##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section B. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section B, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################

data_I


_refine_ls_number_restraints   0
_pd_proc_ls_prof_R_factor   0.023
_publ_section_figure_captions
;
?
;
_publ_section_references
;
?
;
_publ_section_acknowledgements
;
?
;
_publ_section_abstract
;
?
;
_publ_section_keywords
;
?
;
_publ_section_synopsis
;
?
;
_publ_section_title_footnote
;
?
;
_publ_section_title
;
?
;


_pd_proc_number_of_points   880
_diffrn_measurement_device_type   D1A
_diffrn_radiation_type   neutron


_publcif_datablock.id '{30e63488-71df-4cc6-943f-2faebcecf88c}'
_audit_update_record
;
2013-12-17 # Formatted by IUCr publCIF

;

# publcif _publ_body_element loop start
loop_
_publ_body_element
_publ_body_title
_publ_body_contents

 section 
;
Introduction
; 
;

;
 section 
;
Experimental
; 
;

;
 subsection 
;
Synthesis and crystallization
; 
;

;
 subsection 
;
Refinement
;
;
Crystal data, data collection and structure refinement details are summarized
in Table 1.
;

 section 
;
Results and discussion
; 
;

;
# publcif _publ_body_element loop end
_database_code_depnum_ccdc_archive 'CCDC 971462'
#==============================================================================

# PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic     2013-10-22
_journal_date_to_coeditor         ?
_journal_date_from_coeditor       2013-11-11
_journal_date_accepted            2013-11-11
_journal_date_printers_first      2013-11-26
_journal_date_printers_final      ?
_journal_date_proofs_out          2013-12-17
_journal_date_proofs_in           2013-12-20
_journal_coeditor_name            ?
_journal_coeditor_code            KD5073
_journal_paper_doi    10.1107/S2052519213031023
_journal_coeditor_notes
?
_journal_paper_category          SC
_journal_techeditor_code          B133102
_iucr_compatibility_tag          ACTA95
_journal_techeditor_notes  
;
;
_journal_coden_ASTM               ASBSDK
_journal_name_full                'Acta Crystallographica, Section B'
_journal_year                     2014
_journal_volume                   70
_journal_issue                    01
_journal_page_first               0
_journal_page_last                0
_journal_suppl_publ_number        ?
_journal_suppl_publ_pages         ?

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


_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M  'P 1 21/n 1   '
_symmetry_space_group_name_Hall '-P 2yn     '
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
   1 'x, y, z'
   2 '1/2-x, 1/2+y, 1/2-z'
   3 '-x, -y, -z'
   4 '1/2+x, 1/2-y, 1/2+z'

_cell_length_a       11.9302(18)
_cell_length_b        7.2371(11)
_cell_length_c        9.6574(14)
_cell_angle_alpha      90.000000
_cell_angle_beta      113.408(3)
_cell_angle_gamma      90.000000
_cell_volume           765.20(20)
_cell_measurement_temperature  4.2

_cell_formula_units_Z      4
_chemical_formula_sum    'C6 F10 '
_chemical_formula_weight        262.06
_exptl_crystal_density_diffrn    2.2755

loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
 'C'   0.66300
;
X-Ray Form Factor, C Attenuation and Scattering Tables (version 2.1).
NIST, Gaithersburg, MD.
;
 'F'   0.57000
;
X-Ray Form Factor, C Attenuation and Scattering Tables (version 2.1).
NIST, Gaithersburg, MD.
;


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_occupancy
 _atom_site_adp_type
 _atom_site_refinement_flags
 _atom_site_disorder_group
C1    C   0.28017   0.31597   0.03928  0.0117(23)  0.5613(36) Uiso G A
C2    C   0.21245   0.48241  -0.05893  0.0117(23)  0.5613(36) Uiso G A
C3    C   0.30225   0.64368  -0.04860  0.0117(23)  0.5613(36) Uiso G A
C4    C   0.39367   0.67412   0.10920  0.0117(23)  0.5613(36) Uiso G A
C5    C   0.35140   0.37295   0.20749  0.0117(23)  0.5613(36) Uiso G A
C6    C   0.41518   0.55498   0.22272  0.0117(23)  0.5613(36) Uiso G A
F1    F   0.45731   0.83080   0.12841  0.0235(15)  0.5613(36) Uiso G A
F2    F   0.36231   0.60485  -0.14047  0.0235(15)  0.5613(36) Uiso G A
F3    F   0.23645   0.80149  -0.10200  0.0235(15)  0.5613(36) Uiso G A
F4    F   0.15444   0.42784  -0.20460  0.0235(15)  0.5613(36) Uiso G A
F5    F   0.12714   0.54334  -0.00821  0.0235(15)  0.5613(36) Uiso G A
F6    F   0.49917   0.59075   0.36072  0.0235(15)  0.5613(36) Uiso G A
F7    F   0.27043   0.38048   0.27693  0.0235(15)  0.5613(36) Uiso G A
F8    F   0.43454   0.23834   0.27830  0.0235(15)  0.5613(36) Uiso G A
F9    F   0.36179   0.25022  -0.01606  0.0235(15)  0.5613(36) Uiso G A
F10   F   0.19961   0.17950   0.02990  0.0235(15)  0.5613(36) Uiso G A
C11   C   0.85045   0.15282   0.68327  0.0117(23)  0.4387(36) Uiso G B
C12   C   0.77404   0.18367   0.51310  0.0117(23)  0.4387(36) Uiso G B
C13   C   0.70225   0.00616   0.43667  0.0117(23)  0.4387(36) Uiso G B
C14   C   0.77945  -0.16442   0.48557  0.0117(23)  0.4387(36) Uiso G B
C15   C   0.94052  -0.01268   0.71026  0.0117(23)  0.4387(36) Uiso G B
C16   C   0.88399  -0.17348   0.60838  0.0117(23)  0.4387(36) Uiso G B
F11   F   0.73521  -0.31193   0.39749  0.0235(15)  0.4387(36) Uiso G B
F12   F   0.60120  -0.00999   0.47156  0.0235(15)  0.4387(36) Uiso G B
F13   F   0.66080   0.02618   0.28409  0.0235(15)  0.4387(36) Uiso G B
F14   F   0.85208   0.22791   0.44611  0.0235(15)  0.4387(36) Uiso G B
F15   F   0.69531   0.32562   0.49376  0.0235(15)  0.4387(36) Uiso G B
F16   F   0.94857  -0.32991   0.64663  0.0235(15)  0.4387(36) Uiso G B
F17   F   1.04159   0.04708   0.68716  0.0235(15)  0.4387(36) Uiso G B
F18   F   0.98065  -0.06532   0.85764  0.0235(15)  0.4387(36) Uiso G B
F19   F   0.77290   0.11453   0.75235  0.0235(15)  0.4387(36) Uiso G B
F110  F   0.91347   0.30880   0.74460  0.0235(15)  0.4387(36) Uiso G B

loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 C1   C2    1.549
 C1   C5    1.562
 C1   F9    1.369
 C1   F10   1.357
 C2   C1    1.549
 C2   C3    1.560
 C2   F4    1.356
 C2   F5    1.368
 C3   C2    1.560
 C3   C4    1.502
 C3   F2    1.381
 C3   F3    1.365
 C4   C3    1.502
 C4   C6    1.341
 C4   F1    1.338
 C5   C1    1.562
 C5   C6    1.502
 C5   F7    1.382
 C5   F8    1.365
 C6   C4    1.341
 C6   C5    1.502
 C6   F6    1.338
 C11  C12   1.550
 C11  C15   1.562
 C11  F19   1.371
 C11  F110  1.358
 C12  C11   1.550
 C12  C13   1.563
 C12  F14   1.368
 C12  F15   1.359
 C13  C12   1.563
 C13  C14   1.499
 C13  F12   1.375
 C13  F13   1.367
 C14  C13   1.499
 C14  C16   1.339
 C14  F11   1.338
 C15  C11   1.562
 C15  C16   1.501
 C15  F17   1.380
 C15  F18   1.366
 C16  C14   1.339
 C16  C15   1.501
 C16  F16   1.339
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 C2   C1   C5    111.38
 C2   C1   F9    108.67
 C2   C1   F10   109.56
 C5   C1   F9    108.52
 C5   C1   F10   109.91
 F9   C1   F10   108.74
 C1   C2   C3    111.45
 C1   C2   F4    109.88
 C1   C2   F5    108.18
 C3   C2   F4    109.84
 C3   C2   F5    108.60
 F4   C2   F5    108.83
 C2   C3   C4    112.09
 C2   C3   F2    108.89
 C2   C3   F3    108.64
 C4   C3   F2    109.90
 C4   C3   F3    109.98
 F2   C3   F3    107.21
 C3   C4   C6    123.98
 C3   C4   F1    114.78
 C6   C4   F1    121.23
 C1   C5   C6    112.67
 C1   C5   F7    108.69
 C1   C5   F8    108.78
 C6   C5   F7    109.35
 C6   C5   F8    110.36
 F7   C5   F8    106.81
 C4   C6   C5    124.14
 C4   C6   F6    121.24
 C5   C6   F6    114.59
 C12  C11  C15   111.62
 C12  C11  F19   108.08
 C12  C11  F110  110.01
 C15  C11  F19   108.70
 C15  C11  F110  109.92
 F19  C11  F110  108.43
 C11  C12  C13   111.40
 C11  C12  F14   108.26
 C11  C12  F15   109.65
 C13  C12  F14   109.03
 C13  C12  F15   109.79
 F14  C12  F15   108.65
 C12  C13  C14   112.29
 C12  C13  F12   109.09
 C12  C13  F13   108.91
 C14  C13  F12   109.38
 C14  C13  F13   109.79
 F12  C13  F13   107.26
 C13  C14  C16   124.40
 C13  C14  F11   114.23
 C16  C14  F11   121.33
 C11  C15  C16   112.32
 C11  C15  F17   108.65
 C11  C15  F18   108.67
 C16  C15  F17   110.12
 C16  C15  F18   109.78
 F17  C15  F18   107.15
 C14  C16  C15   124.16
 C14  C16  F16   121.10
 C15  C16  F16   114.73

_diffrn_ambient_temperature  4.2
_diffrn_radiation_probe  neutron
loop_
 _diffrn_radiation_wavelength
 _diffrn_radiation_wavelength_wt
    1.9090    1.0000

_pd_char_colour  white
_pd_meas_2theta_range_min     10.0000
_pd_meas_2theta_range_max     53.9500
_pd_meas_2theta_range_inc      0.0500

_computing_structure_refinement
;
Powder diffraction, Derivative Difference Method (DDM)
L.A. Solovyov, J. Appl. Cryst. 37 (2004) 743
;
_refine_ls_number_parameters     15
_refine_special_details
;
Two independent C6F10 molecules were refined as rigid-bodies
The molecular conformations were derived from DFT energy minimization
;
_refine_ls_matrix_type      full
_refine_ls_shift/su_max           0.00369
_refine_ls_R_I_factor             0.01577
_refine_ls_R_factor_all           0.01249
_pd_proc_ls_prof_wR_factor        0.02619
_pd_proc_ls_prof_wR_expected      0.02402
_refine_ls_goodness_of_fit_all    1.09056

_pd_block_id  profile

_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
"{30e63488-71df-4cc6-943f-2faebcecf88c}" "_publcif_info_datablock.publ_exptl"



loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
'{30e63488-71df-4cc6-943f-2faebcecf88c}' y y y

loop_
_publcif_info_exptl_table_extra_item
?

loop_
_publcif_info_exptl_table_header_item
?
loop_
_publcif_info_cif.paper_type
 CB











