# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 2261945'
_audit_update_record             
;
2023-05-10 deposited with the CCDC.	2023-09-21 downloaded from the CCDC.
;
_iucr_compatibility_tag          ?

#==============================================================================

#data_Compound_[Cu(4NO2pz)2]n        

_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C6 H4 Cu N6 O4'
_chemical_formula_structural     '[Cu (C3H2N3O2)2]'
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C6 H4 Cu N6 O4'
_chemical_formula_weight         287.7
_chemical_melting_point          ?
_chemical_compound_source        Synthesis

loop_
_atom_type_symbol
_atom_type_description
#   _atom_type_scat_dispersion_real
#   _atom_type_scat_dispersion_imag
_atom_type_scat_source

C C 'International Tables for Crystallography (Vol. IV)'
H H 'International Tables for Crystallography (Vol. IV)'
Cu Cu 'International Tables for Crystallography (Vol. IV)'
N N 'International Tables for Crystallography (Vol. IV)'
O O 'International Tables for Crystallography (Vol. IV)'

#==============================================================================

# POWDER SPECIMEN AND CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        C2/m
_space_group_name_Hall           ?

loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, y, -z'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'x, -y, z'
'x, y, z'
'x+1/2, -y+1/2, z'
'x+1/2, y+1/2, z'

_cell_length_a                   20.058(3)
_cell_length_b                   7.603(1)
_cell_length_c                   7.3757(9)
_cell_angle_alpha                90
_cell_angle_beta                 115.018(7)
_cell_angle_gamma                90
_cell_volume                     1019.2(2)

_cell_formula_units_Z            4
_cell_measurement_temperature    298

_pd_calibration_special_details  
; ?
;
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.87
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             572

# The next three fields give the specimen dimensions in mm.  The equatorial 
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              5 # perpendicular to 
# equatorial plane

_pd_spec_size_equat              5 # parallel to 
# scattering vector 
# in transmission

_pd_spec_size_thick              0.1 # parallel to 
# scattering vector 
# in reflection                              

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
;
 packed powder pellet
;
_pd_spec_mount_mode              reflection # options are 'reflection' 
# or 'transmission'

_pd_spec_shape                   flat_sheet # options are 'cylinder',
# 'flat_sheet' or 'irregular'

_pd_char_particle_morphology     ?
_pd_char_colour                  violet # use ICDD colour descriptions      



# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# This following item is used to identify the equipment used to record the
# powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source_target            Cu
_diffrn_source_type              'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker AXS D8 Advance'
_diffrn_detector_type            'Bruker Lynxeye linear PSD'
_pd_meas_scan_method             step # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

# The following six items are used for angular dispersive measurements only.

loop_
_diffrn_radiation_type
'Cu K\a'
_diffrn_radiation_wavelength     CuK\a~1~
_diffrn_radiation_monochromator  'Nickel filter'

# The following four items give details of the measured (not processed)
# powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        5001
_pd_meas_2theta_range_min        5.0
_pd_meas_2theta_range_max        105.0
_pd_meas_2theta_range_inc        0.02

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/detc         ?
_pd_meas_2theta_fixed            ?

# The following fields are used to identify the programs used.

_computing_data_collection       'Bruker XRD Commander'
_computing_cell_refinement       'TOPAS-R V3'
_computing_data_reduction        ?
_computing_structure_solution    'TOPAS-R V3'
_computing_structure_refinement  'TOPAS-R V3'
_computing_molecular_graphics    ?
_computing_publication_material  ?

#==============================================================================   

# REFINEMENT DATA                                                                                                            

# Use the next field to give any special details about the fitting of the
# powder pattern.



# The next three items are given as text         
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_background_function  'Chebyshev polynomial'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_prof_R_factor        0.015
_pd_proc_ls_prof_wR_factor       0.020
_pd_proc_ls_prof_wR_expected     0.009

_refine_special_details          
; 
?                                                                                             
;

_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      1/[Y~i~]
_refine_ls_hydrogen_treatment    fixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     41
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
# The following item is 'CHI squared'
_refine_ls_goodness_of_fit_all   ?

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          ?
_refine_ls_shift/su_mean         ?


# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
_pd_proc_2theta_range_min        8.0
_pd_proc_2theta_range_max        105.0
_pd_proc_2theta_range_inc        0.02

loop_
_pd_proc_wavelength
1.540562
1.544390

_pd_block_diffractogram_id       ? # The id used for the block
# containing the powder 
# pattern profile.

# Give appropriate details in the next two text fields.
_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 4 0.25 0.25 0 1 5
C1a C 4 -0.69117 0 -0.3919 1 7
C2a C 8 -0.698241 -0.1445677 -0.2928453 1 7
N1a N 8 -0.7151077 -0.0893538 -0.1418527 1 7
N2a N 8 -0.6740353 0 -0.5572511 1 7
O1a O 8 -0.6811563 0.1361285 -0.6588521 1 7
H1a H 8 -0.6924204 -0.2632788 -0.323707 1 7
C1b C 4 0.05028 0 0.82254 1 7
C2b C 8 0.09372009 0.1439805 0.8498389 1 7
N1b N 8 0.1650234 0.08974513 0.9320936 1 7
N2b N 8 -0.02668784 0 0.7413812 1 7
O1b O 8 -0.06054952 -0.1422548 0.7238368 1 7
H1b H 8 0.07716363 0.2617613 0.8171839 1 7
