# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_NdAg
_database_code_depnum_ccdc_archive 'CCDC 2207031'
loop_
_audit_author_name
_audit_author_address
'KUNAL KUMAR'
;University of Tokyo
Japan
;
_audit_update_record             
;
2022-11-14 deposited with the CCDC.	2022-12-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_NdAg                
;
PROBLEM: Check Calcd Resid. Dens.  2.92Ang From C1              5.29 eA-3
RESPONSE: Due to presence two heavier elements in the crystal structure Nd(III) and Ag(I) atoms, we observed strong diffuse scattering of X-rays with smaller density unassignable q peaks. Attempt to improve by including several disorder models does not improve refinement parameters.  Therefore, residual density appear due to presence of heavier elements.
;
_vrf_PLAT972_NdAg                
;
PROBLEM: Check Calcd Resid. Dens.  0.87Ang From O1             -5.09 eA-3
RESPONSE: Due to presence two heavier elements in the crystal structure Nd(III) and Ag(I) atoms, we observed strong diffuse scattering of X-rays with smaller density unassignable q peaks. Attempt to improve by including several disorder models does not improve refinement parameters.  Therefore, residual density appear due to presence of heavier elements.
;
_vrf_PLAT973_NdAg                
;
PROBLEM: Check Calcd Positive Resid. Density on       Nd1       2.30 eA-3
RESPONSE: Due to presence two heavier elements in the crystal structure Nd(III) and Ag(I) atoms, we observed strong diffuse scattering of X-rays with smaller density unassignable q peaks. Attempt to improve by including several disorder models does not improve refinement parameters.  Therefore, residual density appear due to presence of heavier elements.
;
_vrf_PLAT976_NdAg                
;
PROBLEM: Check Calcd Resid. Dens.  0.87Ang From O1      .      -5.09 eA-3
RESPONSE: Due to presence two heavier elements in the crystal structure Nd(III) and Ag(I) atoms, we observed strong diffuse scattering of X-rays with smaller density unassignable q peaks. Attempt to improve by including several disorder models does not improve refinement parameters.  Therefore, residual density appear due to presence of heavier elements.
;
_vrf_PLAT975_NdAg                
;
PROBLEM: Check Calcd Resid. Dens.  0.58Ang From O1      .       1.80 eA-3
RESPONSE: Due to presence two heavier elements in the crystal structure Nd(III) and Ag(I) atoms, we observed strong diffuse scattering of X-rays with smaller density unassignable q peaks. Attempt to improve by including several disorder models does not improve refinement parameters.  Therefore, residual density appear due to presence of heavier elements.
;
# Added during the CSD deposition process: Monday 14 November 2022 07:53 AM
# end Validation Reply Form


_audit_creation_date             2022-11-11T16:28:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
'[Neodymium(III)tris(aqua)][tris(dicyanoargentate(I))]'
_chemical_formula_moiety         'C6 H6 Ag3 N6 Nd1 O3'
_chemical_formula_sum            'C6 H6 Ag3 N6 Nd O3'
_chemical_formula_weight         678.02

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63/m c m'
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_Int_Tables_number      193
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-x+y, y, z+1/2'
'y, x, z'
'x, x-y, z+1/2'
'x-y, -y, z'
'-y, -x, z+1/2'
'-x, -x+y, z'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
'x-y, -y, -z-1/2'
'-y, -x, -z'
'-x, -x+y, -z-1/2'
'-x+y, y, -z'
'y, x, -z-1/2'
'x, x-y, -z'

_cell_length_a                   6.7124(9)
_cell_length_b                   6.7124(9)
_cell_length_c                   18.6187(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     726.50(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    90
_cell_measurement_reflns_used    2872
_cell_measurement_theta_min      3.50
_cell_measurement_theta_max      27.38

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            'light blue'
_exptl_crystal_size_max          0.107
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.025
_exptl_crystal_density_diffrn    3.099
_exptl_crystal_F_000             618
_exptl_crystal_recrystallization_method 'Crystalized from water solution'

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    7.507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.121
_exptl_absorpt_correction_T_max  0.279
_shelx_estimated_absorpt_T_min   0.501
_shelx_estimated_absorpt_T_max   0.835

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed X-ray tube'
_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Image Plate'
_diffrn_detector_type            'Rigaku IP'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_number            5322
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.505
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.973
_reflns_Friedel_coverage         0
_reflns_number_total             326
_reflns_number_gt                307
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'RAPID AUTO (Rigaku, 2011)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+43.7396P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         326
_refine_ls_number_parameters     24
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0833
_refine_ls_wR_factor_ref         0.1295
_refine_ls_wR_factor_gt          0.1265
_refine_ls_goodness_of_fit_ref   1.416
_refine_ls_restrained_S_all      1.402
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.564
_refine_diff_density_min         -3.962
_refine_diff_density_rms         0.288

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Nd1-H1b \\sim Nd1-H1a
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: H1a(0.25) H1b(0.25)
5.a Rotating group:
 O1(H1a,H1b)
;

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Nd1 Nd 0 0 0.75 0.0116(5) Uani 1 12 d DS T P . .
Ag1 Ag 0.5 0.5 0.5 0.0399(8) Uani 1 4 d S T P . .
O1 O -0.369(3) -0.369(3) 0.75 0.032(3) Uani 1 4 d S TU P . .
H1A H -0.447329 -0.446888 0.78695 0.049 Uiso 0.5 2 d DR U P . .
H1B H -0.446996 -0.447242 0.71305 0.049 Uiso 0.5 2 d DR U P . .
N1 N 0.262(3) 0.262(3) 0.6489(8) 0.027(4) Uani 1 2 d S T P . .
C1 C 0.346(3) 0.346(3) 0.5955(10) 0.023(4) Uani 1 2 d S T P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Nd1 O1 2.47(2) . ?
Nd1 O1 2.47(2) 3 ?
Nd1 O1 2.47(2) 14_557 ?
Nd1 N1 2.575(15) 18_557 ?
Nd1 N1 2.575(16) 16_557 ?
Nd1 N1 2.575(15) 5 ?
Nd1 N1 2.575(16) . ?
Nd1 N1 2.575(15) 3 ?
Nd1 N1 2.575(15) 14_557 ?
Ag1 Ag1 3.3562(4) 3_655 ?
Ag1 Ag1 3.3562(4) 5_565 ?
Ag1 Ag1 3.3562(4) 5_665 ?
Ag1 Ag1 3.3562(4) 3_665 ?
Ag1 C1 2.055(19) 13_666 ?
Ag1 C1 2.055(19) . ?
O1 H1A 0.8669 . ?
O1 H1B 0.867 . ?
N1 C1 1.15(2) . ?

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 Nd1 O1 120.000(7) . 3 ?
O1 Nd1 O1 120.000(8) . 14_557 ?
O1 Nd1 O1 120.00(2) 3 14_557 ?
O1 Nd1 N1 70.05(15) 14_557 3 ?
O1 Nd1 N1 133.0(4) 14_557 5 ?
O1 Nd1 N1 70.05(16) . 14_557 ?
O1 Nd1 N1 133.0(4) 3 18_557 ?
O1 Nd1 N1 70.05(16) . 3 ?
O1 Nd1 N1 70.05(16) . 5 ?
O1 Nd1 N1 70.05(15) 3 5 ?
O1 Nd1 N1 70.05(15) 14_557 . ?
O1 Nd1 N1 70.05(15) 14_557 18_557 ?
O1 Nd1 N1 133.0(4) . 16_557 ?
O1 Nd1 N1 70.05(16) . 18_557 ?
O1 Nd1 N1 70.05(15) 3 16_557 ?
O1 Nd1 N1 133.0(4) . . ?
O1 Nd1 N1 133.0(4) 14_557 14_557 ?
O1 Nd1 N1 70.05(15) 3 14_557 ?
O1 Nd1 N1 133.0(4) 3 3 ?
O1 Nd1 N1 70.05(15) 3 . ?
O1 Nd1 N1 70.05(15) 14_557 16_557 ?
N1 Nd1 N1 140.1(3) 16_557 5 ?
N1 Nd1 N1 72.5(6) 16_557 18_557 ?
N1 Nd1 N1 93.9(8) . 16_557 ?
N1 Nd1 N1 140.1(3) 16_557 3 ?
N1 Nd1 N1 140.1(3) 5 18_557 ?
N1 Nd1 N1 72.5(6) 5 3 ?
N1 Nd1 N1 140.1(3) . 14_557 ?
N1 Nd1 N1 72.5(6) 18_557 14_557 ?
N1 Nd1 N1 93.9(8) 5 14_557 ?
N1 Nd1 N1 72.5(6) 16_557 14_557 ?
N1 Nd1 N1 72.5(6) . 5 ?
N1 Nd1 N1 140.1(3) 3 14_557 ?
N1 Nd1 N1 93.9(8) 3 18_557 ?
N1 Nd1 N1 140.1(3) . 18_557 ?
N1 Nd1 N1 72.5(6) . 3 ?
Ag1 Ag1 Ag1 180 3_655 3_665 ?
Ag1 Ag1 Ag1 60 3_655 5_665 ?
Ag1 Ag1 Ag1 120 3_655 5_565 ?
Ag1 Ag1 Ag1 180 5_565 5_665 ?
Ag1 Ag1 Ag1 120 3_665 5_665 ?
Ag1 Ag1 Ag1 60 3_665 5_565 ?
C1 Ag1 Ag1 104.5(3) 13_666 3_655 ?
C1 Ag1 Ag1 75.5(3) . 3_655 ?
C1 Ag1 Ag1 104.5(3) . 3_665 ?
C1 Ag1 Ag1 75.5(3) 13_666 5_665 ?
C1 Ag1 Ag1 104.5(3) . 5_665 ?
C1 Ag1 Ag1 75.5(3) 13_666 3_665 ?
C1 Ag1 Ag1 75.5(3) . 5_565 ?
C1 Ag1 Ag1 104.5(3) 13_666 5_565 ?
C1 Ag1 C1 180 . 13_666 ?
Nd1 O1 H1A 127.5 . . ?
Nd1 O1 H1B 127.5 . . ?
H1A O1 H1B 105 . . ?
C1 N1 Nd1 166.6(17) . . ?
N1 C1 Ag1 180(2) . . ?

_olex2_exptl_crystal_mounting_method 'Crystals mounted with cryoloop'
_olex2_submission_special_instructions 'No special instructions were received'

# END of CIF
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
####################################################################### 
# 
# 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_SmAg
_database_code_depnum_ccdc_archive 'CCDC 2207033'
loop_
_audit_author_name
_audit_author_address
'KUNAL KUMAR'
;University of Tokyo
Japan
;
_audit_update_record             
;
2022-11-14 deposited with the CCDC.	2022-12-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_SmAg                
;
PROBLEM: Check Calcd Resid. Dens.  2.91Ang From C1              5.28 eA-3
RESPONSE: Due to presence two heavier elements in the crystal structure Sm(III) and Ag(I) atoms, we observed strong diffuse scattering of X-rays with smaller density unassignable q peaks. Attempt to improve by including several disorder models does not improve refinement parameters.  Therefore, residual density appear due to presence of heavier elements.
;
_vrf_PLAT976_SmAg                
;
PROBLEM: Check Calcd Resid. Dens.  0.66Ang From O1      .      -2.25 eA-3
RESPONSE: Due to presence two heavier elements in the crystal structure Sm(III) and Ag(I) atoms, we observed strong diffuse scattering of X-rays with smaller density unassignable q peaks. Attempt to improve by including several disorder models does not improve refinement parameters.  Therefore, residual density appear due to presence of heavier elements.
;
# Added during the CSD deposition process: Monday 14 November 2022 07:53 AM
# end Validation Reply Form


_audit_creation_date             2022-11-11T17:16:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
'[Smarium(III)tris(aqua)][tris(dicyanoargentate(I))]'
_chemical_formula_moiety         'C6 H6 Ag3 N6 O3 Sm1'
_chemical_formula_sum            'C6 H6 Ag3 N6 O3 Sm'
_chemical_formula_weight         684.13

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63/m c m'
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_Int_Tables_number      193
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-x+y, y, z+1/2'
'y, x, z'
'x, x-y, z+1/2'
'x-y, -y, z'
'-y, -x, z+1/2'
'-x, -x+y, z'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
'x-y, -y, -z-1/2'
'-y, -x, -z'
'-x, -x+y, -z-1/2'
'-x+y, y, -z'
'y, x, -z-1/2'
'x, x-y, -z'

_cell_length_a                   6.6484(5)
_cell_length_b                   6.6484(5)
_cell_length_c                   18.6378(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     713.44(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    200.15
_cell_measurement_reflns_used    4288
_cell_measurement_theta_min      3.54
_cell_measurement_theta_max      27.43

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            'light green'
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.082
_exptl_crystal_density_diffrn    3.185
_exptl_crystal_F_000             622
_exptl_crystal_recrystallization_method 'Crystalized from water solution'

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    8.121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.012
_exptl_absorpt_correction_T_max  0.018
_shelx_estimated_absorpt_T_min   0.261
_shelx_estimated_absorpt_T_max   0.556

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed X-ray tube'
_diffrn_ambient_temperature      200
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Image Plate'
_diffrn_detector_type            'Rigaku IP'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_number            6154
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.539
_diffrn_reflns_theta_max         27.437
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_Friedel_coverage         0
_reflns_number_total             330
_reflns_number_gt                329
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'RAPID AUTO (Rigaku, 2011)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+16.2492P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0256(15)
_refine_ls_number_reflns         330
_refine_ls_number_parameters     24
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.0745
_refine_ls_wR_factor_gt          0.0743
_refine_ls_goodness_of_fit_ref   1.378
_refine_ls_restrained_S_all      1.372
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.558
_refine_diff_density_min         -1.589
_refine_diff_density_rms         0.191

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Fixed Sof: H1a(0.25) H1b(0.25)
4.a Riding coordinates:
 O1(H1a,H1b)
;

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Sm1 Sm 0 0 0.75 0.0077(4) Uani 1 12 d S T P . .
Ag1 Ag 0.5 0.5 0.5 0.0249(4) Uani 1 4 d S T P . .
O1 O -0.3711(19) -0.3711(19) 0.75 0.026(2) Uani 1 4 d S TU P . .
H1A H -0.451698 -0.4517 0.78691 0.039 Uiso 0.5 2 d R U P . .
H1B H -0.451698 -0.4517 0.71309 0.039 Uiso 0.5 2 d R U P . .
N1 N 0.2622(12) 0.2622(12) 0.6500(4) 0.0170(18) Uani 1 2 d S T P . .
C1 C 0.3460(16) 0.3460(16) 0.5958(5) 0.0144(19) Uani 1 2 d S T P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Sm1 O1 2.467(13) . ?
Sm1 O1 2.467(13) 3 ?
Sm1 O1 2.467(13) 14_557 ?
Sm1 N1 2.552(8) 18_557 ?
Sm1 N1 2.552(8) 16_557 ?
Sm1 N1 2.552(8) 5 ?
Sm1 N1 2.552(8) . ?
Sm1 N1 2.552(8) 3 ?
Sm1 N1 2.552(8) 14_557 ?
Ag1 Ag1 3.3242(3) 3_655 ?
Ag1 Ag1 3.3242(3) 5_565 ?
Ag1 Ag1 3.3242(3) 5_665 ?
Ag1 Ag1 3.3242(3) 3_665 ?
Ag1 C1 2.059(9) 13_666 ?
Ag1 C1 2.059(9) . ?
O1 H1A 0.872 . ?
O1 H1B 0.872 . ?
N1 C1 1.153(13) . ?

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 Sm1 O1 120.000(4) . 3 ?
O1 Sm1 O1 120.000(4) . 14_557 ?
O1 Sm1 O1 120.000(11) 3 14_557 ?
O1 Sm1 N1 70.03(7) 14_557 3 ?
O1 Sm1 N1 133.09(19) 14_557 5 ?
O1 Sm1 N1 70.03(8) . 14_557 ?
O1 Sm1 N1 133.09(19) 3 18_557 ?
O1 Sm1 N1 70.03(8) . 3 ?
O1 Sm1 N1 70.03(8) . 5 ?
O1 Sm1 N1 70.03(7) 3 5 ?
O1 Sm1 N1 70.03(7) 14_557 . ?
O1 Sm1 N1 70.03(7) 14_557 18_557 ?
O1 Sm1 N1 133.09(19) . 16_557 ?
O1 Sm1 N1 70.03(8) . 18_557 ?
O1 Sm1 N1 70.03(7) 3 16_557 ?
O1 Sm1 N1 133.09(19) . . ?
O1 Sm1 N1 133.09(19) 14_557 14_557 ?
O1 Sm1 N1 70.03(7) 3 14_557 ?
O1 Sm1 N1 133.09(19) 3 3 ?
O1 Sm1 N1 70.03(7) 3 . ?
O1 Sm1 N1 70.03(7) 14_557 16_557 ?
N1 Sm1 N1 140.05(15) 16_557 5 ?
N1 Sm1 N1 72.6(3) 16_557 18_557 ?
N1 Sm1 N1 93.8(4) . 16_557 ?
N1 Sm1 N1 140.05(15) 16_557 3 ?
N1 Sm1 N1 140.05(15) 5 18_557 ?
N1 Sm1 N1 72.6(3) 5 3 ?
N1 Sm1 N1 140.05(15) . 14_557 ?
N1 Sm1 N1 72.6(3) 18_557 14_557 ?
N1 Sm1 N1 93.8(4) 5 14_557 ?
N1 Sm1 N1 72.6(3) 16_557 14_557 ?
N1 Sm1 N1 72.6(3) . 5 ?
N1 Sm1 N1 140.05(15) 3 14_557 ?
N1 Sm1 N1 93.8(4) 3 18_557 ?
N1 Sm1 N1 140.05(15) . 18_557 ?
N1 Sm1 N1 72.6(3) . 3 ?
Ag1 Ag1 Ag1 180 3_655 3_665 ?
Ag1 Ag1 Ag1 60 3_655 5_665 ?
Ag1 Ag1 Ag1 120 3_655 5_565 ?
Ag1 Ag1 Ag1 180 5_565 5_665 ?
Ag1 Ag1 Ag1 120 3_665 5_665 ?
Ag1 Ag1 Ag1 60 3_665 5_565 ?
C1 Ag1 Ag1 104.40(13) 13_666 3_655 ?
C1 Ag1 Ag1 75.60(13) . 3_655 ?
C1 Ag1 Ag1 104.40(13) . 3_665 ?
C1 Ag1 Ag1 75.60(13) 13_666 5_665 ?
C1 Ag1 Ag1 104.40(13) . 5_665 ?
C1 Ag1 Ag1 75.60(13) 13_666 3_665 ?
C1 Ag1 Ag1 75.60(13) . 5_565 ?
C1 Ag1 Ag1 104.40(13) 13_666 5_565 ?
C1 Ag1 C1 180.0(6) . 13_666 ?
Sm1 O1 H1A 127.9 . . ?
Sm1 O1 H1B 127.9 . . ?
H1A O1 H1B 104.2 . . ?
C1 N1 Sm1 165.8(8) . . ?
N1 C1 Ag1 179.1(10) . . ?

_olex2_exptl_crystal_mounting_method 'Crystal mounted with cryoloop'
_olex2_submission_special_instructions 'No special instructions were received'

# END of CIF
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
####################################################################### 
# 
# 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_SmAu
_database_code_depnum_ccdc_archive 'CCDC 2207034'
loop_
_audit_author_name
_audit_author_address
'KUNAL KUMAR'
;University of Tokyo
Japan
;
_audit_update_record             
;
2022-11-14 deposited with the CCDC.	2022-12-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_SmAu                
;
PROBLEM: Check Calcd Resid. Dens.  0.85Ang From O1              3.64 eA-3
RESPONSE: Due to presence two heavier elements in the crystal structure Sm(III) and Au(I) atoms, we observed strong diffuse scattering of X-rays with smaller density unassignable q peaks. Attempt to improve by including several disorder models does not improve refinement parameters.  Therefore, residual density appear due to presence of heavier elements.
;
_vrf_PLAT973_SmAu                
;
PROBLEM: Check Calcd Positive Resid. Density on       Sm1       2.77 eA-3
RESPONSE: Due to presence two heavier elements in the crystal structure Sm(III) and Au(I) atoms, we observed strong diffuse scattering of X-rays with smaller density unassignable q peaks. Attempt to improve by including several disorder models does not improve refinement parameters.  Therefore, residual density appear due to presence of heavier elements.
;
_vrf_PLAT975_SmAu                
;
PROBLEM: Check Calcd Resid. Dens.  0.85Ang From O1      .       3.64 eA-3
RESPONSE: Due to presence two heavier elements in the crystal structure Sm(III) and Au(I) atoms, we observed strong diffuse scattering of X-rays with smaller density unassignable q peaks. Attempt to improve by including several disorder models does not improve refinement parameters.  Therefore, residual density appear due to presence of heavier elements.
;
_vrf_PLAT972_SmAu                
;
PROBLEM: Check Calcd Resid. Dens.  2.91Ang From C1             -2.74 eA-3
RESPONSE: Due to presence two heavier elements in the crystal structure Sm(III) and Au(I) atoms, we observed strong diffuse scattering of X-rays with smaller density unassignable q peaks. Attempt to improve by including several disorder models does not improve refinement parameters.  Therefore, residual density appear due to presence of heavier elements.
;
# Added during the CSD deposition process: Monday 14 November 2022 07:53 AM
# end Validation Reply Form


_audit_creation_date             2022-11-11T17:40:28-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
'[Smarium(III)tris(aqua)][tris(dicyano(aurate(I)))]'
_chemical_formula_moiety         'C6 H6 Au3 N6 O3 Sm1'
_chemical_formula_sum            'C6 H6 Au3 N6 O3 Sm'
_chemical_formula_weight         951.42

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63/m c m'
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_Int_Tables_number      193
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-y, -x, -z'
'-x+y, y, -z'
'x, x-y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, z'

_cell_length_a                   6.55147(17)
_cell_length_b                   6.55147(17)
_cell_length_c                   18.5170(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     688.30(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    90
_cell_measurement_reflns_used    6367
_cell_measurement_theta_min      3.561
_cell_measurement_theta_max      29.345

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            'light green'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    4.591
_exptl_crystal_F_000             814
_exptl_crystal_recrystallization_method 'Crystalized from water solution'

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    36.085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.41.107a (Rigaku Oxford Diffraction, 2021)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.33576
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Rotating Anode'
_diffrn_source_type              'Rotating Anode'
_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_detector                 CCD
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0642646
_diffrn_orient_matrix_ub_12      0.1245574
_diffrn_orient_matrix_ub_13      0.0032187
_diffrn_orient_matrix_ub_21      0.0841236
_diffrn_orient_matrix_ub_22      0.0051758
_diffrn_orient_matrix_ub_23      -0.0251594
_diffrn_orient_matrix_ub_31      -0.066524
_diffrn_orient_matrix_ub_32      0.0093871
_diffrn_orient_matrix_ub_33      -0.0286977
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_number            16490
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.591
_diffrn_reflns_theta_max         28.918
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_Friedel_coverage         0
_reflns_number_total             360
_reflns_number_gt                320
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0338P)²+3.2303P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0059(4)
_refine_ls_number_reflns         360
_refine_ls_number_parameters     24
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0206
_refine_ls_wR_factor_ref         0.0637
_refine_ls_wR_factor_gt          0.0629
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_restrained_S_all      1.207
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.228
_refine_diff_density_min         -1.324
_refine_diff_density_rms         0.339

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Sm1-H1A \\sim Sm1-H1B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: H1A(0.25) H1B(0.25)
5.a Riding coordinates:
 O1(H1A,H1B)
;

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Au1 Au 0.5 0.5 0.5 0.0059(2) Uani 1 4 d S T P . .
Sm1 Sm 1 1 0.75 0.0054(2) Uani 1 12 d DS T P . .
O1 O 1.3715(9) 1.3715(9) 0.75 0.0137(11) Uani 1 4 d S TU P . .
H1A H 1.451046 1.45105 0.7863 0.021 Uiso 0.5 2 d DR U P . .
H1B H 1.451046 1.45105 0.7137 0.021 Uiso 0.5 2 d DR U P . .
N1 N 0.7314(6) 0.7314(6) 0.6491(2) 0.0097(9) Uani 1 2 d S T P . .
C1 C 0.6453(8) 0.6453(8) 0.5947(3) 0.0077(10) Uani 1 2 d S T P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Au1 Au1 3.27574(8) 2_655 ?
Au1 Au1 3.27574(8) 3_565 ?
Au1 Au1 3.27574(9) 3_665 ?
Au1 Au1 3.27574(8) 2_665 ?
Au1 C1 1.995(5) . ?
Au1 C1 1.995(5) 13_666 ?
Sm1 O1 2.434(6) . ?
Sm1 O1 2.434(6) 3_675 ?
Sm1 O1 2.434(6) 2_765 ?
Sm1 N1 2.567(4) . ?
Sm1 N1 2.567(4) 3_675 ?
Sm1 N1 2.567(4) 18_677 ?
Sm1 N1 2.567(4) 16_557 ?
Sm1 N1 2.567(4) 2_765 ?
Sm1 N1 2.567(4) 17_767 ?
O1 H1A 0.8505 . ?
O1 H1B 0.8505 . ?
N1 C1 1.155(7) . ?

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
Au1 Au1 Au1 180 2_655 2_665 ?
Au1 Au1 Au1 60 2_655 3_665 ?
Au1 Au1 Au1 60 2_665 3_565 ?
Au1 Au1 Au1 180 3_565 3_665 ?
Au1 Au1 Au1 120 2_665 3_665 ?
Au1 Au1 Au1 120 2_655 3_565 ?
C1 Au1 Au1 76.20(7) . 3_665 ?
C1 Au1 Au1 76.20(7) 13_666 2_655 ?
C1 Au1 Au1 103.80(7) 13_666 2_665 ?
C1 Au1 Au1 103.80(7) . 2_655 ?
C1 Au1 Au1 103.80(7) 13_666 3_665 ?
C1 Au1 Au1 103.80(7) . 3_565 ?
C1 Au1 Au1 76.20(7) 13_666 3_565 ?
C1 Au1 Au1 76.20(7) . 2_665 ?
C1 Au1 C1 180.0(3) 13_666 . ?
O1 Sm1 O1 120.000(2) . 3_675 ?
O1 Sm1 O1 120.0000(10) . 2_765 ?
O1 Sm1 O1 120.000(7) 3_675 2_765 ?
O1 Sm1 N1 133.29(10) . . ?
O1 Sm1 N1 133.29(10) 2_765 17_767 ?
O1 Sm1 N1 69.95(4) . 17_767 ?
O1 Sm1 N1 69.95(4) 2_765 16_557 ?
O1 Sm1 N1 69.95(4) 2_765 18_677 ?
O1 Sm1 N1 133.29(10) 3_675 3_675 ?
O1 Sm1 N1 69.95(4) 3_675 17_767 ?
O1 Sm1 N1 69.95(4) 3_675 . ?
O1 Sm1 N1 69.95(4) . 3_675 ?
O1 Sm1 N1 133.29(10) 2_765 2_765 ?
O1 Sm1 N1 69.95(4) 2_765 3_675 ?
O1 Sm1 N1 69.95(4) 2_765 . ?
O1 Sm1 N1 69.95(4) 3_675 16_557 ?
O1 Sm1 N1 133.29(10) . 16_557 ?
O1 Sm1 N1 69.95(4) . 2_765 ?
O1 Sm1 N1 69.95(4) . 18_677 ?
O1 Sm1 N1 69.95(4) 3_675 2_765 ?
O1 Sm1 N1 133.29(10) 3_675 18_677 ?
N1 Sm1 N1 72.86(15) 18_677 17_767 ?
N1 Sm1 N1 93.4(2) . 16_557 ?
N1 Sm1 N1 139.90(8) . 17_767 ?
N1 Sm1 N1 93.42(19) 17_767 2_765 ?
N1 Sm1 N1 72.86(15) 2_765 3_675 ?
N1 Sm1 N1 139.90(8) 2_765 16_557 ?
N1 Sm1 N1 93.42(19) 18_677 3_675 ?
N1 Sm1 N1 139.90(8) . 18_677 ?
N1 Sm1 N1 72.86(15) 17_767 16_557 ?
N1 Sm1 N1 72.86(15) 18_677 16_557 ?
N1 Sm1 N1 139.90(8) 3_675 16_557 ?
N1 Sm1 N1 72.86(15) . 3_675 ?
N1 Sm1 N1 139.90(8) 18_677 2_765 ?
N1 Sm1 N1 72.86(15) . 2_765 ?
N1 Sm1 N1 139.90(8) 17_767 3_675 ?
Sm1 O1 H1A 127.8 . . ?
Sm1 O1 H1B 127.8 . . ?
H1A O1 H1B 104.4 . . ?
C1 N1 Sm1 165.9(4) . . ?
N1 C1 Au1 179.3(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# END of CIF
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
####################################################################### 
# 
# 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_NdAu
_database_code_depnum_ccdc_archive 'CCDC 2207032'
loop_
_audit_author_name
_audit_author_address
'KUNAL KUMAR'
;University of Tokyo
Japan
;
_audit_update_record             
;
2022-11-14 deposited with the CCDC.	2022-12-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_DIFMN02_NdAu                
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*1.00
RESPONSE: These alerts are generated because there is strong diffuse scattering due to two heavy atoms Nd(III) and Au(I).
;
_vrf_PLAT097_NdAu                
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       8.01 eA-3
RESPONSE: Due to presence two heavier elements in the crystal structure Nd(III) and Au(I) atoms, we observed strong diffuse scattering of X-rays with smaller density unassignable q peaks. Attempt to improve by including several disorder models does not improve refinement parameters.  Therefore, residual density appear due to presence of heavier elements.
;
_vrf_PLAT098_NdAu                
;
PROBLEM: Large Reported Min.  (Negative) Residual Density      -8.06 eA-3
RESPONSE: Due to presence two heavier elements in the crystal structure Nd(III) and Au(I) atoms, we observed strong diffuse scattering of X-rays with smaller density unassignable q peaks. Attempt to improve by including several disorder models does not improve refinement parameters.  Therefore, residual density appear due to presence of heavier elements.
;
_vrf_PLAT201_NdAu                
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          1 Report
RESPONSE: These alerts are generated because there is strong diffuse scattering due to two heavy atoms Nd(III) and Au(I).
;
# Added during the CSD deposition process: Monday 14 November 2022 07:53 AM
# end Validation Reply Form


_audit_creation_date             2022-11-11T16:50:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
'[Neodymium(III)tris(aqua)][tris(dicyano(aurate(I)))]'
_chemical_formula_moiety         'C6 H6 Au3 N6 Nd1 O3'
_chemical_formula_sum            'C6 H6 Au3 N6 Nd O3'
_chemical_formula_weight         945.31

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63/m c m'
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_Int_Tables_number      193
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-x+y, y, z+1/2'
'y, x, z'
'x, x-y, z+1/2'
'x-y, -y, z'
'-y, -x, z+1/2'
'-x, -x+y, z'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
'x-y, -y, -z-1/2'
'-y, -x, -z'
'-x, -x+y, -z-1/2'
'-x+y, y, -z'
'y, x, -z-1/2'
'x, x-y, -z'

_cell_length_a                   6.5682(2)
_cell_length_b                   6.5682(2)
_cell_length_c                   18.6395(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     696.40(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    90
_cell_measurement_reflns_used    7482
_cell_measurement_theta_max      29.2440
_cell_measurement_theta_min      3.5690

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            'light blue'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    4.508
_exptl_crystal_F_000             810
_exptl_crystal_recrystallization_method 'Crystalized from water solution'

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    35.178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.41.107a (Rigaku Oxford Diffraction, 2021)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16921

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Rotating Anode'
_diffrn_source_type              'Rotating Anode'
_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_detector                 CCD
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku (Mo) X-ray DW Source'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_number            19580
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.279
_diffrn_reflns_theta_max         29.225
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.962
_reflns_Friedel_coverage         0
_reflns_number_total             416
_reflns_number_gt                338
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_special_details          
;
 Refined as a 2-component 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)+(0.0744P)²+4.9665P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0079(9)
_refine_ls_number_reflns         416
_refine_ls_number_parameters     24
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.1289
_refine_ls_wR_factor_gt          0.1229
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_restrained_S_all      1.16
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         8.011
_refine_diff_density_min         -8.057
_refine_diff_density_rms         1.529

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#

_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.99948(17)
 0.00052(17)
2. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: H1A(0.25) H1B(0.25)
5.a Riding coordinates:
 O1(H1A,H1B)
;

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Nd1 Nd 0 0 0.75 0.0037(5) Uiso 1 12 d S . P . .
Au1 Au 0.5 0.5 0.5 0.0052(4) Uani 1 4 d S T P . .
O1 O -0.3738(12) -0.3738(12) 0.75 0.0143(15) Uani 1 4 d S TU P . .
H1A H -0.452777 -0.4528 0.78606 0.021 Uiso 0.5 2 d R U P . .
H1B H -0.452777 -0.4528 0.71394 0.021 Uiso 0.5 2 d R U P . .
N1 N 0.2700(8) 0.2700(8) 0.6485(3) 0.0080(13) Uani 1 2 d S T P . .
C1 C 0.3565(11) 0.3565(11) 0.5943(4) 0.0069(13) Uani 1 2 d S T P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Nd1 O1 2.455(8) . ?
Nd1 O1 2.455(8) 3 ?
Nd1 O1 2.455(8) 14_557 ?
Nd1 N1 2.594(5) 14_557 ?
Nd1 N1 2.594(5) 5 ?
Nd1 N1 2.594(5) 3 ?
Nd1 N1 2.594(6) 16_557 ?
Nd1 N1 2.594(5) 18_557 ?
Nd1 N1 2.594(6) . ?
Au1 Au1 3.28410(10) 3_655 ?
Au1 Au1 3.28410(10) 5_565 ?
Au1 Au1 3.28410(10) 5_665 ?
Au1 Au1 3.28410(10) 3_665 ?
Au1 C1 1.994(7) . ?
Au1 C1 1.994(7) 13_666 ?
O1 H1A 0.8491 . ?
O1 H1B 0.8491 . ?
N1 C1 1.159(9) . ?

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 Nd1 O1 120.000(2) . 3 ?
O1 Nd1 O1 120.000(2) . 14_557 ?
O1 Nd1 O1 120.000(7) 3 14_557 ?
O1 Nd1 N1 70.01(5) 14_557 18_557 ?
O1 Nd1 N1 70.01(5) 14_557 3 ?
O1 Nd1 N1 133.14(13) . . ?
O1 Nd1 N1 70.01(5) 3 14_557 ?
O1 Nd1 N1 70.01(5) . 18_557 ?
O1 Nd1 N1 70.01(5) . 3 ?
O1 Nd1 N1 133.14(13) 3 3 ?
O1 Nd1 N1 70.01(5) 14_557 16_557 ?
O1 Nd1 N1 133.14(12) 14_557 14_557 ?
O1 Nd1 N1 70.01(5) . 5 ?
O1 Nd1 N1 70.01(5) . 14_557 ?
O1 Nd1 N1 70.01(5) 3 5 ?
O1 Nd1 N1 133.14(13) . 16_557 ?
O1 Nd1 N1 70.01(5) 14_557 . ?
O1 Nd1 N1 70.01(5) 3 . ?
O1 Nd1 N1 133.14(12) 3 18_557 ?
O1 Nd1 N1 70.01(5) 3 16_557 ?
O1 Nd1 N1 133.14(13) 14_557 5 ?
N1 Nd1 N1 72.6(2) 5 3 ?
N1 Nd1 N1 93.7(3) 5 14_557 ?
N1 Nd1 N1 140.01(10) 16_557 5 ?
N1 Nd1 N1 140.01(10) 5 18_557 ?
N1 Nd1 N1 140.01(10) 3 14_557 ?
N1 Nd1 N1 93.7(3) 3 18_557 ?
N1 Nd1 N1 93.7(3) 16_557 . ?
N1 Nd1 N1 140.01(10) 14_557 . ?
N1 Nd1 N1 72.6(2) 3 . ?
N1 Nd1 N1 72.6(2) 5 . ?
N1 Nd1 N1 140.01(10) 16_557 3 ?
N1 Nd1 N1 140.01(10) 18_557 . ?
N1 Nd1 N1 72.6(2) 18_557 14_557 ?
N1 Nd1 N1 72.6(2) 16_557 14_557 ?
N1 Nd1 N1 72.6(2) 16_557 18_557 ?
Au1 Au1 Au1 180 3_655 3_665 ?
Au1 Au1 Au1 60 3_655 5_665 ?
Au1 Au1 Au1 120 3_655 5_565 ?
Au1 Au1 Au1 180 5_565 5_665 ?
Au1 Au1 Au1 120 3_665 5_665 ?
Au1 Au1 Au1 60 3_665 5_565 ?
C1 Au1 Au1 76.32(9) . 3_655 ?
C1 Au1 Au1 103.68(9) 13_666 3_655 ?
C1 Au1 Au1 76.32(9) 13_666 3_665 ?
C1 Au1 Au1 103.68(9) . 5_665 ?
C1 Au1 Au1 76.32(9) 13_666 5_665 ?
C1 Au1 Au1 103.68(9) . 3_665 ?
C1 Au1 Au1 103.68(9) 13_666 5_565 ?
C1 Au1 Au1 76.32(9) . 5_565 ?
C1 Au1 C1 180 13_666 . ?
Nd1 O1 H1A 127.7 . . ?
Nd1 O1 H1B 127.7 . . ?
H1A O1 H1B 104.7 . . ?
C1 N1 Nd1 166.2(5) . . ?
N1 C1 Au1 178.9(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.99948(17)
2 0.00052(17)

# END of CIF
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
