# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_InNi21B20
_database_code_depnum_ccdc_archive 'CCDC 1560950'
_audit_update_record             
;
2017-07-07 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;

#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------#

_audit_creation_date             ?
_audit_creation_method           'WinCSD program'

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

_chemical_formula_sum            'B20 In Ni21'
_chemical_formula_weight         1563.92
_chemical_melting_point          ?
_chemical_compound_source        ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
In In 1.00 -1.286 3.025 WinCSD
Ni Ni 21.00 .221 .387 WinCSD
B B 20.00 .000 .000 WinCSD

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

loop_
_symmetry_equiv_pos_as_xyz
' x, y, z'
' z, x, y'
' y, z, x'
' x, y, -z'
' z, x, -y'
' y, z, -x'
'-x, y, z'
'-z, x, y'
'-y, z, x'
'-x, y, -z'
'-z, x, -y'
'-y, z, -x'
' y, x, z'
' x, z, y'
' z, y, x'
' y, x, -z'
' x, z, -y'
' z, y, -x'
' y, -x, z'
' x, -z, y'
' z, -y, x'
' y, -x, -z'
' x, -z, -y'
' z, -y, -x'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
'-x, -y, z'
'-z, -x, y'
'-y, -z, x'
' x, -y, -z'
' z, -x, -y'
' y, -z, -x'
' x, -y, z'
' z, -x, y'
' y, -z, x'
'-y, -x, -z'
'-x, -z, -y'
'-z, -y, -x'
'-y, -x, z'
'-x, -z, y'
'-z, -y, x'
'-y, x, -z'
'-x, z, -y'
'-z, y, -x'
'-y, x, z'
'-x, z, y'
'-z, y, x'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P m -3 m'

_cell_length_a                   7.16607(9)
_cell_length_b                   7.16607(9)
_cell_length_c                   7.16607(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     367.99(2)
_cell_formula_units_Z            1

_exptl_crystal_density_diffrn    7.056



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

_diffrn_ambient_temperature      80
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.400730
_exptl_crystal_colour            Grey

_diffrn_radiation_probe          x-ray

_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_monochromator  'Silicon Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_device_type  synchrotron

_cell_measurement_temperature    80
_cell_measurement_theta_min      1
_cell_measurement_theta_max      20.2

_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         ?
_diffrn_reflns_theta_max         20.2


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

_computing_data_collection       ?
_computing_cell_refinement       WinCSD
_computing_data_reduction        WinCSD
_computing_structure_solution    WinCSD
_computing_structure_refinement  WinCSD
_computing_molecular_graphics    ?
_computing_publication_material  'WinCSD (Akselrud et al, 1993)'

#### PLEASE do not forget the following reference :
#L. Akselrud, Yu. Grin.
#WinCSD: software package for crystallographic calculations (Version 4).
#J. Appl. Crystallogr., 2014, 47.

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

# The next two items are given as text
_pd_proc_ls_profile_function     pseudo-Voit
_pd_proc_ls_prof_R_factor        0.080
_refine_ls_R_I_factor            0.064
_pd_proc_ls_prof_wR_factor       0.102
_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle

_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     1/[Yi+σ(Yi)]

_refine_ls_R_factor_gt           ?
_refine_ls_wR_factor_gt          ?
_refine_ls_R_factor_all          ?
_refine_ls_wR_factor_all         ?
_refine_ls_goodness_of_fit_all   1.010
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_parameters     15
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
_atom_site_occupancy
In In 0 0 0 Bani 0.97(1) 1.0
Ni1 Ni 0 0 0.5 Bani 0.85(3) 1.0
Ni2 Ni 0.5 0.2308(1) 0.5 Bani 0.77(2) 1.0
Ni3 Ni 0.28725(5) 0.28725(5) 0 Bani 0.81(1) 1.0
B1 B 0.2921(5) 0.2921(5) 0.2921(5) Biso 1.1(1) 1.0
B2 B 0.5 0.1990(4) 0.1990(4) Biso 0.98(7) 1.0


loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_22
_atom_site_aniso_B_33
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_23
In 0.97(2) 0.97(2) 0.97(2) 0 0 0
Ni1 0.79(3) 0.79(3) 0.95(5) 0 0 0
Ni2 0.72(2) 0.86(4) 0.72(2) 0 0 0
Ni3 0.90(1) 0.90(1) 0.64(3) 0.07(2) 0 0


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
In Ni3 2.9110(4) . yes
In Ni1 3.5830(1) . yes
Ni1 B2 2.017(3) 3_555 yes
Ni1 Ni3 2.5615(4) 2_555 yes
Ni2 B1 2.152(3) . yes
Ni2 B2 2.169(3) . yes
Ni2 Ni3 2.7176(6) 3_555 yes
Ni2 Ni2 2.7278(9) 2_555 yes
Ni2 Ni2 3.308(1) 21_555 yes
Ni3 B1 2.094(3) . yes
Ni3 B2 2.181(2) . yes
Ni3 Ni3 2.9110(4) 2_555 yes
Ni3 Ni3 3.0493(6) 7_655 yes
B1 B2 1.763(4) . yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Ni3 In Ni3 180.0
####################################################################### 
# 
# 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_SnNi21B20
_database_code_depnum_ccdc_archive 'CCDC 1561247'
_audit_update_record             
;
2017-07-07 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;

#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------#

_audit_creation_date             ?
_audit_creation_method           'WinCSD program'

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

_chemical_formula_sum            'B20 Ni21 Sn1'
_chemical_formula_weight         1567.8
_chemical_melting_point          ?
_chemical_compound_source        ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sn Sn 1.00 -.625 1.431 International_Tables_Vol_IV_Table_2.3.1
Ni Ni 21.00 .341 1.118 International_Tables_Vol_IV_Table_2.3.1
B B 20.00 .002 .001 International_Tables_Vol_IV_Table_2.3.1

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

loop_
_symmetry_equiv_pos_as_xyz
' x, y, z'
' z, x, y'
' y, z, x'
' x, y, -z'
' z, x, -y'
' y, z, -x'
'-x, y, z'
'-z, x, y'
'-y, z, x'
'-x, y, -z'
'-z, x, -y'
'-y, z, -x'
' y, x, z'
' x, z, y'
' z, y, x'
' y, x, -z'
' x, z, -y'
' z, y, -x'
' y, -x, z'
' x, -z, y'
' z, -y, x'
' y, -x, -z'
' x, -z, -y'
' z, -y, -x'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
'-x, -y, z'
'-z, -x, y'
'-y, -z, x'
' x, -y, -z'
' z, -x, -y'
' y, -z, -x'
' x, -y, z'
' z, -x, y'
' y, -z, x'
'-y, -x, -z'
'-x, -z, -y'
'-z, -y, -x'
'-y, -x, z'
'-x, -z, y'
'-z, -y, x'
'-y, x, -z'
'-x, z, -y'
'-z, y, -x'
'-y, x, z'
'-x, z, y'
'-z, y, x'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P m -3 m'

_cell_length_a                   7.1834(1)
_cell_length_b                   7.1834(1)
_cell_length_c                   7.1834(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     370.67(2)
_cell_formula_units_Z            1


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

_exptl_crystal_description       Block
_exptl_crystal_colour            Grey
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_chemical_formula_analytical     ?
_exptl_crystal_size_rad          ?
_exptl_absorpt_correction_T_min  0.516
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'Blessing, R. H. (1995) Acta Cryst. A51, 33-38'
_exptl_absorpt_correction_type   Multi-scan
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    7.023
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             738
_exptl_absorpt_coefficient_mu    27.42

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

_cell_measurement_temperature    295.0
_cell_measurement_reflns_used    3035
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      33.2

_diffrn_ambient_temperature      295.0
_diffrn_source_power             1.8
_diffrn_source_voltage           50.0
_diffrn_source_current           36.0
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       
;
AFC7: Eulerian 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       'profile data from φ-scans'
_diffrn_reflns_theta_full        33.2
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measured_fraction_theta_full 1.0

_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -60.0000 - 300.0000
	     Image width: 1.0000
	        Exp time: 80.0000
	   Rotation axis: Phi
	           Omega: -35.0000
	             Chi: -30.0000
	             Phi: 0.0000
	             XTD: 48.9500
	          2theta: -28.0000

;
_diffrn_orient_matrix_UB_11      -0.043185
_diffrn_orient_matrix_UB_12      0.025027
_diffrn_orient_matrix_UB_13      0.129851
_diffrn_orient_matrix_UB_21      0.029311
_diffrn_orient_matrix_UB_22      -0.131390
_diffrn_orient_matrix_UB_23      0.035071
_diffrn_orient_matrix_UB_31      0.128951
_diffrn_orient_matrix_UB_32      0.038247
_diffrn_orient_matrix_UB_33      0.035514
_diffrn_orient_matrix_type       d*Trek

_diffrn_radiation_wavelength     0.710730
_diffrn_radiation_type           MoK\a

_diffrn_reflns_number            3035
_diffrn_reflns_av_R_equivalents  0.089
_diffrn_reflns_av_sigmaI/netI    0.041

_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         ?
_diffrn_reflns_theta_max         33.8

_reflns_number_total             185
_reflns_number_gt                178
_reflns_threshold_expression     I>2σ(I)

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

_computing_data_collection       ?
_computing_cell_refinement       WinCSD
_computing_data_reduction        WinCSD
_computing_structure_solution    WinCSD
_computing_structure_refinement  WinCSD
_computing_molecular_graphics    ?
_computing_publication_material  'WinCSD (Akselrud et al, 1993)'

#### PLEASE do not forget the following reference :
#L. Akselrud, Yu. Grin.
#WinCSD: software package for crystallographic calculations (Version 4).
#J. Appl. Crystallogr., 2014, 47.

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

_refine_special_details          
; ?
;

_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle

_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     4.9923Log(Fₒ)⁴
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     Sheldrick
_refine_ls_extinction_coef       0.0
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_number_reflns         185
_refine_ls_number_parameters     16
_refine_ls_number_restraints     ?
_refine_ls_number_constraints    ?
_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          ?
_refine_ls_shift/su_mean         ?

_refine_ls_R_factor_all          ?
_refine_ls_R_factor_gt           0.063
_refine_ls_wR_factor_all         ?
_refine_ls_wR_factor_ref         0.065
_refine_ls_goodness_of_fit_ref   0.96
_refine_diff_density_max         ?
_refine_diff_density_min         ?

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Sn Sn 0 0 0 Bani 1.48(3) 1.0
Ni1 Ni 0 0 0.5 Bani 1.13(5) 1.0
Ni2 Ni 0.5 0.2324(3) 0.5 Bani 0.82(3) 1.0
Ni3 Ni 0.2888(1) 0.2888(1) 0 Bani 1.05(3) 1.0
B1 B 0.296(1) 0.296(1) 0.296(1) Biso 0.7(2) 1.0
B2 B 0.5 0.1967(9) 0.1967(9) Biso 0.7(2) 1.0



loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_22
_atom_site_aniso_B_33
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_23
Sn 1.48(5) 1.48(5) 1.48(5) 0 0 0
Ni1 0.89(7) 0.89(7) 1.6(2) 0 0 0
Ni2 0.89(7) 0.99(7) 0.89(7) 0 0 0
Ni3 1.22(4) 1.22(4) 0.71(6) 0.21(4) 0 0


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
Sn Ni3 2.934(2) . yes
Sn Ni1 3.5917(1) . yes
Ni1 Ni3 2.570(2) 2_555 yes
Ni3 B1 2.128(7) . yes
Ni3 B2 2.176(5) . yes
Ni3 Ni2 2.719(2) 2_555 yes
Ni3 Ni3 2.934(2) 2_555 yes
Ni3 Ni3 3.034(3) 7_655 yes
Ni2 B2 2.194(6) . yes
Ni2 B1 2.122(7) . yes
Ni2 Ni2 2.719(2) 2_555 yes
B1 B2 1.779(8) . yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Ni3 Sn Ni3 180.0
####################################################################### 
# 
# 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_SnNi21B20_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1561246'
_audit_update_record             
;
2017-07-07 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;

#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------#

_audit_creation_date             ?
_audit_creation_method           'WinCSD program'

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

_chemical_formula_sum            'B20 Ni21 Sn1'
_chemical_formula_weight         1567.8
_chemical_melting_point          ?
_chemical_compound_source        ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sn Sn 1.00 -1.898 3.239 WinCSD
Ni Ni 21.00 .221 .387 WinCSD
B B 20.00 .000 .000 WinCSD

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

loop_
_symmetry_equiv_pos_as_xyz
' x, y, z'
' z, x, y'
' y, z, x'
' x, y, -z'
' z, x, -y'
' y, z, -x'
'-x, y, z'
'-z, x, y'
'-y, z, x'
'-x, y, -z'
'-z, x, -y'
'-y, z, -x'
' y, x, z'
' x, z, y'
' z, y, x'
' y, x, -z'
' x, z, -y'
' z, y, -x'
' y, -x, z'
' x, -z, y'
' z, -y, x'
' y, -x, -z'
' x, -z, -y'
' z, -y, -x'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
'-x, -y, z'
'-z, -x, y'
'-y, -z, x'
' x, -y, -z'
' z, -x, -y'
' y, -z, -x'
' x, -y, z'
' z, -x, y'
' y, -z, x'
'-y, -x, -z'
'-x, -z, -y'
'-z, -y, -x'
'-y, -x, z'
'-x, -z, y'
'-z, -y, x'
'-y, x, -z'
'-x, z, -y'
'-z, y, -x'
'-y, x, z'
'-x, z, y'
'-z, y, x'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P m -3 m'

_cell_length_a                   7.17585(2)
_cell_length_b                   7.17585(2)
_cell_length_c                   7.17585(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     369.505(3)
_cell_formula_units_Z            1

_exptl_crystal_density_diffrn    7.045


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

_diffrn_ambient_temperature      100
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.400730
_exptl_crystal_colour            Grey

_diffrn_radiation_probe          x-ray

_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_monochromator  'Silicon Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_device_type  synchrotron

_cell_measurement_temperature    100
_cell_measurement_theta_min      1
_cell_measurement_theta_max      20.2

_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         ?
_diffrn_reflns_theta_max         20.2


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

_computing_data_collection       ?
_computing_cell_refinement       WinCSD
_computing_data_reduction        WinCSD
_computing_structure_solution    WinCSD
_computing_structure_refinement  WinCSD
_computing_molecular_graphics    ?
_computing_publication_material  'WinCSD (Akselrud et al, 1993)'

#### PLEASE do not forget the following reference :
#L. Akselrud, Yu. Grin.
#WinCSD: software package for crystallographic calculations (Version 4).
#J. Appl. Crystallogr., 2014, 47.

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

# Use this field to give any special details about
# about the processing of the powder pattern
_pd_proc_ls_special_details      
; ?
;

# The next two items are given as text
_pd_proc_ls_profile_function     pseudo-Voit
_pd_proc_ls_prof_R_factor        0.086
_refine_ls_R_I_factor            0.057
_pd_proc_ls_prof_wR_factor       0.106
_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle

_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     1/[Yi+σ(Yi)]

_refine_ls_R_factor_gt           ?
_refine_ls_wR_factor_gt          ?
_refine_ls_R_factor_all          ?
_refine_ls_wR_factor_all         ?
_refine_ls_goodness_of_fit_all   1.010
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_parameters     18
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?


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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Sn1 Sn 0 0 0 Bani 1.33(2) 1.0
Ni1 Ni 0 0 0.5 Bani 1.18(3) 1.0
Ni2 Ni 0.5 0.2319(2) 0.5 Bani 1.14(2) 1.0
Ni3 Ni 0.28889(6) 0.28889(6) 0 Bani 1.16(2) 1.0
B1 B 0.2920(5) 0.2920(5) 0.2920(5) Bani 1.33(7) 1.0
B2 B 0.5 0.2011(5) 0.2011(5) Bani 1.0(1) 1.0


loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_22
_atom_site_aniso_B_33
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_23
Sn1 1.33(3) 1.33(3) 1.33(3) 0 0 0
Ni1 1.02(4) 1.02(4) 1.50(6) 0 0 0
Ni2 1.04(3) 1.35(5) 1.04(3) 0 0 0
Ni3 1.24(2) 1.24(2) 0.99(4) 0.15(2) 0 0
B1 1.3(1) 1.3(1) 1.3(1) -0.3(2) -0.3(2) -0.3(2)
B2 0.9(2) 1.1(1) 1.1(1) 0 0 0.1(2)


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
Sn1 Ni3 2.9317(5) . yes
Sn1 Ni1 3.5879(1) . yes
Ni1 B2 2.041(3) 3_555 yes
Ni1 Ni3 2.5676(5) 2_555 yes
Ni2 B1 2.155(4) . yes
Ni2 B2 2.156(3) . yes
Ni2 Ni3 2.7128(7) 3_555 yes
Ni2 Ni2 2.721(1) 2_555 yes
Ni2 Ni2 3.328(1) 21_555 yes
Ni3 B1 2.095(4) . yes
Ni3 B2 2.185(3) . yes
Ni3 Ni3 2.9317(5) 2_555 yes
Ni3 Ni3 3.0298(6) 7_655 yes
B1 B2 1.755(4) . yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Ni3 Sn1 Ni3 180.0
####################################################################### 
# 
# 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_SnNi21B20_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1560948'
_audit_update_record             
;
2017-07-10 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;

#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------#

_audit_creation_date             ?
_audit_creation_method           'WinCSD program'

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

_chemical_formula_sum            'B20 Ni21 Sn1'
_chemical_formula_weight         1567.8
_chemical_melting_point          ?
_chemical_compound_source        ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sn Sn 1.00 -1.898 3.239 WinCSD
Ni Ni 21.00 .221 .387 WinCSD
B B 20.00 .000 .000 WinCSD

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

loop_
_symmetry_equiv_pos_as_xyz
' x, y, z'
' z, x, y'
' y, z, x'
' x, y, -z'
' z, x, -y'
' y, z, -x'
'-x, y, z'
'-z, x, y'
'-y, z, x'
'-x, y, -z'
'-z, x, -y'
'-y, z, -x'
' y, x, z'
' x, z, y'
' z, y, x'
' y, x, -z'
' x, z, -y'
' z, y, -x'
' y, -x, z'
' x, -z, y'
' z, -y, x'
' y, -x, -z'
' x, -z, -y'
' z, -y, -x'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
'-x, -y, z'
'-z, -x, y'
'-y, -z, x'
' x, -y, -z'
' z, -x, -y'
' y, -z, -x'
' x, -y, z'
' z, -x, y'
' y, -z, x'
'-y, -x, -z'
'-x, -z, -y'
'-z, -y, -x'
'-y, -x, z'
'-x, -z, y'
'-z, -y, x'
'-y, x, -z'
'-x, z, -y'
'-z, y, -x'
'-y, x, z'
'-x, z, y'
'-z, y, x'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P m -3 m'

_cell_length_a                   7.1834(1)
_cell_length_b                   7.1834(1)
_cell_length_c                   7.1834(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     370.67(2)
_cell_formula_units_Z            1

_exptl_crystal_density_diffrn    7.023


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

_diffrn_ambient_temperature      293
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.400730
_exptl_crystal_colour            Grey

_diffrn_radiation_probe          x-ray

_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_monochromator  'Silicon Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_device_type  synchrotron

_cell_measurement_temperature    293
_cell_measurement_theta_min      1
_cell_measurement_theta_max      20.2

_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1
_diffrn_reflns_theta_max         20.2


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

_computing_data_collection       ?
_computing_cell_refinement       WinCSD
_computing_data_reduction        WinCSD
_computing_structure_solution    WinCSD
_computing_structure_refinement  WinCSD
_computing_molecular_graphics    ?
_computing_publication_material  'WinCSD (Akselrud et al, 1993)'

#### PLEASE do not forget the following reference :
#L. Akselrud, Yu. Grin.
#WinCSD: software package for crystallographic calculations (Version 4).
#J. Appl. Crystallogr., 2014, 47.

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

# The next two items are given as text
_pd_proc_ls_profile_function     pseudo-Voit
_pd_proc_ls_prof_R_factor        0.088
_refine_ls_R_I_factor            0.053
_pd_proc_ls_prof_wR_factor       0.117
_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle

_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     1/[Yi+σ(Yi)]

_refine_ls_R_factor_gt           ?
_refine_ls_wR_factor_gt          ?
_refine_ls_R_factor_all          ?
_refine_ls_wR_factor_all         ?
_refine_ls_goodness_of_fit_all   1.010
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_parameters     15
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?


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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Sn1 Sn 0 0 0 Bani 1.67(2) 1.0
Ni1 Ni 0 0 0.5 Bani 1.17(4) 1.0
Ni2 Ni 0.5 0.2324(2) 0.5 Bani 1.10(3 1.0
Ni3 Ni 0.28891(7) 0.28891(7) 0 Bani 1.23(2) 1.0
B1 B 0.2911(6) 0.2911(6) 0.2911(6) Biso 1.0(2) 1.0
B2 B 0.5 0.2007(6) 0.2007(6) Biso 1.00(9) 1.0


loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_22
_atom_site_aniso_B_33
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_23
Sn1 1.67(4) 1.67(4) 1.67(4) 0 0 0
Ni1 0.93(5) 0.93(5) 1.65(8) 0 0 0
Ni2 0.93(3) 1.44(6) 0.93(3) 0 0 0
Ni3 1.36(2) 1.36(2) 0.98(5) 0.30(3) 0 0


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
Sn1 Ni3 2.9350(4) . yes
Sn1 Ni1 3.5917(1) . yes
Ni1 B2 2.039(4) 3_555 yes
Ni1 Ni3 2.5703(3) 2_555 yes
Ni2 B2 2.162(5) . yes
Ni2 B1 2.164(4) . yes
Ni2 Ni3 2.7176(9) 3_555 yes
Ni2 Ni2 2.719(2) 2_555 yes
Ni3 B1 2.091(4) . yes
Ni3 B2 2.186(3) . yes
Ni3 Ni3 2.9350(4) 2_555 yes
B1 B2 1.760(6) . yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Ni3 Sn1 Ni3 180.0
####################################################################### 
# 
# 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_InNi21B20_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1560949'
_audit_update_record             
;
2017-07-07 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;

#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------#

_audit_creation_date             ?
_audit_creation_method           'WinCSD program'

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

_chemical_formula_sum            'B20 In Ni21'
_chemical_formula_weight         1563.92
_chemical_melting_point          ?
_chemical_compound_source        ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
In In 1.00 -1.286 3.025 WinCSD
Ni Ni 21.00 .221 .387 WinCSD
B B 20.00 .000 .000 WinCSD

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

loop_
_symmetry_equiv_pos_as_xyz
' x, y, z'
' z, x, y'
' y, z, x'
' x, y, -z'
' z, x, -y'
' y, z, -x'
'-x, y, z'
'-z, x, y'
'-y, z, x'
'-x, y, -z'
'-z, x, -y'
'-y, z, -x'
' y, x, z'
' x, z, y'
' z, y, x'
' y, x, -z'
' x, z, -y'
' z, y, -x'
' y, -x, z'
' x, -z, y'
' z, -y, x'
' y, -x, -z'
' x, -z, -y'
' z, -y, -x'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
'-x, -y, z'
'-z, -x, y'
'-y, -z, x'
' x, -y, -z'
' z, -x, -y'
' y, -z, -x'
' x, -y, z'
' z, -x, y'
' y, -z, x'
'-y, -x, -z'
'-x, -z, -y'
'-z, -y, -x'
'-y, -x, z'
'-x, -z, y'
'-z, -y, x'
'-y, x, -z'
'-x, z, -y'
'-z, y, -x'
'-y, x, z'
'-x, z, y'
'-z, y, x'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P m -3 m'

_cell_length_a                   7.1730(1)
_cell_length_b                   7.1730(1)
_cell_length_c                   7.1730(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     369.06(2)
_cell_formula_units_Z            1


_exptl_crystal_density_diffrn    7.036


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

_diffrn_ambient_temperature      293
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.400730
_exptl_crystal_colour            Grey

_diffrn_radiation_probe          x-ray

_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_monochromator  'Silicon Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_device_type  synchrotron

_cell_measurement_temperature    293
_cell_measurement_theta_min      1
_cell_measurement_theta_max      20.2

_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         ?
_diffrn_reflns_theta_max         20.2


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

_computing_data_collection       ?
_computing_cell_refinement       WinCSD
_computing_data_reduction        WinCSD
_computing_structure_solution    WinCSD
_computing_structure_refinement  WinCSD
_computing_molecular_graphics    ?
_computing_publication_material  'WinCSD (Akselrud et al, 1993)'

#### PLEASE do not forget the following reference :
#L. Akselrud, Yu. Grin.
#WinCSD: software package for crystallographic calculations (Version 4).
#J. Appl. Crystallogr., 2014, 47.

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

# The next two items are given as text
_pd_proc_ls_profile_function     pseudo-Voit
_pd_proc_ls_prof_R_factor        0.099
_refine_ls_R_I_factor            0.062
_pd_proc_ls_prof_wR_factor       0.112
_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle

_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     1/[Yi+σ(Yi)]

_refine_ls_R_factor_gt           ?
_refine_ls_wR_factor_gt          ?
_refine_ls_R_factor_all          ?
_refine_ls_wR_factor_all         ?
_refine_ls_goodness_of_fit_all   1.010
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_parameters     15
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
_atom_site_occupancy
In In 0 0 0 Bani 1.40(2) 1.0
Ni1 Ni 0 0 0.5 Bani 0.97(3) 1.0
Ni2 Ni 0.5 0.2308(2) 0.5 Bani 0.91(2) 1.0
Ni3 Ni 0.28764(6) 0.28764(6) 0 Bani 1.01(2) 1.0
B1 B 0.2921(6) 0.2921(6) 0.2921(6) Biso 1.1(2) 1.0
B2 B 0.5 0.1992(5) 0.1992(5) Biso 0.76(7) 1.0


loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_22
_atom_site_aniso_B_33
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_23
In 1.40(3) 1.40(3) 1.40(3) 0 0 0
Ni1 0.87(4) 0.87(4) 1.16(7) 0 0 0
Ni2 0.84(3) 1.05(5) 0.84(3) 0 0 0
Ni3 1.19(2) 1.19(2) 0.64(4) 0.22(3) 0 0


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
In Ni3 2.9179(4) . yes
In Ni1 3.5865(1) . yes
Ni1 B2 2.021(4) 3_555 yes
Ni1 Ni3 2.5646(3) 2_555 yes
Ni2 B1 2.154(5) . yes
Ni2 B2 2.170(3) . yes
Ni2 Ni3 2.7169(9) 3_555 yes
Ni2 Ni2 2.731(2) 2_555 yes
Ni3 B1 2.096(4) . yes
Ni3 B2 2.183(3) . yes
Ni3 Ni3 2.9179(4) 2_555 yes
B1 B2 1.764(5) . yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Ni3 In Ni3 180.0
