
###########################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
###########################################################################
#
#  This CIF contains data generated directly from an entry in the Cambridge 
#  Structural Database and will include bibliographic, chemical, crystal, 
#  experimental, refinement, and atomic coordinate data, as available.
#     
#  Copyright  2006  The Cambridge Crystallographic Data Centre
# 
#  This CIF is provided on the understanding that it is used for bona fide 
#  research purposes only.  It may contain copyright material of the CCDC
#  or of third parties, and may not be copied or further disseminated in 
#  any form, whether machine-readable or not, except for the purpose of 
#  generating routine backup copies on your local computer system.
# 
#  For further information about the CCDC, data deposition and data 
#  retrieval see <www.ccdc.cam.ac.uk>. Bona fide researchers may freely 
#  download  Mercury and enCIFer from this site to visualise CIF-encoded 
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data_CSD_CIF_FOJCEM03
_audit_creation_date 2001-05-08
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FOJCEM03
_database_code_depnum_ccdc_archive 'CCDC 146641'
_chemical_formula_sum 'C10 Mn2 O10'
_chemical_formula_moiety
;
C10 Mn2 O10
;
_journal_coden_Cambridge 9
_journal_volume 39
_journal_year 2000
_journal_page_first 2360
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"R.Bianchi"
"G.Gervasio"
"D.Marabello"
_chemical_name_systematic
;
Decacarbonyl-di-manganese
;
_cell_volume   1346.910
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.923
_exptl_crystal_description 'sphere'
_diffrn_ambient_temperature 120
_diffrn_special_details
;
charge density study, multipole model

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0216
_refine_ls_wR_factor_gt 0.0216
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 x,-y,1/2+z
4 1/2+x,1/2-y,1/2+z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 -x,y,-1/2-z
8 -1/2-x,-1/2+y,-1/2-z
_cell_length_a 17.314(4)
_cell_length_b 6.8980(14)
_cell_length_c 14.110(3)
_cell_angle_alpha 90
_cell_angle_beta 126.94(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
Mn 1.35
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mn1 Mn 0.06894(3) 0.73632(8) 0.22326(3)
C1 C 0.16145(7) 0.7450(2) 0.19989(9)
O1 O 0.2211(1) 0.7517(4) 0.1879(2)
C2 C 0.14901(6) 0.6192(1) 0.37069(7)
O2 O 0.19931(9) 0.5468(2) 0.46111(9)
C3 C 0.02443(6) 0.4957(1) 0.15177(6)
O3 O -0.0029(1) 0.3518(2) 0.1024(1)
C4 C -0.02877(6) 0.8437(1) 0.07843(6)
O4 O -0.08929(9) 0.9055(2) -0.01173(9)
C5 C 0.10136(5) 0.9812(1) 0.29166(6)
O5 O 0.12107(7) 1.1329(2) 0.3315(1)
Mn1F* Mn -0.06894(3) 0.73632(8) 0.27674(3)
C1F* C -0.16145(7) 0.7450(2) 0.30011(9)
O1F* O -0.2211(1) 0.7517(4) 0.3121(2)
C2F* C -0.14901(6) 0.6192(1) 0.12931(7)
O2F* O -0.19931(9) 0.5468(2) 0.03889(9)
C3F* C -0.02443(6) 0.4957(1) 0.34823(6)
O3F* O 0.0029(1) 0.3518(2) 0.3976(1)
C4F* C 0.02877(6) 0.8437(1) 0.42157(6)
O4F* O 0.08929(9) 0.9055(2) 0.51173(9)
C5F* C -0.10136(5) 0.9812(1) 0.20834(6)
O5F* O -0.12107(7) 1.1329(2) 0.1685(1)
#END

