#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:35:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179147 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/08/4310871.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_4310871
loop_
_publ_author_name
'Richard D. Adams'
'Shaobin Miao'
'Mark D. Smith'
'Horatio Farach'
'Charles Edwin Webster'
'Josiah Manson'
'Michael B. Hall'
_publ_section_title
;
 Nickel-Manganese Sulfido Carbonyl Cluster Complexes. Synthesis,
 Structure, and Properties of the Unusual Paramagnetic Complexes
 Cp2Ni2Mn(CO)3(μ3-E)2, E = S, Se
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2515
_journal_page_last               2525
_journal_paper_doi               10.1021/ic0354419
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C16 H10 Mn2 Ni2 O6 S7'
_chemical_formula_weight         749.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           37
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2 -2c'
_symmetry_space_group_name_H-M   'C c c 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.7406(11)
_cell_length_b                   19.2196(12)
_cell_length_c                   7.8675(5)
_cell_measurement_reflns_used    2906
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      3.05
_cell_volume                     2531.3(3)
_computing_cell_refinement       'SAINT+ NT V6.02a (Bruker, 1998)'
_computing_data_collection       'SMART NT V5.619 (Bruker, 2000)'
_computing_data_reduction        'SAINT+ NT V6.02a'
_computing_molecular_graphics    'SHELXTL V5.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL V5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9460
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        <1%
_exptl_absorpt_coefficient_mu    3.048
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1997)'
_exptl_crystal_colour            darkred
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.024(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         3130
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0182P)²+0.3623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0657
_reflns_number_gt                2836
_reflns_number_total             3130
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0354419si20031216_110714.cif
_cod_data_source_block           miaoii4s
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4310871
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y, z+1/2'
'-x, y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
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
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.15931(3) 0.35570(2) 1.01125(4) 0.04841(12) Uani 1 1 d . . .
Mn1 Mn 0.14745(3) 0.18011(3) 0.81944(8) 0.05296(15) Uani 1 1 d . . .
S1 S 0.18719(5) 0.24703(4) 1.05483(10) 0.04331(17) Uani 1 1 d . . .
S2 S 0.22112(6) 0.35889(4) 0.77039(11) 0.0523(2) Uani 1 1 d . . .
S3 S 0.16222(5) 0.27488(5) 0.64343(11) 0.0540(2) Uani 1 1 d . . .
S4 S 0.2500 0.2500 0.46817(14) 0.0645(4) Uani 1 2 d S . .
O10 O 0.1001(3) 0.0915(2) 0.5279(7) 0.141(2) Uani 1 1 d . . .
O11 O 0.1234(3) 0.0655(2) 1.0662(6) 0.1235(15) Uani 1 1 d . . .
O12 O -0.0200(2) 0.2221(3) 0.8693(6) 0.1190(15) Uani 1 1 d . . .
C1 C 0.0893(3) 0.4474(2) 1.0120(6) 0.0754(13) Uani 1 1 d . . .
C2 C 0.1622(4) 0.4592(3) 1.0939(7) 0.0828(15) Uani 1 1 d . . .
C3 C 0.1672(4) 0.4161(3) 1.2330(6) 0.0866(17) Uani 1 1 d . . .
C4 C 0.0993(4) 0.3757(3) 1.2335(6) 0.0888(19) Uani 1 1 d . . .
C5 C 0.0496(4) 0.3983(3) 1.1033(7) 0.0866(17) Uani 1 1 d . . .
C10 C 0.1177(3) 0.1263(2) 0.6398(7) 0.0851(14) Uani 1 1 d . . .
C11 C 0.1331(3) 0.1087(2) 0.9712(6) 0.0772(12) Uani 1 1 d . . .
C12 C 0.0449(3) 0.2066(3) 0.8525(7) 0.0781(13) Uani 1 1 d . . .
H1 H 0.077(3) 0.465(2) 0.918(6) 0.087(15) Uiso 1 1 d . . .
H2 H 0.202(2) 0.486(2) 1.066(6) 0.069(14) Uiso 1 1 d . . .
H3 H 0.214(2) 0.415(2) 1.282(6) 0.059(12) Uiso 1 1 d . . .
H4 H 0.087(2) 0.345(2) 1.309(6) 0.080(14) Uiso 1 1 d . . .
H5 H 0.009(4) 0.386(3) 1.088(9) 0.09(2) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C4 Ni1 C2 64.4(2) . . ?
C4 Ni1 C3 38.7(2) . . ?
C2 Ni1 C3 38.3(2) . . ?
C4 Ni1 C1 64.59(18) . . ?
C2 Ni1 C1 38.8(2) . . ?
C3 Ni1 C1 64.7(2) . . ?
C4 Ni1 C5 38.7(2) . . ?
C2 Ni1 C5 63.3(3) . . ?
C3 Ni1 C5 63.9(3) . . ?
C1 Ni1 C5 37.3(2) . . ?
C4 Ni1 S2 167.51(15) . . ?
C2 Ni1 S2 103.55(15) . . ?
C3 Ni1 S2 133.1(2) . . ?
C1 Ni1 S2 104.12(12) . . ?
C5 Ni1 S2 134.27(16) . . ?
C4 Ni1 S1 98.70(14) . . ?
C2 Ni1 S1 149.49(17) . . ?
C3 Ni1 S1 112.79(16) . . ?
C1 Ni1 S1 157.12(15) . . ?
C5 Ni1 S1 120.05(18) . . ?
S2 Ni1 S1 93.61(3) . . ?
C12 Mn1 C10 90.7(2) . . ?
C12 Mn1 C11 89.6(2) . . ?
C10 Mn1 C11 92.5(2) . . ?
C12 Mn1 S3 88.02(15) . . ?
C10 Mn1 S3 90.69(16) . . ?
C11 Mn1 S3 176.04(17) . . ?
C12 Mn1 S1 90.06(17) . . ?
C10 Mn1 S1 178.52(15) . . ?
C11 Mn1 S1 86.22(15) . . ?
S3 Mn1 S1 90.61(4) . . ?
C12 Mn1 S2 177.48(16) . 6 ?
C10 Mn1 S2 86.99(18) . 6 ?
C11 Mn1 S2 89.47(16) . 6 ?
S3 Mn1 S2 93.03(4) . 6 ?
S1 Mn1 S2 92.22(3) . 6 ?
S1 S1 Ni1 99.37(6) 6 . ?
S1 S1 Mn1 108.20(3) 6 . ?
Ni1 S1 Mn1 109.98(4) . . ?
S3 S2 Ni1 99.64(5) . . ?
S3 S2 Mn1 105.47(4) . 6 ?
Ni1 S2 Mn1 107.14(4) . 6 ?
S4 S3 S2 99.10(5) . . ?
S4 S3 Mn1 107.11(4) . . ?
S2 S3 Mn1 111.46(4) . . ?
S3 S4 S3 96.52(6) 6 . ?
C5 C1 C2 107.2(5) . . ?
C5 C1 Ni1 72.2(3) . . ?
C2 C1 Ni1 69.7(2) . . ?
C3 C2 C1 108.8(6) . . ?
C3 C2 Ni1 71.1(3) . . ?
C1 C2 Ni1 71.5(3) . . ?
C4 C3 C2 107.0(5) . . ?
C4 C3 Ni1 68.9(3) . . ?
C2 C3 Ni1 70.6(3) . . ?
C3 C4 C5 108.5(5) . . ?
C3 C4 Ni1 72.5(2) . . ?
C5 C4 Ni1 74.0(3) . . ?
C1 C5 C4 108.2(6) . . ?
C1 C5 Ni1 70.5(3) . . ?
C4 C5 Ni1 67.4(3) . . ?
O10 C10 Mn1 178.6(5) . . ?
O11 C11 Mn1 178.7(5) . . ?
O12 C12 Mn1 178.0(5) . . ?
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
Ni1 C4 2.053(4) . ?
Ni1 C2 2.093(5) . ?
Ni1 C3 2.099(5) . ?
Ni1 C1 2.117(4) . ?
Ni1 C5 2.138(5) . ?
Ni1 S2 2.1599(9) . ?
Ni1 S1 2.1675(9) . ?
Mn1 C12 1.809(5) . ?
Mn1 C10 1.821(5) . ?
Mn1 C11 1.835(5) . ?
Mn1 S3 2.3014(11) . ?
Mn1 S1 2.3508(11) . ?
Mn1 S2 2.3563(11) 6 ?
S1 S1 2.1061(17) 6 ?
S2 S3 2.1393(14) . ?
S2 Mn1 2.3563(11) 6 ?
S3 S4 2.0710(11) . ?
S4 S3 2.0710(11) 6 ?
O10 C10 1.144(6) . ?
O11 C11 1.128(6) . ?
O12 C12 1.135(5) . ?
C1 C5 1.360(7) . ?
C1 C2 1.398(7) . ?
C2 C3 1.376(8) . ?
C3 C4 1.375(9) . ?
C4 C5 1.390(8) . ?
