data_Rietveld_Fullerene:2CH2ClBr

_journal_name_full               ?
_journal_coden_cambridge         ?
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'J.Ll. Tamarit'
_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

_audit_creation_date              2018-01-22
_audit_creation_method            'Materials Studio'
_chemical_melting_point            ? 
_chemical_formula_moiety          'C60, 2(C H2 Br Cl)'
_chemical_formula_sum             'C62 H4 Br2 Cl2'
_chemical_formula_weight          979.35
_symmetry_cell_setting                 Monoclinic
_symmetry_space_group_name_Hall      '-C 2y'
_symmetry_space_group_name_H-M       'C 2/m'
_symmetry_Int_Tables_number                 12
 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
   1 x,y,z
   2 -x,y,-z
   3 -x,-y,-z
   4 x,-y,z
   5 1/2+x,1/2+y,z
   6 1/2-x,1/2+y,-z
   7 1/2-x,1/2-y,-z
   8 1/2+x,1/2-y,z

_cell_length_a                    9.9153(17)
_cell_length_b                    17.412(4)
_cell_length_c                    10.0478(17)
_cell_angle_alpha                 90.0000
_cell_angle_beta                  101.966(9)
_cell_angle_gamma                 90.0000
_cell_volume                     1697.0(6)
_cell_formula_units_Z            2
_cell_measurement_temperature     303 
_cell_measurement_theta_min         4.5
_cell_measurement_theta_max         35.0
_exptl_crystal_density_diffrn     1.917
_exptl_crystal_description       'Powder Sample'
_exptl_crystal_colour            'black'
_diffrn_ambient_temperature       303
_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' 

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
C1     C     0.06642   0.13137   0.26903   0.05000  Uiso   1.00
C2     C     0.02494   0.06532   0.33342   0.05000  Uiso   1.00
C3     C     0.11007   0.00000   0.35403   0.05000  Uiso   1.00
C4     C     0.23762   0.00000   0.31046   0.05000  Uiso   1.00
C5     C     0.27864   0.06532   0.24677   0.05000  Uiso   1.00
C6     C     0.19257   0.13137   0.22594   0.05000  Uiso   1.00
C7     C     0.17382   0.17174   0.10228   0.05000  Uiso   1.00
C8     C     0.24093   0.14651  -0.00191   0.05000  Uiso   1.00
C9     C     0.32606   0.08119   0.01870   0.05000  Uiso   1.00
C10    C     0.34502   0.04037   0.14372   0.05000  Uiso   1.00
C11    C     0.30731   0.04082  -0.10496   0.05000  Uiso   1.00
C12    C     0.21059   0.08119  -0.20199   0.05000  Uiso   1.00
C13    C     0.16957   0.14651  -0.13830   0.05000  Uiso   1.00
C14    C     0.03030   0.17174  -0.17200   0.05000  Uiso   1.00
C15    C    -0.03608   0.19669  -0.06895   0.05000  Uiso   1.00
C16    C    -0.11281   0.04037   0.30009   0.05000  Uiso   1.00
Cl1    Cl    0.10071(33)   0.33277(22)   0.41233(35)   0.05000  Uiso   0.50
Br1    Br    0.11042(36)   0.33816(22)   0.40388(39)   0.05000  Uiso   0.50
C17    C     0.00000(0)   0.27682(22)   0.50000(0)   0.05000  Uiso   1.00
H1     H     0.06827(18)   0.24067(22)   0.57314(16)   0.05000  Uiso   1.00

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
 Br1     Cl1        0.169(5)                     .       .                   yes
 Br1     C17        1.927(4)                     .       .                   yes
 Cl1     C17        1.758(4)                     .       .                   yes
 C1      C2           1.4215                     .       .                   no
 C1      C6           1.4059                     .       .                   no
 C1      C14          1.4059                     .     2_555                 no
 C2      C3           1.4059                     .       .                   no
 C2      C16          1.4060                     .       .                   no
 C3      C4           1.4215                     .       .                   no
 C4      C5           1.4059                     .     4_555                 no
 C4      C5           1.4059                     .       .                   no
 C5      C6           1.4215                     .       .                   no
 C5      C10          1.4059                     .       .                   no
 C6      C7           1.4060                     .       .                   no
 C7      C15          1.4059                     .     2_555                 no
 C7      C8           1.4215                     .       .                   no
 C8      C9           1.4059                     .       .                   no
 C8      C13          1.4059                     .       .                   no
 C9      C10          1.4215                     .       .                   no
 C9      C11          1.4060                     .       .                   no
 C10     C10          1.4058                     .     4_555                 no
 C11     C12          1.4059                     .       .                   no
 C11     C11          1.4215                     .     4_555                 no
 C12     C16          1.4214                     .     2_555                 no
 C12     C13          1.4059                     .       .                   no
 C13     C14          1.4215                     .       .                   no
 C14     C15          1.4059                     .       .                   no
 C15     C15          1.4215                     .     2_555                 no
 C16     C16          1.4058                     .     4_555                 no
 C17     H1         1.090(3)                     .       .                   no
 C17     H1         1.090(3)                     .     2_556                 no
 
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
 Br1     Cl1     C17          180(2)             .       .       .           yes
 C2      C1      C6           120.00             .       .       .           no
 C2      C1      C14          120.00             .       .     2_555         no
 C6      C1      C14          108.00             .       .     2_555         no
 C1      C2      C16          120.00             .       .       .           no
 C3      C2      C16          108.00             .       .       .           no
 C1      C2      C3           120.00             .       .       .           no
 C2      C3      C4           120.00             .       .       .           no
 C2      C3      C4           120.00           4_555     .       .           no
 C2      C3      C2           108.00             .       .     4_555         no
 C3      C4      C5           120.00             .       .       .           no
 C5      C4      C5           108.00             .       .     4_555         no
 C3      C4      C5           120.00             .       .     4_555         no
 C4      C5      C6           120.00             .       .       .           no
 C4      C5      C10          108.00             .       .       .           no
 C6      C5      C10          120.00             .       .       .           no
 C1      C6      C5           120.00             .       .       .           no
 C1      C6      C7           108.00             .       .       .           no
 C5      C6      C7           120.00             .       .       .           no
 C6      C7      C15          108.00             .       .     2_555         no
 C8      C7      C15          120.00             .       .     2_555         no
 C6      C7      C8           120.00             .       .       .           no
 C7      C8      C9           120.00             .       .       .           no
 C7      C8      C13          120.00             .       .       .           no
 C9      C8      C13          108.00             .       .       .           no
 C8      C9      C10          120.00             .       .       .           no
 C8      C9      C11          108.00             .       .       .           no
 C10     C9      C11          120.00             .       .       .           no
 C5      C10     C10          108.00             .       .     4_555         no
 C9      C10     C10          120.00             .       .     4_555         no
 C5      C10     C9           120.00             .       .       .           no
 C9      C11     C11          120.00             .       .     4_555         no
 C11     C11     C12          120.00           4_555     .       .           no
 C9      C11     C12          108.00             .       .       .           no
 C11     C12     C16          120.00             .       .     2_555         no
 C13     C12     C16          120.01             .       .     2_555         no
 C11     C12     C13          108.00             .       .       .           no
 C8      C13     C12          108.00             .       .       .           no
 C8      C13     C14          119.99             .       .       .           no
 C12     C13     C14          120.00             .       .       .           no
 C13     C14     C15          120.00             .       .       .           no
 C1      C14     C13          120.00           2_555     .       .           no
 C1      C14     C15          108.00           2_555     .       .           no
 C14     C15     C15          120.00             .       .     2_555         no
 C7      C15     C15          120.00           2_555     .     2_555         no
 C7      C15     C14          108.00           2_555     .       .           no
 C2      C16     C16          108.00             .       .     4_555         no
 C12     C16     C16          120.00           2_555     .     4_555         no
 C2      C16     C12          120.00             .       .     2_555         no
 Br1     C17     Br1        112.6(2)             .       .     2_556         yes
 Br1     C17     Cl1        112.6(2)             .       .     2_556         yes
 Br1     C17     Cl1        112.6(2)           2_556     .       .           yes
 Cl1     C17     Cl1        112.6(2)             .       .     2_556         yes
 Br1     C17     H1       108.67(16)             .       .       .           no
 Br1     C17     H1       108.67(16)             .       .     2_556         no
 Cl1     C17     H1       108.67(15)             .       .       .           no
 Cl1     C17     H1       108.66(15)             .       .     2_556         no
 Br1     C17     H1       108.67(16)           2_556     .       .           no
 Cl1     C17     H1       108.66(15)           2_556     .       .           no
 H1      C17     H1         109.5(4)             .       .     2_556         no
 Br1     C17     H1       108.67(16)           2_556     .     2_556         no
 Cl1     C17     H1       108.67(15)           2_556     .     2_556         no
 
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
 Br1     C12          3.2756                     .     7_555                 no
 Br1     C5           3.7393                     .     8_455                 no
 Cl1     C12          3.4422                     .     7_555                 no
 C1      C17          3.5869                     .       .                   no
 C2      C2           3.4838                     .     2_556                 no
 C3      C16          3.5403                     .     3_556                 no
 C5      Br1          3.7393                     .     8_555                 no
 C7      C13          3.5106                     .     7_555                 no
 C7      C8           3.4785                     .     7_555                 no
 C9      C9           3.5464                     .     2_655                 no
 C10     C11          3.5485                     .     2_655                 no
 C12     Cl1          3.4422                     .     7_555                 no
 C12     Br1          3.2756                     .     7_555                 no
 C13     C7           3.5106                     .     7_555                 no
 C16     C3           3.5403                     .     2_556                 no
 C17     C1           3.5869                     .     2_556                 no
 C1      H1           2.9700                     .     2_556                 no
 C14     H1           2.9200                     .     1_554                 no
 H1      C1           2.9700                     .     2_556                 no

#_vrf_ATOM007-PLAT201
#;
#PROBLEM: _atom_site_aniso_label is missing and isotropic non H-atoms in main residues
#REPLY : Powder Rigid body Global Isotropic Factor
#;
#_vrf_PLAT029-PLAT183-PLAT880-PLAT881
#;
#PROBLEM: _diffrn_measured_fraction_theta_full Low, 
#Isotropic non-H Atoms in Main Residue(s), 
#N0 datum for _diffrn_reflns_number and No Datum for _diffrn_reflns_av_R_equivalents
#REPLY : Global powder diffraction rietveld refinement- no monocrystal
#;
#PROBLEM All the Platon alert level C :  Missing or Zero s.u. 
#REPLY Rietveld rigid body refinement with molecule both on the mirror and the center of symmetry
#which implies zero refinement parameters for the fullerene.
#;