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#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/10/4321001.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4321001
loop_
_publ_author_name
'Riccardo Bianchi'
'Giuliana Gervasio'
'Domenica Marabello'
_publ_contact_author_address
; Dipartimento di Chimica I.F.M.
  Via P. Giuria 7
  10125 TORINO

;
_publ_contact_author_email       gervasio@ch.unito.it
_publ_contact_author_fax         39(11)6707855
_publ_contact_author_name        'Prof. Gervasio'
_publ_contact_author_phone       39(11)6707504
_publ_section_title
;
 Experimental Electron Density Analysis of Mn2(CO)10: Metal-Metal and
 Metal-Ligand Bond Characterization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2360
_journal_page_last               2366
_journal_paper_doi               10.1021/ic991316e
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C10 Mn2 O10'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing'
_cell_angle_alpha                90.00
_cell_angle_beta                 126.94(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.314(4)
_cell_length_b                   6.8980(14)
_cell_length_c                   14.110(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     1346.9(7)
_computing_cell_refinement       'Siemens P3 '
_computing_data_collection       'Siemens P3 '
_computing_data_reduction        'Siemens P3'
_computing_structure_refinement  'VALRAY (Stewart, Spackman, 1983)'
_diffrn_ambient_temperature      120(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       theta-2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_av_sigmaI/netI    0.044
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            20507
_diffrn_reflns_theta_max         55.58
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.924
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_description       sphere
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.209
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         6217
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0326
_refine_ls_shift/esd_mean        0.02
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/sigma2
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0216
_reflns_number_observed          6217
_reflns_number_total             8711
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic991316e.cif
_cod_data_source_block           Mn2(CO)10_IC991316E
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/sigma2 ' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w=1/sigma2'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1346.9(5)
_cod_original_formula_sum        'C10 O10 Mn2'
_cod_database_code               4321001
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.01770(5) 0.01766(5) 0.01890(5) 0.00346(4) 0.01236(4) 0.00362(4)
C1 0.0300(4) 0.0369(4) 0.0436(4) 0.0102(3) 0.0293(3) 0.0101(3)
O1 0.0471(8) 0.068(1) 0.078(1) 0.0201(9) 0.0535(8) 0.0195(8)
C2 0.0208(3) 0.0217(3) 0.0205(3) 0.0041(2) 0.0085(2) 0.0014(2)
O2 0.0284(4) 0.0309(4) 0.0248(3) 0.0085(3) 0.0042(3) 0.0008(3)
C3 0.0310(3) 0.0206(3) 0.0221(2) 0.0006(2) 0.0167(2) 0.0042(3)
O3 0.0501(6) 0.0238(4) 0.0330(4) -0.0050(4) 0.0253(4) 0.0012(4)
C4 0.0250(3) 0.0240(3) 0.0195(2) 0.0057(2) 0.0139(2) 0.0051(2)
O4 0.0326(5) 0.0380(5) 0.0238(3) 0.0112(3) 0.0158(3) 0.0096(4)
C5 0.0184(2) 0.0180(3) 0.0262(3) 0.0022(2) 0.0132(2) 0.0007(2)
O5 0.0248(4) 0.0200(3) 0.0363(4) 0.0001(3) 0.0160(3) -0.0019(3)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mn1 Mn 0.06894(3) 0.73632(8) 0.22326(3) Uani 1 d . .
C1 C 0.16145(7) 0.7450(2) 0.19989(9) Uani 1 d . .
O1 O 0.2211(1) 0.7517(4) 0.1879(2) Uani 1 d . .
C2 C 0.14901(6) 0.6192(1) 0.37069(7) Uani 1 d . .
O2 O 0.19931(9) 0.5468(2) 0.46111(9) Uani 1 d . .
C3 C 0.02443(6) 0.4957(1) 0.15177(6) Uani 1 d . .
O3 O -0.0029(1) 0.3518(2) 0.1024(1) Uani 1 d . .
C4 C -0.02877(6) 0.8437(1) 0.07843(6) Uani 1 d . .
O4 O -0.08929(9) 0.9055(2) -0.01173(9) Uani 1 d . .
C5 C 0.10136(5) 0.9812(1) 0.29166(6) Uani 1 d . .
O5 O 0.12107(7) 1.1329(2) 0.3315(1) Uani 1 d . .
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_3
_geom_angle_publ_flag
C1 Mn1 C3 93.10(6) . . ?
C1 Mn1 C2 94.10(5) . . ?
C3 Mn1 C2 90.35(4) . . ?
C1 Mn1 C4 96.13(5) . . ?
C3 Mn1 C4 87.28(3) . . ?
C1 Mn1 C5 92.31(5) . . ?
C2 Mn1 C5 91.42(3) . . ?
C4 Mn1 C5 90.00(4) . . ?
C1 Mn1 Mn1 175.90(4) . 2 ?
C3 Mn1 Mn1 90.20(4) . 2 ?
C2 Mn1 Mn1 83.43(4) . 2 ?
C4 Mn1 Mn1 86.46(4) . 2 ?
C5 Mn1 Mn1 84.48(4) . 2 ?
O1 C1 Mn1 178.38(15) . . ?
O2 C2 Mn1 178.96(14) . . ?
O3 C3 Mn1 175.91(13) . . ?
O4 C4 Mn1 178.40(9) . . ?
O5 C5 Mn1 178.48(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 C1 1.8199(16) . ?
Mn1 C3 1.8525(10) . ?
Mn1 C2 1.8537(8) . ?
Mn1 C4 1.8524(7) . ?
Mn1 C5 1.8571(9) . ?
Mn1 Mn1 2.9042(8) 2 ?
C1 O1 1.1438(35) . ?
C2 O2 1.1402(12) . ?
C3 O3 1.1397(15) . ?
C4 O4 1.1383(11) . ?
C5 O5 1.1390(13) . ?
