#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:24:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179244 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/64/4316433.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_4316433
loop_
_publ_author_name
'Minghuey Shieh'
'Chien-Nan Lin'
'Chia-Yeh Miu'
'Miao-Hsing Hsu'
'Yi-Wen Pan'
'Li-Fang Ho'
_publ_section_title
;
 Chromium-Manganese Selenide Carbonyl Complexes: Paramagnetic Clusters and
 Relevance to C=O Activation of Acetone
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8056
_journal_page_last               8066
_journal_paper_doi               10.1021/ic101118y
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C20 Cr2 Mn3 O20 Se2'
_chemical_formula_sum            'C20 Cr2 Mn3 O20 Se2'
_chemical_formula_weight         986.94
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.817(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.4240(5)
_cell_length_b                   20.1030(8)
_cell_length_c                   9.2310(3)
_cell_measurement_reflns_used    9762
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      1.958
_cell_volume                     2461.66(16)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Denzo and Scalepack'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0679
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9630
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    2.707
_exptl_absorpt_correction_T_max  0.7216
_exptl_absorpt_correction_T_min  0.6655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0722P)²+4.0013P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                1701
_reflns_number_total             2232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101118y_si_002_2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4316433
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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
Se1 Se 0.10182(5) 0.0000 0.44756(7) 0.0347(3) Uani 1 2 d S . .
Mn1 Mn 0.0000 0.09552(6) 0.5000 0.0530(4) Uani 1 2 d S . .
Mn2 Mn 0.06493(17) 0.0000 0.6926(2) 0.0407(6) Uani 0.50 2 d SP . .
Cr1 Cr 0.26933(8) 0.0000 0.35145(11) 0.0354(3) Uani 1 2 d S . .
O1 O 0.3521(4) -0.1037(3) 0.5754(5) 0.0798(15) Uani 1 1 d . . .
O2 O 0.4678(5) 0.0000 0.2367(7) 0.0716(19) Uani 1 2 d S . .
O3 O 0.1886(4) 0.1097(2) 0.1374(5) 0.0669(13) Uani 1 1 d . . .
O4 O -0.1459(4) 0.1971(2) 0.5667(5) 0.0703(13) Uani 1 1 d . . .
O5 O 0.0938(5) 0.1310(4) 0.8122(6) 0.123(3) Uani 1 1 d . . .
O6 O 0.0000 0.0000 1.0000 0.096(4) Uani 1 4 d S . .
O7 O 0.2779(9) 0.0000 0.8321(15) 0.088(5) Uani 0.50 2 d SP . .
C1 C 0.3181(4) -0.0657(3) 0.4928(6) 0.0477(14) Uani 1 1 d . . .
C2 C 0.3905(7) 0.0000 0.2807(9) 0.052(2) Uani 1 2 d S . .
C3 C 0.2177(4) 0.0684(3) 0.2172(6) 0.0434(13) Uani 1 1 d . . .
C4 C -0.0908(5) 0.1574(3) 0.5409(6) 0.0491(15) Uani 1 1 d . . .
C5 C 0.0670(5) 0.1037(4) 0.7181(8) 0.0643(19) Uani 1 1 d . . .
C6 C 0.0178(13) 0.0000 0.8662(18) 0.055(5) Uani 0.50 2 d SP . .
C7 C 0.1926(15) 0.0000 0.7788(18) 0.059(5) Uani 0.50 2 d SP . .
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'
Cr Cr 0.3209 0.6236 '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'
N N 0.0061 0.0033 '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'
Se Se -0.0929 2.2259 '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
Mn2 Se1 Mn2 101.45(7) . 5_556 ?
Mn2 Se1 Mn1 67.02(3) . 5_556 ?
Mn2 Se1 Mn1 66.74(3) 5_556 5_556 ?
Mn2 Se1 Mn1 67.02(3) . . ?
Mn2 Se1 Mn1 66.74(3) 5_556 . ?
Mn1 Se1 Mn1 103.33(4) 5_556 . ?
Mn2 Se1 Cr1 130.82(6) . . ?
Mn2 Se1 Cr1 127.73(6) 5_556 . ?
Mn1 Se1 Cr1 128.31(2) 5_556 . ?
Mn1 Se1 Cr1 128.31(2) . . ?
C4 Mn1 C4 93.8(4) . 2_556 ?
C4 Mn1 C5 87.1(3) . . ?
C4 Mn1 C5 86.7(2) 2_556 . ?
C4 Mn1 C5 86.7(2) . 2_556 ?
C4 Mn1 C5 87.1(3) 2_556 2_556 ?
C5 Mn1 C5 170.9(4) . 2_556 ?
C4 Mn1 Se1 94.77(18) . 5_556 ?
C4 Mn1 Se1 171.31(18) 2_556 5_556 ?
C5 Mn1 Se1 92.44(19) . 5_556 ?
C5 Mn1 Se1 94.7(2) 2_556 5_556 ?
C4 Mn1 Se1 171.31(18) . . ?
C4 Mn1 Se1 94.78(18) 2_556 . ?
C5 Mn1 Se1 94.7(2) . . ?
C5 Mn1 Se1 92.44(19) 2_556 . ?
Se1 Mn1 Se1 76.67(4) 5_556 . ?
C4 Mn1 Mn2 117.96(18) . 5_556 ?
C4 Mn1 Mn2 120.90(17) 2_556 5_556 ?
C5 Mn1 Mn2 138.5(2) . 5_556 ?
C5 Mn1 Mn2 50.6(2) 2_556 5_556 ?
Se1 Mn1 Mn2 55.43(5) 5_556 5_556 ?
Se1 Mn1 Mn2 55.91(5) . 5_556 ?
C4 Mn1 Mn2 120.90(17) . . ?
C4 Mn1 Mn2 117.96(18) 2_556 . ?
C5 Mn1 Mn2 50.6(2) . . ?
C5 Mn1 Mn2 138.5(2) 2_556 . ?
Se1 Mn1 Mn2 55.91(5) 5_556 . ?
Se1 Mn1 Mn2 55.43(5) . . ?
Mn2 Mn1 Mn2 88.07(7) 5_556 . ?
C7 Mn2 C6 92.8(8) . . ?
C7 Mn2 C5 87.4(2) . 6 ?
C6 Mn2 C5 84.33(19) . 6 ?
C7 Mn2 C5 87.4(2) . . ?
C6 Mn2 C5 84.33(19) . . ?
C5 Mn2 C5 167.3(4) 6 . ?
C7 Mn2 Se1 95.6(5) . . ?
C6 Mn2 Se1 171.6(5) . . ?
C5 Mn2 Se1 96.0(2) 6 . ?
C5 Mn2 Se1 96.0(2) . . ?
C7 Mn2 Se1 174.2(5) . 5_556 ?
C6 Mn2 Se1 93.0(5) . 5_556 ?
C5 Mn2 Se1 93.2(2) 6 5_556 ?
C5 Mn2 Se1 93.2(2) . 5_556 ?
Se1 Mn2 Se1 78.55(7) . 5_556 ?
C7 Mn2 Mn1 119.5(3) . 5_556 ?
C6 Mn2 Mn1 117.8(3) . 5_556 ?
C5 Mn2 Mn1 50.0(2) 6 5_556 ?
C5 Mn2 Mn1 141.9(2) . 5_556 ?
Se1 Mn2 Mn1 57.54(4) . 5_556 ?
Se1 Mn2 Mn1 57.35(4) 5_556 5_556 ?
C7 Mn2 Mn1 119.5(3) . . ?
C6 Mn2 Mn1 117.8(3) . . ?
C5 Mn2 Mn1 141.9(2) 6 . ?
C5 Mn2 Mn1 50.0(2) . . ?
Se1 Mn2 Mn1 57.54(4) . . ?
Se1 Mn2 Mn1 57.35(4) 5_556 . ?
Mn1 Mn2 Mn1 91.93(7) 5_556 . ?
C2 Cr1 C3 91.3(2) . 6 ?
C2 Cr1 C3 91.3(2) . . ?
C3 Cr1 C3 92.2(3) 6 . ?
C2 Cr1 C1 90.8(3) . 6 ?
C3 Cr1 C1 177.1(2) 6 6 ?
C3 Cr1 C1 89.9(2) . 6 ?
C2 Cr1 C1 90.8(3) . . ?
C3 Cr1 C1 89.9(2) 6 . ?
C3 Cr1 C1 177.1(2) . . ?
C1 Cr1 C1 88.1(3) 6 . ?
C2 Cr1 Se1 179.7(3) . . ?
C3 Cr1 Se1 88.52(16) 6 . ?
C3 Cr1 Se1 88.52(16) . . ?
C1 Cr1 Se1 89.45(18) 6 . ?
C1 Cr1 Se1 89.45(18) . . ?
C6 O6 C6 180.000(5) . 5_557 ?
O1 C1 Cr1 176.3(6) . . ?
O2 C2 Cr1 179.6(8) . . ?
O3 C3 Cr1 178.8(5) . . ?
O4 C4 Mn1 178.5(5) . . ?
O5 C5 Mn1 152.8(8) . . ?
O5 C5 Mn2 127.7(8) . . ?
Mn1 C5 Mn2 79.4(3) . . ?
O6 C6 Mn2 170.3(13) . . ?
O7 C7 Mn2 178.2(15) . . ?
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
Se1 Mn2 2.389(2) . ?
Se1 Mn2 2.408(2) 5_556 ?
Se1 Mn1 2.4479(10) 5_556 ?
Se1 Mn1 2.4479(10) . ?
Se1 Cr1 2.5407(13) . ?
Mn1 C4 1.822(7) . ?
Mn1 C4 1.822(7) 2_556 ?
Mn1 C5 2.082(8) . ?
Mn1 C5 2.082(8) 2_556 ?
Mn1 Se1 2.4479(10) 5_556 ?
Mn1 Mn2 2.6709(17) 5_556 ?
Mn1 Mn2 2.6709(17) . ?
Mn2 C7 1.77(2) . ?
Mn2 C6 1.811(17) . ?
Mn2 C5 2.098(7) 6 ?
Mn2 C5 2.098(7) . ?
Mn2 Se1 2.408(2) 5_556 ?
Mn2 Mn1 2.6709(17) 5_556 ?
Cr1 C2 1.843(9) . ?
Cr1 C3 1.909(6) 6 ?
Cr1 C3 1.909(6) . ?
Cr1 C1 1.902(6) 6 ?
Cr1 C1 1.902(6) . ?
O1 C1 1.124(7) . ?
O2 C2 1.172(10) . ?
O3 C3 1.140(6) . ?
O4 C4 1.138(7) . ?
O5 C5 1.043(7) . ?
O6 C6 1.294(17) . ?
O6 C6 1.294(17) 5_557 ?
O7 C7 1.18(2) . ?
