# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_TOPAS_output
_database_code_depnum_ccdc_archive 'CCDC 2175724'
loop_
_audit_author_name
_audit_author_address
'Yinlin Chen'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2022-05-28 deposited with the CCDC.	2024-08-29 downloaded from the CCDC.
;
_chemical_name_mineral           MFM-100
_chemical_formula_weight         257.4700
_chemical_formula_sum            'C8 H3 Cu N2.2 O4'

_space_group_crystal_system      hexagonal
_symmetry_space_group_name_H-M   R-3m

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, -z '
'-x+y, -x, z '
'-x+y, y, z '
'-y, -x, z '
'-y, x-y, z '
'y, -x+y, -z '
'y, x, -z '
'x-y, -y, -z '
'x-y, x, -z '
'-x, -x+y, -z '
'x, x-y, z '
'x-1/3, y+1/3, z+1/3 '
'-x-1/3, -y+1/3, -z+1/3 '
'-x+y-1/3, -x+1/3, z+1/3 '
'-x+y-1/3, y+1/3, z+1/3 '
'-y-1/3, -x+1/3, z+1/3 '
'-y-1/3, x-y+1/3, z+1/3 '
'y-1/3, -x+y+1/3, -z+1/3 '
'y-1/3, x+1/3, -z+1/3 '
'x-y-1/3, -y+1/3, -z+1/3 '
'x-y-1/3, x+1/3, -z+1/3 '
'-x-1/3, -x+y+1/3, -z+1/3 '
'x-1/3, x-y+1/3, z+1/3 '
'x+1/3, y-1/3, z-1/3 '
'-x+1/3, -y-1/3, -z-1/3 '
'-x+y+1/3, -x-1/3, z-1/3 '
'-x+y+1/3, y-1/3, z-1/3 '
'-y+1/3, -x-1/3, z-1/3 '
'-y+1/3, x-y-1/3, z-1/3 '
'y+1/3, -x+y-1/3, -z-1/3 '
'y+1/3, x-1/3, -z-1/3 '
'x-y+1/3, -y-1/3, -z-1/3 '
'x-y+1/3, x-1/3, -z-1/3 '
'-x+1/3, -x+y-1/3, -z-1/3 '
'x+1/3, x-y-1/3, z-1/3 '

_cell_length_a                   18.8651(4)
_cell_length_b                   18.8651(4)
_cell_length_c                   23.6734(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7296.4(4)
_cell_formula_units_Z            18
_cell_measurement_temperature    298

_exptl_crystal_density_diffrn    1.055
_pd_spec_mounting                
; packed powder 
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_diffrn_ambient_temperature      298
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  DLS-I11
_diffrn_detector                 MAC
_pd_meas_scan_method             step
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.35427
_pd_meas_2theta_range_min        0
_pd_meas_2theta_range_max        35
_pd_meas_2theta_range_inc        0.002
_computing_structure_refinement  TOPAS
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_background_function  
;Chebyshev polynomial 
;
_refine_ls_goodness_of_fit_all   2.74901 # GOF
_pd_proc_ls_prof_R_factor        5.28253 # Rp
_pd_proc_ls_prof_wR_factor       7.93360 # Rwp
_pd_proc_ls_prof_wR_expected     2.88599 # Rexp
_refine_ls_R_factor_all          6.57667 # Rbragg
_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      sigma
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_parameters     87
_refine_ls_shift/su_max          0.0333
_pd_proc_number_of_points        12000
_pd_proc_2theta_range_min        1
_pd_proc_2theta_range_max        25
_pd_proc_2theta_range_inc        0.002
_pd_proc_wavelength              0.35427

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
Cu1 Cu 18 0.18875(13) 0.81125(13) 0.78724(17) 1 1.00(12)
C5 C 18 0.48790(16) 0.9758(3) 0.9729(3) 1 1.0(3)
C3 C 18 0.4430(4) 0.8859(7) 0.8721(6) 1 1.0(3)
H3 H 18 0.4276(15) 0.855(3) 0.838(3) 1 1.2(4)
C2 C 36 0.3871(5) 0.9021(5) 0.9000(5) 1 1.0(3)
C4 C 36 0.4096(4) 0.9470(3) 0.9504(3) 1 1.0(3)
H4 H 36 0.371(4) 0.9581(11) 0.9695(19) 1 1.2(4)
C1 C 36 0.3032(12) 0.8712(6) 0.8759(6) 1 1.0(3)
O1 O 36 0.2547(16) 0.8871(9) 0.9023(9) 1 2.5(3)
O2 O 36 0.2854(18) 0.8310(8) 0.8305(7) 1 2.5(3)
N1 N 36 0.254(16) 0.746(16) 0.580(2) 0.52(3) 10(3)
N2 N 36 0.132(18) 0.758(18) 0.617(13) 0.19(3) 5.6(15)
N3 N 18 0.220(8) 0.780(8) 0.678(13) 0.80(3) 5.9(12)
_chemical_name_systematic        MFM-100_NH3
