##############################################################################
###      FullProf-generated CIF output file  (version: December 2016)      ###
###      Template of CIF submission form for structure report              ###
##############################################################################
 
# This file has been generated using FullProf.2k taking one example of 
# structure report provided by Acta Cryst. It is given as a 'template' with 
# filled structural items. Many other items are left unfilled and it is the  
# responsibility of the user to properly fill or suppress them. In principle 
# all question marks '?' should be replaced by the appropriate text or 
# numerical value depending on the kind of CIF item. 
# See the document: cif_core.dic (URL: http://www.iucr.org) for details. 
 
# Please notify any error or suggestion to: 
#           Juan Rodriguez-Carvajal (jrc@ill.eu)
# Improvements will be progressively added as needed.
 
#=============================================================================
data_Rietveld_Fullerene:2CH2ClBr
#=============================================================================
 
# PROCESSING SUMMARY (IUCr Office Use Only)
 
_journal_data_validation_number      ?
_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_techeditor_notes            ?
_journal_coden_ASTM                  ?
_journal_name_full                   ?
_journal_year                        ?
_journal_volume                      ?
_journal_issue                       ?
_journal_page_first                  ?
_journal_page_last                   ?
_journal_paper_category              ?
_journal_suppl_publ_number           ?
_journal_suppl_publ_pages            ?
 
#=============================================================================
 
# 1. SUBMISSION DETAILS
 
_publ_contact_author_name            'J.Ll. Tamarit'
_publ_contact_author_address         ?  # Address of author for correspondence
_publ_contact_author_email           'josep.lluis.tamarit@upc.edu'

loop_
_publ_author_name
Ph. Negrier
J. Ye
M. Barrio
R. Céolin
N. Qureshi
I.B Rietveld
J.Ll. Tamarit
 
 
# Definition of non standard CIF items (Reliability indices used in FULLPROF) 
 
loop_ 
_publ_manuscript_incl_extra_item
_publ_manuscript_incl_extra_info
_publ_manuscript_incl_extra_defn
#      Name                               Explanation                 Standard?
#     ------                              -----------                 ---------
 '_pd_proc_ls_prof_cR_factor'    'Prof. R-factor CORRECTED for background'   no
 '_pd_proc_ls_prof_cwR_factor'   'wProf.R-factor CORRECTED for background'   no
 '_pd_proc_ls_prof_cwR_expected' 'wProf.Expected CORRECTED for background'   no
 '_pd_proc_ls_prof_chi2'         'Chi-square for all considered points'      no
 '_pd_proc_ls_prof_echi2'        'Chi-2 for points with Bragg contribution'  no
#=============================================================================
 
 
# 5. CHEMICAL DATA
 
_chemical_formula_moiety          'C60, 2(C H2 Br Cl)'
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_iupac           ?
_chemical_formula_sum             'C62 H4 Br2 Cl2'
_chemical_formula_weight          979.35
_chemical_melting_point           ?
 
loop_
    _atom_type_symbol               
    _atom_type_scat_Cromer_Mann_a1 
    _atom_type_scat_Cromer_Mann_b1 
    _atom_type_scat_Cromer_Mann_a2 
    _atom_type_scat_Cromer_Mann_b2 
    _atom_type_scat_Cromer_Mann_a3 
    _atom_type_scat_Cromer_Mann_b3 
    _atom_type_scat_Cromer_Mann_a4 
    _atom_type_scat_Cromer_Mann_b4 
    _atom_type_scat_Cromer_Mann_c 
    _atom_type_scat_dispersion_real 
    _atom_type_scat_dispersion_imag 
    _atom_type_scat_source          
c      2.31000  20.84390   1.02000  10.20750   1.58860   0.56870
       0.86500  51.65120   0.21560   0.01700   0.00900
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h      0.49300  10.51090   0.32291  26.12570   0.14019   3.14236
       0.04081  57.79970   0.00304   0.00000   0.00000
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
cl    11.46040   0.01040   7.19640   1.16620   6.25560  18.51940
       1.64550  47.77840  -9.55740   0.34800   0.70200
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
br    17.17890   2.17230   5.23580  16.57960   5.63770   0.26090
       3.98510  41.43280   2.95570  -0.76700   1.28300
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Hexagonal
_symmetry_space_group_name_H-M       'P 6/m m m'
_symmetry_space_group_name_Hall      '-P 6 2'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'x-y,x,z'
'-y,x-y,z'
'-x,-y,z'
'-x+y,-x,z'
'y,-x+y,z'
'-y,-x,z'
'-x,-x+y,z'
'-x+y,y,z'
'y,x,z'
'x,x-y,z'
'x-y,-y,z'
'-x,-y,-z'
'-x+y,-x,-z'
'y,-x+y,-z'
'x,y,-z'
'x-y,x,-z'
'-y,x-y,-z'
'y,x,-z'
'x,x-y,-z'
'x-y,-y,-z'
'-y,-x,-z'
'-x,-x+y,-z'
'-x+y,y,-z'
 
_cell_length_a                       10.056(3)
_cell_length_b                       10.056(3)
_cell_length_c                       10.070(2)
_cell_angle_alpha                    90.0000
_cell_angle_beta                     90.0000
_cell_angle_gamma                    120.000
_cell_volume                         881.9(4)
_cell_formula_units_Z                1
_cell_measurement_temperature        333

# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.
 
_pd_spec_size_axial               ?       # perpendicular to 
                                          # equatorial plane
_pd_spec_size_equat               ?       # parallel to 
                                          # scattering vector
                                          # in transmission
_pd_spec_size_thick               ?       # parallel to 
                                          # scattering vector
                                          # in reflection
 
# The next five fields are character fields that describe the specimen.
 
_pd_spec_mounting           ?             # This field should be
                                          # used to give details of the 
                                          # container.

_pd_spec_mount_mode               ?       # options are 'reflection'
                                          # or 'transmission'
_pd_spec_shape                    ?       # options are 'cylinder' 
                                          # 'flat_sheet' or 'irregular'
_pd_char_particle_morphology      ?
_pd_char_colour                   ?       # use ICDD colour descriptions
 
# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        
 
_pd_prep_cool_rate                ?
_pd_prep_pressure                 ?
_pd_prep_temperature              ?
 
# The next four fields are normally only needed for transmission experiments.
 
_exptl_absorpt_coefficient_mu        ?
_exptl_absorpt_correction_type       ?
_exptl_absorpt_process_details       ?
_exptl_absorpt_correction_T_min      ?
_exptl_absorpt_correction_T_max      ?
 
#=============================================================================
 
# 7. EXPERIMENTAL DATA
 
_exptl_crystal_density_diffrn     1.845
_exptl_crystal_description       'Powder Sample'
_exptl_crystal_colour            'black'

 
# The 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             ?

_pd_calibration_special_details   ?        # description of the method used
                                          # to calibrate the instrument

 
_diffrn_ambient_temperature         333
_diffrn_radiation_wavelength     1.540562 
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_source        'fine-focus sealed tube' 
_diffrn_radiation_monochromator  'graphite' 
_diffrn_measurement_device_type    'Inel CPS120' 

 
#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.
 
_pd_meas_number_of_points         3849
_pd_meas_2theta_range_min         0.29200
_pd_meas_2theta_range_max         111.88400
_pd_meas_2theta_range_inc         0.029000
 
#=============================================================================
 
# 8. REFINEMENT DATA
 
_refine_special_details           ?
 
# Use the next field to give any special details about the fitting of the
# powder pattern.
 
_pd_proc_ls_special_details       ?
 
# The next three items are given as text.
 
_pd_proc_ls_profile_function      ?
_pd_proc_ls_background_function   ?
_pd_proc_ls_pref_orient_corr      ?

 
#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard
 
_pd_proc_ls_prof_R_factor                3.0817
_pd_proc_ls_prof_wR_factor               4.0040
_pd_proc_ls_prof_wR_expected             3.0613
 
#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above
 
_pd_proc_ls_prof_cR_factor               30.4647
_pd_proc_ls_prof_cwR_factor              18.4281
_pd_proc_ls_prof_cwR_expected            14.0891
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 1.7108
_pd_proc_ls_prof_echi2                1.7246
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 7.2171
_refine_ls_number_reflns                   307
_refine_ls_number_parameters                35
_refine_ls_number_restraints                 0
 
# 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                0.2494
_pd_proc_2theta_range_max              111.8414
_pd_proc_2theta_range_inc              0.029000
_pd_proc_wavelength                    1.540600
 
_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      ?
 
# The following items are used to identify the programs used.
 
_computing_data_collection           ?
_computing_structure_solution        ?
_computing_structure_refinement      FULLPROF
_computing_molecular_graphics        ?
_computing_publication_material      ?
 
#=============================================================================
 
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_type_symbol
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_occupancy
 C   SpHS   0.00000  0.00000  0.00000  0.00000  Uiso 1.00000
 M1  C      0.32957  0.71131  0.54392  0.00000  Uiso 0.08333
 M2  H      0.23537  0.71468  0.53382  0.00000  Uiso 0.08333
 M3  H      0.33689  0.68188  0.63418  0.00000  Uiso 0.08333
 M4  Cl     0.49483  0.90176  0.50841  0.00000  Uiso 0.04167
 M5  Br     0.32883  0.56759  0.42547  0.00000  Uiso 0.04167
 M6  Br     0.49483  0.90176  0.50841  0.00000  Uiso 0.04167
 M7  Cl     0.32883  0.56759  0.42547  0.00000  Uiso 0.04167
 
loop_
    _atom_site_aniso_label 
    _atom_site_aniso_U_11  
    _atom_site_aniso_U_22  
    _atom_site_aniso_U_33  
    _atom_site_aniso_U_12  
    _atom_site_aniso_U_13  
    _atom_site_aniso_U_23  
    _atom_site_aniso_type_symbol
  ?  ?  ?  ?  ?  ?  ?  ?
 
# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.
 
#=============================================================================
 
# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 
 
_geom_special_details                ?
 
loop_
    _geom_bond_atom_site_label_1  
    _geom_bond_atom_site_label_2  
    _geom_bond_site_symmetry_1    
    _geom_bond_site_symmetry_2    
    _geom_bond_distance           
    _geom_bond_publ_flag          
    ?   ?   ?   ?   ?   ?
 
loop_
    _geom_contact_atom_site_label_1 
    _geom_contact_atom_site_label_2 
    _geom_contact_distance          
    _geom_contact_site_symmetry_1   
    _geom_contact_site_symmetry_2   
    _geom_contact_publ_flag         
    ?   ?   ?   ?   ?   ?
 
loop_
_geom_angle_atom_site_label_1 
_geom_angle_atom_site_label_2 
_geom_angle_atom_site_label_3 
_geom_angle_site_symmetry_1   
_geom_angle_site_symmetry_2   
_geom_angle_site_symmetry_3   
_geom_angle                   
_geom_angle_publ_flag         
?   ?   ?   ?   ?   ?   ?   ?
 
loop_
_geom_torsion_atom_site_label_1 
_geom_torsion_atom_site_label_2 
_geom_torsion_atom_site_label_3 
_geom_torsion_atom_site_label_4 
_geom_torsion_site_symmetry_1   
_geom_torsion_site_symmetry_2   
_geom_torsion_site_symmetry_3   
_geom_torsion_site_symmetry_4   
_geom_torsion                   
_geom_torsion_publ_flag         
?   ?   ?   ?   ?   ?   ?   ?   ?   ?
 
loop_
_geom_hbond_atom_site_label_D 
_geom_hbond_atom_site_label_H 
_geom_hbond_atom_site_label_A 
_geom_hbond_site_symmetry_D   
_geom_hbond_site_symmetry_H   
_geom_hbond_site_symmetry_A   
_geom_hbond_distance_DH       
_geom_hbond_distance_HA       
_geom_hbond_distance_DA       
_geom_hbond_angle_DHA         
_geom_hbond_publ_flag         
?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?

# The alerts A in the checkcif are connected to the fact that  
# the fullerene is defined as a ball centered on the origin.

# For the alert B, the parameter is defined in the part 8 
# of the cif(refinement data) under another name.


 
