# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_[Rh2(ac)pyz]n
_database_code_depnum_ccdc_archive 'CCDC 2264562'
loop_
_audit_author_name
_audit_author_address
'Christian Schimpf'
;TU Bergakademie Freiberg, Institute of Materials Science
Germany
;
_audit_update_record             
;
2023-05-22 deposited with the CCDC.	2023-07-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_SYMM001_[Rh2(ac)pyz]n       
;
PROBLEM: _symmetry_cell_setting is missing
RESPONSE: monoclinic
;
_vrf_EXPT005_[Rh2(ac)pyz]n       
;
PROBLEM: _exptl_crystal_description is missing
RESPONSE: powder
;
_vrf_DIFF003_[Rh2(ac)pyz]n       
;
PROBLEM: _diffrn_measurement_device_type is missing
RESPONSE: D2 Phaser (Bruker AXS, Germany)
;
_vrf_PLAT197_[Rh2(ac)pyz]n       
;
PROBLEM: Missing _cell_measurement_temperature Datum ....     Please Add
RESPONSE: 25\%C
;
# Added during the CSD deposition process: Monday 22 May 2023 09:46 AM
# end Validation Reply Form

_chemical_name_mineral           Dirhodium
_cell_length_a                   7.855344
_cell_length_b                   14.37256
_cell_length_c                   7.385424
_cell_angle_alpha                90
_cell_angle_beta                 102.2025
_cell_angle_gamma                90
_cell_volume                     814.9858
_symmetry_space_group_name_H-M   C2/m
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, -z '
'x, -y, z '
'-x, -y, -z '
'x+1/2, y+1/2, z '
'-x+1/2, y+1/2, -z '
'x+1/2, -y+1/2, z '
'-x+1/2, -y+1/2, -z '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Rh1 Rh 4 0.1330446 0.5 0.6205903 0.6452125 0
N1 N 4 0.3717189 0.5 0.8441393 1 0
O2 O 8 0.2593178 0.3893614 0.4953084 0.6437574 0
O3 O 8 0.01344934 0.3912482 0.7802856 0.67269 0
C1 C 8 0.127 0.3723 0.3267 1 4.166934
C2 C 4 0.6603 0.5 0.975 1 4.166934
H2 H 4 0.7708 0.5 0.9514 1 3.474101
C3 C 4 0.5201 0.5 0.8252 1 4.166934
H3 H 4 0.5396 0.5 0.704 1 3.947842
C4 C 8 0.1979 0.2925 0.2303 1 4.166934
H4A H 8 0.3107 0.2771 0.297 1 6.632374
H4B H 8 0.2034 0.311 0.1054 1 6.632374
H4C H 8 0.125 0.2384 0.2267 1 6.632374
_chemical_name_systematic        'Dirhodium (II) tetraacetatopyrazine'
_diffrn_ambient_temperature      298
_chemical_formula_moiety         'Rh C6 N O4 H8'
_chemical_formula_sum            'Rh C6 N O4 H8'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: [Rh2(ac)4]+pyrazine'
