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

# 1. SUBMISSION DETAILS

_publ_contact_author_name         'Prof. Simona Galli'
_publ_contact_author_address
;
      Dipartimento di Scienza e Alta Tecnologia,
      Universita' dell'Insubria,
      Via Valleggio 11, 22100 Como, Italy
;
_publ_contact_author_email        'simona.galli@uninsubria.it'
_publ_contact_author_fax          ?
_publ_contact_author_phone        '+39-031-2386627'

_publ_requested_journal           'Chemical Science' 
_publ_requested_category          'FA'                          

_publ_contact_letter
;  
;

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

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic     ?
_journal_date_to_coeditor         ?
_journal_date_from_coeditor       ?
_journal_date_accepted            ?
_journal_date_printers_first      ?
_journal_date_printers_final      ?
_journal_date_proofs_out          ?
_journal_date_proofs_in           ?
_journal_coeditor_name            ?
_journal_coeditor_code            ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code          ?
_journal_paper_category           ?
_iucr_compatibility_tag           ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM               ?
_journal_name_full                ?
_journal_year                     ? 
_journal_volume                   ?
_journal_issue                    ?
_journal_page_first               ? 
_journal_page_last                ?
_journal_suppl_publ_number        ?
_journal_suppl_publ_pages         ?

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

# 3. TITLE AND AUTHOR LIST

_publ_section_title
;
?
;
     
# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary. 

loop_
    _publ_author_name
    _publ_author_address
   
    'Vismara, Rebecca'
;   Dipartimento di Scienza e Alta Tecnologia
    Universita' degli Studi dell'Insubria
    Via Valleggio 11, 22100 Como, Italy
; 
    'Tuci, Giulia'
;   ICCOM-CNR
    Via Madonna del Piano 10, 50019 Sesto Fiorentino, Italy
;
    'Tombesi, Alessia'
;   Scuola del Farmaco e dei Prodotti della Salute
    Universita' di Camerino
    Via S. Agostino 1, 62032 Camerino, Italy
;  
    'Di Nicola, Corrado' 
;   Scuola di Scienze e Tecnologie
    Universita' di Camerino
    Via S. Agostino 1, 62032 Camerino, Italy
;
    'Giambastiani, Giuliano'
;   ICCOM-CNR
    Via Madonna del Piano 10, 50019 Sesto Fiorentino, Italy
;
    'Chierotti, Michele R.'
;   Dipartimento di Chimica e NIS Centre
    Universita' degli Studi di Torino
    Via Giuria 7, 10125 Torino, Italy
; 
    'Bordignon, Simone'
;   Dipartimento di Chimica e NIS Centre
    Universita' degli Studi di Torino
    Via Giuria 7, 10125 Torino, Italy
; 
    'Gobetto, Roberto'
;   Dipartimento di Chimica e NIS Centre
    Universita' degli Studi di Torino
    Via Giuria 7, 10125 Torino, Italy
; 
    'Pettinari, Claudio'
;   Scuola del Farmaco e dei Prodotti della Salute
    Universita' di Camerino
    Via S. Agostino 1, 62032 Camerino, Italy
; 
    'Rossin, Andrea'
;   ICCOM-CNR
    Via Madonna del Piano 10, 50019 Sesto Fiorentino, Italy
;
    'Galli, Simona'
;   Dipartimento di Scienza e Alta Tecnologia,
    Universita' degli Studi dell'Insubria,
    Via Valleggio 11, 22100 Como, Italy
;                                           

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

#data_Compound
;
[Zn(BPZ)0.62(BPZNH2)0.38]*1.7DMF
;
_chemical_name_systematic                           
;
?
;
_chemical_name_common             ?
_chemical_formula_moiety          'C11.1 H15.5 N6.1 O2.5 Zn1'       
_chemical_formula_structural      'Zn (C6H4N4)0.62 (C6H3N5O2)0.38 (C3H7NO)1.7'
_chemical_formula_analytical      ?
_chemical_formula_iupac           ?
_chemical_formula_sum             'C11.1 H15.5 N6.1 O2.5 Zn1'
_chemical_formula_weight          338.90 
_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)'
    N  N  'International Tables for Crystallography (Vol. IV)' 
    O  O  'International Tables for Crystallography (Vol. IV)'
    Zn Zn 'International Tables for Crystallography (Vol. IV)'
        	
#==============================================================================

# 1.5. POWDER SPECIMEN AND CRYSTAL DATA

_space_group_crystal_system       'tetragonal'
_space_group_name_H-M_alt 	  'P4(2)/mmc'
_space_group_name_Hall   	  '?'
                                                                     
loop_
_symmetry_equiv_pos_as_xyz
	 'x, y, z '
	 '-x, -y, z '
	 '-x, y, -z '
	 '-x, y, z '
	 '-y, -x, -z+1/2 '
	 '-y, -x, z+1/2 '
	 '-y, x, -z+1/2 '
	 '-y, x, z+1/2 '
	 'y, -x, -z+1/2 '
	 'y, -x, z+1/2 '
	 'y, x, -z+1/2 '
	 'y, x, z+1/2 '
	 'x, -y, -z '
	 'x, -y, z '
	 'x, y, -z '
	 '-x, -y, -z '

_cell_length_a 8.9385(6)
_cell_length_b 8.9385(6)
_cell_length_c 7.3662(6)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 588.53(9)

_cell_formula_units_Z     2                                            
_cell_measurement_temperature     298        
                                                                                                         
_pd_calibration_special_details      
; ?
;
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn     1.854
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_method     'not measured'      
_exptl_crystal_F_000              348.7

# 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               20      # 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             'yellow'      # 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~ 1.54056
       CuK\a~2~ 1.54439
_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-Academic V6'
_computing_data_reduction         ?
_computing_structure_solution     'TOPAS-Academic V6'   
_computing_structure_refinement   'TOPAS-Academic V6'
_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.

pd_proc_ls_special_details
                                                                                        
;        
    The crystallographically independent portion of
    the BPZX (X = H, NO2) ligand was described, through
    the z-matrix formalism, by the following rigid body:
        
	r1   1.374(4)
    r2   1.37(1)
    r4   0.95 fixed                                                                                        
    r6   1.43(2)
    r7   1.23 fixed
    a5 126    fixed                                                                 
    a6 108    fixed                                                                                                           
    a9 120    fixed                                                                                                                                                   
    t1   0    fixed
                                                                                                                                                                     
    z_matrix Du                                                
    z_matrix C2 Du     =r6/2;                                                                           
    z_matrix C1 C2     =r1;    Du  =a5;
    z_matrix N1 C1     =r2;    C2  =a6;  Du   180                                                                                                               
    z_matrix H1 C1     =r4;    C2  =a5;  Du     0                                                                                      
    z_matrix N3a C1    =r6;    C2  =a5;  Du     0    
 	z_matrix O1a N3a   =r7;    C1  =a9;  C2 =t1;                                       
	z_matrix O1b N3a   =r7;    C1  =a9;  C2 =t1+180;                                                                             
	
    Rotations of the rigid body about the 
    crystallographic axes a, b, c:   0,  90,  0  
    
    Position of the center of mass Du: 0.5, 0, 0.5

    The dimethylformamide molecule was described, through
    the z-matrix formalism, by the following rigid body:
    
	r8   1.45  fixed
    r9   1.25  fixed
	r10  1.10  fixed
	r11  0.95  fixed                  
	a4 109.5   fixed                                                          
	a5 126     fixed                                                           
	a6 108     fixed      
			                                                                        
	z_matrix O3                                                                                             
	z_matrix C6  O3 =r9;                                   
	z_matrix N4  C6 =r8;  O3 =a9;                                                                                            
	z_matrix C5  N4 =r8;  C6 =a9; O3 180                                                 
	z_matrix H6  C6 =r11; N4 =a9; C5   0                                                         
	z_matrix H51 C5 =r11; N4 =a4; C6 =a9;
	z_matrix H52 C5 =r11; N4 =a4; C6 240
	z_matrix H53 C5 =r11; N4 =a4; C6 360                                               
	z_matrix C4  N4 =r8;  C6 =a9; O3   0                                                                                                               
	z_matrix H41 C4 =r11; N4 =a4; C6 =a9;         
	z_matrix H42 C4 =r11; N4 =a4; C6 240                                                                                                 
	z_matrix H43 C4 =r11; N4 =a4; C6 360                                                
	        	
    Rotations of the rigid body about the 
    crystallographic axes a, b, c:  296(3), 20(2), 188(1)	
    
    Position of the center of mass O3: 0.785(2), -0.377(4), -0.659(5) 
    
    Rotation of the C4 H41 H42 H43 C5 H51 H52 H53 group
    with respect to the N4-C6 vector:
    149(3)
;                                                                 
      
# 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        0.037
_pd_proc_ls_prof_wR_factor       0.049
_pd_proc_ls_prof_wR_expected     0.007

_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     34 
_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
_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  
                                                                
Zn1 Zn  2 0          0          0.25      1          1.07(11)
C2  C   4 0.5800(9)  0          0.5       1          3.07(11)
C1  C   8 0.6704(10) 0          0.3491(4) 1          3.07(11)
N1  N   8 0.8163(15) 0          0.4066(6) 1          3.07(11)
H1  H   8 0.6375(10) 0          0.2264(4) 0.904(2)   3.07(11)
N3a N   8 0.6209(4)  0          0.164(2)  0.096(2)   3.07(11)
O1a O  16 0.486(13)  0          0.130(6)  0.0478(12) 3.07(11)
O1b O  16 0.713(13)  0          0.040(6)  0.0478(12) 3.07(11)
O3  O  16 0.785(2)  -0.377(4)  -0.659(5)  0.210(3)  18.0(19)
C6  C  16 0.782(5)  -0.504(5)  -0.589(9)  0.210(3)  18.0(19)
N4  N  16 0.650(7)  -0.596(7)  -0.605(15) 0.210(3)  18.0(19)
C5  C  16 0.503(5)  -0.527(10) -0.616(18) 0.210(3)  18.0(19)
H6  H  16 0.867(7)  -0.540(6)  -0.524(12) 0.210(3)  18.0(19)
H51 H  16 0.457(7)  -0.554(10) -0.73(2)   0.210(3)  18.0(19)
H52 H  16 0.443(8)  -0.561(16) -0.52(2)   0.210(3)  18.0(19)
H53 H  16 0.514(3)  -0.422(10) -0.61(2)   0.210(3)  18.0(19)
C4  C  16 0.664(12) -0.758(7)  -0.61(3)   0.210(3)  18.0(19)
H41 H  16 0.610(14) -0.801(12) -0.51(3)   0.210(3)  18.0(19)
H42 H  16 0.624(12) -0.794(7)  -0.72(3)   0.210(3)  18.0(19)
H43 H  16 0.766(12) -0.785(5)  -0.60(3)   0.210(3)  18.0(19)