# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Compound_2DMF
_database_code_depnum_ccdc_archive 'CCDC 1971162'
loop_
_audit_author_name
_audit_author_address
'Simona Galli'
;University of Insubria
Italy
;
_audit_update_record             
;
2019-12-10 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;

_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C8.4 H11.6 Cu1 N4.8 O0.8'
_chemical_formula_structural     'Cu (C3H3N2)2 (C3H7NO)0.8'
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C8.4 H11.6 Cu1 N4.8 O0.8'
_chemical_formula_weight         256.16
_chemical_melting_point          ?
_chemical_compound_source        ?

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)'

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

# 1.5. POWDER SPECIMEN AND CRYSTAL DATA

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        Pnam
_space_group_name_Hall           ?

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

_cell_length_a                   12.17990(46)
_cell_length_b                   13.75270(61)
_cell_length_c                   7.09990(39)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1189.279(95)

_cell_formula_units_Z            4
_cell_measurement_temperature    298

_pd_calibration_special_details  
; ?
;
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.43
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             522.4

# The next three fields give the specimen dimensions in mm.  The equatorial 
# plane contains the incident and diffracted beam.
_pd_spec_size_axial              15 # perpendicular to 
# equatorial plane

_pd_spec_size_equat              15 # parallel to 
# scattering vector 
# in transmission

_pd_spec_size_thick              0.2 # 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  ?

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

# 1.6. 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
_pd_meas_2theta_range_max        105
_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  ?

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

# 1.7. 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     ?
_pd_proc_ls_prof_R_factor        0.026
_pd_proc_ls_prof_wR_factor       0.038
_pd_proc_ls_prof_wR_expected     0.006

_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     53
_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          .01
_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        7.5
_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 (section 11).

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


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

# 1.8. 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 0 0 1 4.82(20)
C1a C 4 0.06431 0.25055 0.25 1 6.82(20)
H1a H 4 0.08438933 0.3172991 0.25 1 6.82(20)
C2a C 8 0.04716556 0.1935572 0.4072478 1 6.82(20)
N1a N 8 0.01942526 0.101341 0.3471845 1 6.82(20)
H2a H 8 0.05337041 0.2141839 0.5345036 1 6.82(20)
C1b C 4 0.76042 0.14957 0.75 1 6.82(20)
H1b H 4 0.6877548 0.1746722 0.75 1 6.82(20)
C2b C 8 0.8224641 0.1281369 0.9072478 1 6.82(20)
N1b N 8 0.9228536 0.09345739 0.8471845 1 6.82(20)
H2b H 8 0.8000093 0.1358939 1.034504 1 6.82(20)
O1 O 4 0.67057 0.46281 0.75 0.7874(62) 6.81566
C3 C 8 0.7581501 0.4360324 0.825717 0.3937(31) 6.81566
N2 N 8 0.8548083 0.4188174 0.7112715 0.3937(31) 6.81566
C4 C 8 0.8498785 0.432663 0.5089986 0.3937(31) 6.81566
C5 C 8 0.9563964 0.3877568 0.799099 0.3937(31) 6.81566
H3 H 8 0.7613802 0.4269607 0.958247 0.3937(31) 6.81566
H41 H 8 0.7775566 0.4196095 0.4657389 0.3937(31) 6.81566
H42 H 8 0.8689114 0.4978723 0.4792866 0.3937(31) 6.81566
H43 H 8 0.8999329 0.3895916 0.4492518 0.3937(31) 6.81566
H51 H 8 0.9811153 0.3294074 0.7413845 0.3937(31) 6.81566
H52 H 8 1.010487 0.4369153 0.7840589 0.3937(31) 6.81566
H53 H 8 0.9442425 0.3765679 0.9294801 0.3937(31) 6.81566
####################################################################### 
# 
# 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_Compound_1
_database_code_depnum_ccdc_archive 'CCDC 1971166'
loop_
_audit_author_name
_audit_author_address
'Simona Galli'
;University of Insubria
Italy
;
_audit_update_record             
;
2019-12-10 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;

_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C3 H4 Cu1 N2 O1'
_chemical_formula_structural     'Cu (C3H3N2)(OH)'
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C3 H4 Cu1 N2 O1'
_chemical_formula_weight         147.62
_chemical_melting_point          ?
_chemical_compound_source        ?

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)'

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

# 1.5. POWDER SPECIMEN AND CRYSTAL DATA

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        Pbca
_space_group_name_Hall           ?

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

_cell_length_a                   18.71130(90)
_cell_length_b                   6.72929(27)
_cell_length_c                   6.84365(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     861.710(57)

_cell_formula_units_Z            8
_cell_measurement_temperature    298

_pd_calibration_special_details  
; ?
;
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    2.27
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             584

# The next three fields give the specimen dimensions in mm.  The equatorial 
# plane contains the incident and diffracted beam.
_pd_spec_size_axial              20 # perpendicular to 
# equatorial plane

_pd_spec_size_equat              20 # parallel to 
# scattering vector 
# in transmission

_pd_spec_size_thick              0.2 # 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  ?

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

# 1.6. 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
_pd_meas_2theta_range_max        105
_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 V3'
_computing_data_reduction        ?
_computing_structure_solution    'TOPAS V3'
_computing_structure_refinement  'TOPAS V3'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

# 1.7. 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     ?
_pd_proc_ls_prof_R_factor        0.013
_pd_proc_ls_prof_wR_factor       0.019
_pd_proc_ls_prof_wR_expected     0.004

_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     42
_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          .01
_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        7
_pd_proc_2theta_range_max        105
_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 (section 11).

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


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

# 1.8. 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 8 0.00286(17) 0.32091(25) 0.77643(40) 1 0.91(14)
N1 N 8 -0.08247 0.16516 0.884 1 2.91(14)
C3 C 8 -0.1461328 0.2130458 0.971919 1 2.91(14)
C2 C 8 -0.1894771 0.04856611 0.9653638 1 2.91(14)
C1 C 8 -0.1526025 -0.1009738 0.8733935 1 2.91(14)
N2 N 8 -0.08646848 -0.02891477 0.8231079 1 2.91(14)
H3 H 8 -0.1532437 0.342576 1.023587 1 2.91(14)
H1 H 8 -0.1651261 -0.2341606 0.8426322 1 2.91(14)
H2 H 8 -0.2367261 0.02578292 1.010961 1 2.91(14)
O1 O 8 0.9571 0.93239 0.31127 1 2.91(14)
H4 H 8 0.9126943 0.93239 0.3785688 1 2.91(14)
####################################################################### 
# 
# 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_Compound_oC5DMF
_database_code_depnum_ccdc_archive 'CCDC 1971164'
loop_
_audit_author_name
_audit_author_address
'Simona Galli'
;University of Insubria
Italy
;
_audit_update_record             
;
2019-12-10 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;

_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C8.6 H10 Cu1 I2 N4.9 O0.9'
_chemical_formula_structural     'Cu (C3H2IN2)2 (C3H7NO)0.9'
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C8.6 H10 Cu1 I2 N4.9 O0.9'
_chemical_formula_weight         513.76
_chemical_melting_point          ?
_chemical_compound_source        ?

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)'
I I 'International Tables for Crystallography (Vol. IV)'
N N 'International Tables for Crystallography (Vol. IV)'
O O 'International Tables for Crystallography (Vol. IV)'

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

# 1.5. POWDER SPECIMEN AND CRYSTAL DATA

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        Cmcm
_space_group_name_Hall           ?

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

_cell_length_a                   20.26801(50)
_cell_length_b                   9.53129(21)
_cell_length_c                   7.35857(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1421.531(56)

_cell_formula_units_Z            4
_cell_measurement_temperature    298

_pd_calibration_special_details  
; ?
;
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    2.40
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             949.6

# The next three fields give the specimen dimensions in mm.  The equatorial 
# plane contains the incident and diffracted beam.
_pd_spec_size_axial              20 # perpendicular to 
# equatorial plane

_pd_spec_size_equat              20 # parallel to 
# scattering vector 
# in transmission

_pd_spec_size_thick              0.2 # 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  ?

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

# 1.6. 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
_pd_meas_2theta_range_max        105
_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  ?

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

# 1.7. 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     ?
_pd_proc_ls_prof_R_factor        0.046
_pd_proc_ls_prof_wR_factor       0.069
_pd_proc_ls_prof_wR_expected     0.008

_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     45
_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          .01
_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 (section 11).

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


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

# 1.8. 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 0.5 0 1 2.35(10)
C1 C 8 0.64929 0.78978 0.75 1 4.35(10)
I1 I 8 0.7313715 0.6485521 0.75 1 4.35(10)
C2 C 16 0.6183436 0.8430258 0.9009121 1 4.35(10)
N1 N 16 0.5682713 0.9291792 0.8432688 1 4.35(10)
H2 H 16 0.6296036 0.8236521 1.023695 1 4.35(10)
O1 O 4 0 0.32502 0.25 0.862(10) 6.35(10)
C3 C 16 -0.02515085 0.2052898 0.2525311 0.2156(26) 6.35(10)
N2 N 16 0.01536226 0.08633331 0.2503048 0.2156(26) 6.35(10)
C4 C 16 0.08404452 0.1014757 0.2452437 0.2156(26) 6.35(10)
C5 C 16 -0.0128069 -0.04776552 0.2531396 0.2156(26) 6.35(10)
H3 H 16 -0.07175634 0.1950146 0.2559654 0.2156(26) 6.35(10)
H41 H 16 0.09504314 0.1983587 0.2438726 0.2156(26) 6.35(10)
H42 H 16 0.1028862 0.05855177 0.3495641 0.2156(26) 6.35(10)
H43 H 16 0.1008759 0.05780631 0.1388552 0.2156(26) 6.35(10)
H51 H 16 -0.03979322 -0.05989071 0.1487577 0.2156(26) 6.35(10)
H52 H 16 0.02115182 -0.1164666 0.2530729 0.2156(26) 6.35(10)
H53 H 16 -0.0389211 -0.05806349 0.3595146 0.2156(26) 6.35(10)
####################################################################### 
# 
# 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_Compound_3DMF
_database_code_depnum_ccdc_archive 'CCDC 1971165'
loop_
_audit_author_name
_audit_author_address
'Simona Galli'
;University of Insubria
Italy
;
_audit_update_record             
;
2019-12-10 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;

_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C9 H11 Cl2 Cu1 N5 O1'
_chemical_formula_structural     'Cu (C3H2ClN2)2 (C3H7NO)'
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C9 H11 Cu1 Cl2 N5 O1'
_chemical_formula_weight         339.67
_chemical_melting_point          ?
_chemical_compound_source        ?

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)'
Cl Cl '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)'

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

# 1.5. POWDER SPECIMEN AND CRYSTAL DATA

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        Pnam
_space_group_name_Hall           ?

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

_cell_length_a                   13.70385(33)
_cell_length_b                   14.45157(35)
_cell_length_c                   7.13836(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1413.696(61)

_cell_formula_units_Z            4
_cell_measurement_temperature    298

_pd_calibration_special_details  
; ?
;
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.60
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             684

# The next three fields give the specimen dimensions in mm.  The equatorial 
# plane contains the incident and diffracted beam.
_pd_spec_size_axial              20 # perpendicular to 
# equatorial plane

_pd_spec_size_equat              20 # parallel to 
# scattering vector 
# in transmission

_pd_spec_size_thick              0.2 # 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  ?

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

# 1.6. 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
_pd_meas_2theta_range_max        105
_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  ?

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

# 1.7. 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     ?
_pd_proc_ls_prof_R_factor        0.024
_pd_proc_ls_prof_wR_factor       0.034
_pd_proc_ls_prof_wR_expected     0.006

_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     47
_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          .01
_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        7.5
_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 (section 11).

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


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

# 1.8. 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 0 0 1 1.49(20)
C1a C 4 0.01445 0.25729 0.25 1 3.49(20)
Cl1a Cl 4 0.02465034 0.3793855 0.25 1 3.49(20)
C2a C 8 0.009803168 0.2016686 0.4054735 1 3.49(20)
N1a N 8 0.002284435 0.1116712 0.3460879 1 3.49(20)
H2a H 8 0.01149496 0.2219189 0.5320437 1 3.49(20)
C1b C 4 0.75672 0.1074 0.75 1 3.49(20)
Cl1b Cl 4 0.6361618 0.151351 0.75 1 3.49(20)
C2b C 8 0.8116411 0.08737784 0.9054735 1 3.49(20)
N1b N 8 0.9005053 0.05498132 0.8460879 1 3.49(20)
H2b H 8 0.7916457 0.0946674 1.032044 1 3.49(20)
O1 O 4 0.61985 0.42091 0.75 1.0001(63) 3.48987
C3 C 8 0.7018972 0.4018115 0.8160248 0.5000(32) 3.48987
N2 N 8 0.779872 0.3821708 0.69571 0.5000(32) 3.48987
C4 C 8 0.765954 0.3839204 0.5014473 0.5000(32) 3.48987
C5 C 8 0.8717648 0.3607805 0.7696577 0.5000(32) 3.48987
H3 H 8 0.7113415 0.4006242 0.9478459 0.5000(32) 3.48987
H41 H 8 0.7031027 0.4081402 0.474087 0.5000(32) 3.48987
H42 H 8 0.8143374 0.4219354 0.4452255 0.5000(32) 3.48987
H43 H 8 0.7709642 0.3228747 0.4530212 0.5000(32) 3.48987
H51 H 8 0.8774318 0.2956657 0.7843281 0.5000(32) 3.48987
H52 H 8 0.9211145 0.38218 0.6868391 0.5000(32) 3.48987
H53 H 8 0.8791927 0.3899603 0.8880561 0.5000(32) 3.48987
####################################################################### 
# 
# 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_Compound_oP5DMF
_database_code_depnum_ccdc_archive 'CCDC 1971167'
loop_
_audit_author_name
_audit_author_address
'Simona Galli'
;University of Insubria
Italy
;
_audit_update_record             
;
2019-12-10 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;

_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C7.5 H7.5 Cu1 I2 N4.5 O0.5'
_chemical_formula_structural     'Cu (C3H2IN2)2 (C3H7NO)0.5'
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C7.5 H7.5 Cu1 I2 N4.5 O0.5'
_chemical_formula_weight         486.02
_chemical_melting_point          ?
_chemical_compound_source        ?

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)'
I I 'International Tables for Crystallography (Vol. IV)'
N N 'International Tables for Crystallography (Vol. IV)'
O O 'International Tables for Crystallography (Vol. IV)'

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

# 1.5. POWDER SPECIMEN AND CRYSTAL DATA

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        Pbnm
_space_group_name_Hall           ?

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

_cell_length_a                   20.17156(39)
_cell_length_b                   9.23328(21)
_cell_length_c                   7.29128(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1357.999(48)

_cell_formula_units_Z            4
_cell_measurement_temperature    298

_pd_calibration_special_details  
; ?
;
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.19
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             892

# The next three fields give the specimen dimensions in mm.  The equatorial 
# plane contains the incident and diffracted beam.
_pd_spec_size_axial              15 # perpendicular to 
# equatorial plane

_pd_spec_size_equat              15 # parallel to 
# scattering vector 
# in transmission

_pd_spec_size_thick              0.2 # 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  ?

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

# 1.6. 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
_pd_meas_2theta_range_max        105
_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  ?

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

# 1.7. 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     ?
_pd_proc_ls_prof_R_factor        0.027
_pd_proc_ls_prof_wR_factor       0.036
_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     49
_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          .01
_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 (section 11).

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


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

# 1.8. 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 0.5 0.5 0.5 1 1.604(55)
C1a C 4 0.1570792 0.1922411 0.25 1 3.604(55)
I1a I 4 0.2428902 0.3285253 0.25 1 3.604(55)
C2a C 8 0.1251245 0.1414909 0.09956767 1 3.604(55)
N1a N 8 0.07342068 0.0593754 0.1570277 1 3.604(55)
H2a H 8 0.1368961 0.1601865 -0.02434797 1 3.604(55)
C1b C 4 0.3607989 0.2474611 0.75 1 3.604(55)
I1b I 4 0.285419 0.08437156 0.75 1 3.604(55)
C2b C 8 0.3888693 0.3081931 0.5995677 1 3.604(55)
N1b N 8 0.4342881 0.4064597 0.6570277 1 3.604(55)
H2b H 8 0.3785286 0.2858205 0.475652 1 3.604(55)
O4 O 4 0 0.7996362 0.25 0.5428(56) 3.604194
C4 C 8 -0.01407569 0.6860366 0.3347339 0.2714(28) 3.604194
N4 N 8 0.01445398 0.5542522 0.2819245 0.2714(28) 3.604194
C5 C 8 0.05874864 0.5497012 0.1342118 0.2714(28) 3.604194
C6 C 8 -0.001311018 0.4270189 0.3768279 0.2714(28) 3.604194
H4 H 8 -0.04413235 0.6891248 0.4349661 0.2714(28) 3.604194
H5 H 8 0.06406781 0.6443247 0.08520842 0.2714(28) 3.604194
H6 H 8 0.100455 0.5144888 0.1751362 0.2714(28) 3.604194
H7 H 8 0.04182248 0.4871975 0.0419161 0.2714(28) 3.604194
H8 H 8 -0.04764508 0.4097279 0.3687403 0.2714(28) 3.604194
H9 H 8 0.02201185 0.3478512 0.3242721 0.2714(28) 3.604194
H10 H 8 0.01098745 0.4370192 0.5019604 0.2714(28) 3.604194
####################################################################### 
# 
# 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_Compound_4DMF
_database_code_depnum_ccdc_archive 'CCDC 1971163'
loop_
_audit_author_name
_audit_author_address
'Simona Galli'
;University of Insubria
Italy
;
_audit_update_record             
;
2019-12-10 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;

_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C9 H11 Br2 Cu1 N5 O1'
_chemical_formula_structural     'Cu (C3H2BrN2)2 (C3H7NO)'
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C9 H11 Br2 Cu1 N5 O1'
_chemical_formula_weight         428.57
_chemical_melting_point          ?
_chemical_compound_source        ?

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)'
Br Br '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)'

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

# 1.5. POWDER SPECIMEN AND CRYSTAL DATA

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        Pnam
_space_group_name_Hall           ?

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

_cell_length_a                   14.12276(37)
_cell_length_b                   14.41132(30)
_cell_length_c                   7.12786(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1450.716(59)

_cell_formula_units_Z            4
_cell_measurement_temperature    298

_pd_calibration_special_details  
; ?
;
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.96
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             828

# The next three fields give the specimen dimensions in mm.  The equatorial 
# plane contains the incident and diffracted beam.
_pd_spec_size_axial              20 # perpendicular to 
# equatorial plane

_pd_spec_size_equat              20 # parallel to 
# scattering vector 
# in transmission

_pd_spec_size_thick              0.2 # 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  ?

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

# 1.6. 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
_pd_meas_2theta_range_max        105
_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  ?

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

# 1.7. 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     ?
_pd_proc_ls_prof_R_factor        0.021
_pd_proc_ls_prof_wR_factor       0.031
_pd_proc_ls_prof_wR_expected     0.006

_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     50
_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          .01
_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 (section 11).

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


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

# 1.8. 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 0 0 1 2.67(32)
C1a C 4 0.99395 0.74342 0.25 1 4.67(32)
Br1a Br 4 0.9927037 0.610197 0.25 1 4.67(32)
C2a C 8 0.9944649 0.7984634 0.4031817 1 4.67(32)
N1a N 8 0.9952981 0.8875254 0.3446715 1 4.67(32)
H2a H 8 0.9942744 0.7780937 0.5299383 1 4.67(32)
C1b C 4 0.2543 0.5956 0.75 1 4.67(32)
Br1b Br 4 0.1251836 0.6373103 0.75 1 4.67(32)
C2b C 8 0.3076466 0.5783667 0.9031817 1 4.67(32)
N1b N 8 0.3939633 0.5504826 0.8446715 1 4.67(32)
H2b H 8 0.2879049 0.5847441 1.029938 1 4.67(32)
O1 O 4 0.10946 -0.08473 0.75 1.0518(62) 4.66879
C3 C 8 0.1897851 -0.104027 0.8124699 0.5259(31) 4.66879
N2 N 8 0.2616014 -0.1323931 0.6898265 0.5259(31) 4.66879
C4 C 8 0.2434535 -0.1391465 0.4972169 0.5259(31) 4.66879
C5 C 8 0.3515655 -0.1540058 0.7597927 0.5259(31) 4.66879
H3 H 8 0.2020998 -0.09944438 0.9431692 0.5259(31) 4.66879
H41 H 8 0.2235623 -0.2004374 0.467991 0.5259(31) 4.66879
H42 H 8 0.1950056 -0.09653292 0.4636613 0.5259(31) 4.66879
H43 H 8 0.2994602 -0.1250582 0.4291133 0.5259(31) 4.66879
H51 H 8 0.3578495 -0.1299921 0.8832886 0.5259(31) 4.66879
H52 H 8 0.3594219 -0.2194626 0.7623748 0.5259(31) 4.66879
H53 H 8 0.3985589 -0.1272492 0.6812593 0.5259(31) 4.66879
