Q5    1   0.3959  0.5074  0.1819  11.00000  0.05    0.63
Q6    1   0.3584  0.4956  0.1434  11.00000  0.05    0.62
Q7    1   0.5910  0.7500  0.3830  10.50000  0.05    0.61
Q8    1   0.5333  0.0003  0.0286  11.00000  0.05    0.61
Q9    1   0.4452  1.0066  0.3475  11.00000  0.05    0.60
Q10   1   0.6282 -0.0040 -0.0019  11.00000  0.05    0.60
;
_shelx_res_checksum              45076
_olex2_date_sample_submission    2020-10-03
_olex2_submission_original_sample_id MG04134A
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_p21_m1
_database_code_depnum_ccdc_archive 'CCDC 2076543'
loop_
_audit_author_name
_audit_author_address
'Tianyu Liu'
;The Ohio State Univerisity
United States of America
;
_audit_update_record             
;
2021-04-10 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;
_audit_creation_date             2021-02-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'methylammonium silver iodide'
_chemical_formula_moiety         '0.5(Ag4 I6), 0.5(C2 H12 N2)'
_chemical_formula_sum            'C H6 Ag2 I3 N'
_chemical_formula_weight         628.51
_chemical_melting_point          ?
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'
H H 0.0000 0.0000 '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'
I I -0.4742 1.8119 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        P21/m
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   9.019(3)
_cell_length_b                   6.329(2)
_cell_length_c                   9.134(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.431(10)
_cell_angle_gamma                90
_cell_volume                     488.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1704
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.352
_cell_measurement_theta_min      2.380
_shelx_estimated_absorpt_T_max   0.388
_shelx_estimated_absorpt_T_min   0.192
_exptl_absorpt_coefficient_mu    13.404
_exptl_absorpt_correction_T_max  0.0916
_exptl_absorpt_correction_T_min  0.0477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1240 before and 0.0484 after correction. The Ratio of minimum to maximum transmission is 0.5207. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.087
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.428
_diffrn_reflns_theta_min         2.380
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                705
_reflns_number_total             992
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.868
_refine_diff_density_min         -1.434
_refine_diff_density_rms         0.257
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         992
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0563P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0949
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H00A(0.5) H00B(0.5) H00C(0.5) H1A(0.5) H1B(0.5) H1C(0.5)
3.a Idealised Me refined as rotating group:
 N005(H00A,H00B,H00C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
I001 I 0.43266(9) 0.750000 0.11181(9) 0.0549(3) Uani 1 2 d S T P . .
I002 I -0.08120(8) 0.750000 0.14806(8) 0.0523(2) Uani 1 2 d S T P . .
I003 I 0.28412(10) 0.250000 0.41269(9) 0.0593(3) Uani 1 2 d S T P . .
Ag00 Ag 0.18624(8) 0.49961(12) 0.14033(8) 0.0698(3) Uani 1 1 d . . . . .
N005 N 0.6416(13) 0.250000 0.3137(12) 0.090(4) Uani 1 2 d S T P . .
H00A H 0.606319 0.381363 0.289649 0.108 Uiso 0.5 1 calc GR . . A -1
H00B H 0.608104 0.199799 0.387667 0.108 Uiso 0.5 1 calc GR . . A -1
H00C H 0.605215 0.168838 0.229022 0.108 Uiso 0.5 1 calc GR . . A -1
C1 C 0.8132(14) 0.250000 0.3701(13) 0.070(4) Uani 1 2 d S T P . .
H1A H 0.852474 0.339009 0.460601 0.105 Uiso 0.5 1 calc GR . . B -1
H1B H 0.849364 0.302424 0.289796 0.105 Uiso 0.5 1 calc GR . . B -1
H1C H 0.851321 0.108568 0.397290 0.105 Uiso 0.5 1 calc GR . . B -1

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
I001 0.0536(5) 0.0504(5) 0.0619(5) 0.000 0.0218(4) 0.000
I002 0.0491(5) 0.0548(5) 0.0520(5) 0.000 0.0166(4) 0.000
I003 0.0737(6) 0.0540(5) 0.0488(5) 0.000 0.0195(4) 0.000
Ag00 0.0734(5) 0.0615(5) 0.0751(5) 0.0079(3) 0.0264(4) -0.0003(3)
N005 0.081(8) 0.106(10) 0.074(8) 0.000 0.017(7) 0.000
C1 0.078(10) 0.060(8) 0.071(9) 0.000 0.025(8) 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
I001 Ag00 2.8148(12) 4_575 ?
I001 Ag00 2.8149(12) . ?
I002 Ag00 2.9307(12) 2 ?
I002 Ag00 2.9307(12) 3_565 ?
I002 Ag00 2.9076(12) 4_575 ?
I002 Ag00 2.9076(12) . ?
I003 Ag00 2.8161(12) 4_565 ?
I003 Ag00 2.8161(12) . ?
Ag00 Ag00 3.1696(18) 4_575 ?
N005 H00A 0.8900 . ?
N005 H00B 0.8900 . ?
N005 H00C 0.8900 . ?
N005 C1 1.450(14) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?

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
Ag00 I001 Ag00 68.53(4) 4_575 . ?
Ag00 I002 Ag00 72.24(3) 4_575 2 ?
Ag00 I002 Ag00 72.24(3) . 3_565 ?
Ag00 I002 Ag00 66.06(4) 4_575 . ?
Ag00 I002 Ag00 65.24(4) 3_565 2 ?
Ag00 I002 Ag00 106.42(3) 4_575 3_565 ?
Ag00 I002 Ag00 106.42(3) . 2 ?
Ag00 I003 Ag00 68.25(4) 4_565 . ?
I001 Ag00 I002 112.58(4) . . ?
I001 Ag00 I002 103.79(3) . 3_565 ?
I001 Ag00 I003 112.54(3) . . ?
I001 Ag00 Ag00 55.74(2) . 4_575 ?
I002 Ag00 I002 107.76(3) . 3_565 ?
I002 Ag00 Ag00 122.62(2) 3_565 4_575 ?
I002 Ag00 Ag00 56.97(2) . 4_575 ?
I003 Ag00 I002 113.25(4) . 3_565 ?
I003 Ag00 I002 106.93(3) . . ?
I003 Ag00 Ag00 124.13(2) . 4_575 ?
H00A N005 H00B 109.5 . . ?
H00A N005 H00C 109.5 . . ?
H00B N005 H00C 109.5 . . ?
C1 N005 H00A 109.5 . . ?
C1 N005 H00B 109.5 . . ?
C1 N005 H00C 109.5 . . ?
N005 C1 H1A 109.5 . . ?
N005 C1 H1B 109.5 . . ?
N005 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

_shelx_res_file                  
;
TITL p21_m1_a.res in P2(1)/m
    p21_m1.res
    created by SHELXL-2018/3 at 10:39:45 on 22-Feb-2021
REM Old TITL P21_m1 in P2(1)/m
REM SHELXT solution in P2(1)/m
REM R1 0.104, Rweak 0.002, Alpha 0.008, Orientation as input
REM Formula found by SHELXT: N I5
CELL 0.71073 9.0194 6.3293 9.1335 90 110.431 90
ZERR 2 0.0031 0.002 0.0031 0 0.01 0
LATT 1
SYMM -X,0.5+Y,-Z
SFAC C H Ag I N
UNIT 2 12 4 6 2
EQIV $1 +X,0.5-Y,+Z

L.S. 4 0 0
PLAN  20
SIZE 0.184 0.109 0.087
TEMP 23
FREE Ag00 Ag00_$1
BOND $H
list 4
fmap 2 53
acta
REM <olex2.extras>
REM <HklSrc "%.\\P21_m1.hkl">
REM </olex2.extras>

WGHT    0.056300
FVAR       0.35020
I001  4    0.432663    0.750000    0.111813    10.50000    0.05357    0.05040 =
         0.06193    0.00000    0.02178    0.00000
I002  4   -0.081201    0.750000    0.148060    10.50000    0.04914    0.05481 =
         0.05204    0.00000    0.01657    0.00000
I003  4    0.284122    0.250000    0.412695    10.50000    0.07372    0.05402 =
         0.04881    0.00000    0.01950    0.00000
AG00  3    0.186238    0.499610    0.140327    11.00000    0.07337    0.06148 =
         0.07508    0.00789    0.02644   -0.00027
N005  5    0.641641    0.250000    0.313660    10.50000    0.08095    0.10560 =
         0.07446    0.00000    0.01671    0.00000
PART -1
AFIX 137
H00A  2    0.606319    0.381363    0.289649    10.50000   -1.20000
H00B  2    0.608104    0.199799    0.387667    10.50000   -1.20000
H00C  2    0.605215    0.168838    0.229022    10.50000   -1.20000
AFIX   0
PART 0
C1    1    0.813198    0.250000    0.370107    10.50000    0.07836    0.05987 =
         0.07084    0.00000    0.02488    0.00000
PART -1
AFIX 137
H1A   2    0.852474    0.339009    0.460601    10.50000   -1.50000
H1B   2    0.849364    0.302424    0.289796    10.50000   -1.50000
H1C   2    0.851321    0.108568    0.397290    10.50000   -1.50000
AFIX   0
HKLF 4




REM  p21_m1_a.res in P2(1)/m
REM wR2 = 0.0949, GooF = S = 1.007, Restrained GooF = 1.007 for all data
REM R1 = 0.0358 for 705 Fo > 4sig(Fo) and 0.0509 for all 992 data
REM 42 parameters refined using 0 restraints

END

WGHT      0.0560      0.0000

REM Highest difference peak  0.868,  deepest hole -1.434,  1-sigma level  0.257
Q1    1   0.1867  0.7500  0.1331  10.50000  0.05    0.87
Q2    1   0.6397  0.7500  0.1365  10.50000  0.05    0.74
Q3    1   1.0227  0.2500  0.4148  10.50000  0.05    0.72
Q4    1   0.2456  0.5694  0.2331  11.00000  0.05    0.61
Q5    1   0.6695  0.7500  0.3180  10.50000  0.05    0.60
Q6    1   0.8630 -0.0265  0.4160  11.00000  0.05    0.60
Q7    1   0.8260 -0.1557  0.3929  11.00000  0.05    0.59
Q8    1  -0.2618  0.7500  0.1240  10.50000  0.05    0.59
Q9    1  -0.1857  0.7500  0.2656  10.50000  0.05    0.57
Q10   1  -0.0923  0.9924  0.1424  11.00000  0.05    0.57
Q11   1   0.4820  0.5117  0.1384  11.00000  0.05    0.56
Q12   1   1.0208  0.2500  0.2848  10.50000  0.05    0.55
Q13   1   0.1308  0.2500  0.4296  10.50000  0.05    0.54
Q14   1   0.5393  0.2500  0.6095  10.50000  0.05    0.54
Q15   1   0.5667  0.7500  0.2640  10.50000  0.05    0.53
Q16   1   0.4574  0.5181  0.2426  11.00000  0.05    0.53
Q17   1  -0.2893  0.7500 -0.0141  10.50000  0.05    0.53
Q18   1   0.4466  0.2500  0.4451  10.50000  0.05    0.52
Q19   1   0.7122  0.6507  0.2650  11.00000  0.05    0.51
Q20   1   0.9724  0.2500  0.5631  10.50000  0.05    0.51
;
_shelx_res_checksum              28890
_olex2_submission_original_sample_id MAAg2I3
_olex2_submission_special_instructions 'No special instructions were received'
