
data_Poly-NPPDI
_audit_creation_method              TOPAS_Academic
_publ_contact_author               'Masciocchi, Norberto'
_publ_contact_author_email          norberto.masciocchi@uninsubra.it
_journal_name_full                 'Journal of Materials Chemistry C'


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

# CHEMICAL DATA
 
_chemical_name_systematic
;
Poly-1,4,5,8-Naphthalenetetracarboxyl-p-phenylenedimide 

;
_chemical_formula_sum             'C20 H8 N2 O4'
_chemical_formula_weight          340.30 
_chemical_name_common  'Poly-1,4,5,8-Naphthalenetetracarboxyl-p-phenylenedimide '
_chemical_melting_point           ?
_chemical_formula_moiety           'C20 H8 N2 O4'

 
#==============================================================================
# POWDER SPECIMEN AND CRYSTAL DATA

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_source
 'C'  'C'    
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'    
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'    
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


_symmetry_cell_setting            'Orthorhombic'
_symmetry_space_group_name_H-M    'P n n m'

_chemical_name_mineral ?
_cell_length_a 10.81(2)
_cell_length_b 5.035(11)
_cell_length_c 12.58(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 685(3)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?

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

#==============================================================================
 
_pd_calibration_special_details      
; ?
;
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn     1.650
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              ?

# 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               0.02    # 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 'unknown'                      
_pd_char_colour             'light brown'       # use ICDD colour descriptions



# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_coefficient_mu     0.98 #mm-1
_exptl_absorpt_correction_type    'none'        
_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      293                    
_diffrn_source_target            Cu                                     
_diffrn_source_type              'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker AXS D8 Advance'       
_diffrn_detector_type            'Bruker AXS 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   1.5418          
 #      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       3251                                     
_pd_meas_2theta_range_min          5                   
_pd_meas_2theta_range_max         70                   
_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        ?
_computing_cell_refinement        
;
 TOPAS-R v. 3.0, Bruker AXS, 2005, Karlsruhe, Germany
;
_computing_data_reduction         ?
_computing_structure_solution     
;
 TOPAS-R v. 3.0, Bruker AXS, 2005, Karlsruhe, Germany
;
_computing_structure_refinement   
;
 TOPAS-Academic A.A.Coelho
;
_computing_molecular_graphics     ?
_computing_publication_material   ?

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

# REFINEMENT DATA

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

_pd_proc_ls_special_details

;   

Rotate_about_points(@  117.16545`_0.28155 , N , C6 , " C7 H7")
Rotate_about_axies (0, 0,  @  134.17970`_0.08130)
      
for the rigid body described by:
	
rigid              
prm !cc1  1.41881        
prm !cc2  1.35000   
prm !cc3  1.35014        

z_matrix H
z_matrix C1   H   =cc1/2;
z_matrix C2   C1  =cc1;   H  120
z_matrix C3   C2  =cc1;   C1 120   H    0
z_matrix H3   C3  0.95    C2 120   C1 180
z_matrix C4   C2  =cc2;   C1 120   H  180
z_matrix O    C4  1.25    C2 120   C1 180
z_matrix N    C4  =cc1;   C2 120   C1   0
z_matrix C6   N   =cc3;   C4 120   C2 180
z_matrix C7   C6  =cc1;   N  120   C4   0
z_matrix H7   C7  0.95    C6 120   N    0
;
 
# The next three items are given as text
_pd_proc_ls_profile_function      'fundamental parameters approach'  
_pd_proc_ls_background_function   'Chebychev polynomial'     
_pd_proc_ls_pref_orient_corr      ?
_pd_proc_ls_prof_R_factor         0.062         
_pd_proc_ls_prof_wR_factor        0.074         
_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        ?
_refine_ls_extinction_method         none        
_refine_ls_extinction_coef           ?           
_refine_ls_number_parameters         22
_refine_ls_number_restraints         0
_refine_ls_number_constraints        ?
# The following item is 'CHI squared'
_refine_ls_goodness_of_fit_all       9.9

_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         70             
_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      ?

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


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
H H   2 0 0 0 0 0.6(3) # Center of Mass
C1 C   4 0 0 0.05639323 1 0.6(3)
C2 C   8 -0.07918(11) 0.1750(2) 0.1127865 1 0.6(3)
C3 C   8 -0.1584(2) 0.3500(5) 0.05639323 1 0.6(3)
H3 H   8 -0.2114(3) 0.4672(6) 0.09415274 1 0.6(3)
C4 C   8 -0.07918(11) 0.1750(2) 0.220103 1 0.6(3)
O O   8 -0.1489(2) 0.3292(5) 0.2697865 1 0.6(3)
N N   4 0 0 0.2764962 1 0.6(3)
C6 C   4 0 0 0.3838238 1 0.6(3)
C7 C   8 -0.0363(6) -0.2312(4) 0.4402171 1 0.6(3)
H7 H   8 -0.0607(9) -0.3860(6) 0.4024576 1 0.6(3)
