#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/30/8103066.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_8103066
loop_
_publ_author_name
'Ernst Horn'
'Hokura Horikawa'
'Akio Urushiyama'
'Keiko Miyamoto'
_publ_section_title
;
 Crystal structure of bis[(tetracarbonyl)(μ-arsenodiphenyl)manganese(I)],
 Mn2(CO)8(AsPh3)2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              37
_journal_volume                  226
_journal_year                    2011
_chemical_formula_moiety         'C32 H20 As2 Mn2 O8 '
_chemical_formula_sum            'C32 H20 As2 Mn2 O8'
_chemical_formula_weight         792.22
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.995(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1457(8)
_cell_length_b                   16.549(1)
_cell_length_c                   15.910(1)
_cell_measurement_reflns_used    6025
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      55.459
_cell_measurement_theta_min      4.575
_cell_volume                     3128.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT, SADABS'
_computing_molecular_graphics    ORTEP-II
_computing_publication_material  teXsan
_computing_structure_refinement  'texsan; SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'teXan; SHELXS-97 (Sheldrick, 1990)'
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18526
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_exptl_absorpt_coefficient_mu    2.957
_exptl_absorpt_correction_type   'empirical (SADABS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.129
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4135
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.0054
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0284
_reflns_number_gt                4135
_reflns_number_total             5510
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            1267-3166.cff
_cod_data_source_block           A_TEXRAY.INF_file_is_not_p
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C32 H20 As2 Mn2 O8 '
_cod_database_code               8103066
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+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_calc_flag
As(1 As 0.06117(3) 0.24805(2) 0.22039(2) 0.03403(10) Uani 1.00 d
As(2 As 0.20665(3) 0.24622(2) 0.08081(2) 0.0350(1) Uani 1.00 d
Mn(1 Mn 0.03730(5) 0.32770(4) 0.08664(4) 0.0397(2) Uani 1.00 d
Mn(2 Mn 0.23652(5) 0.17255(4) 0.21947(4) 0.0385(2) Uani 1.00 d
O(1 O 0.1642(3) 0.4527(2) 0.2020(2) 0.078(1) Uani 1.00 d
O(2 O -0.1729(3) 0.4067(3) 0.1092(3) 0.089(1) Uani 1.00 d
O(3 O 0.0436(4) 0.4206(3) -0.0715(3) 0.097(2) Uani 1.00 d
O(4 O -0.0789(3) 0.1902(3) -0.0145(2) 0.082(1) Uani 1.00 d
O(5 O 0.0874(4) 0.0336(2) 0.1565(3) 0.093(2) Uani 1.00 d
O(6 O 0.4397(3) 0.0878(2) 0.1893(3) 0.090(1) Uani 1.00 d
O(7 O 0.2552(3) 0.1097(3) 0.3960(2) 0.083(1) Uani 1.00 d
O(8 O 0.3822(3) 0.3144(3) 0.2799(2) 0.082(1) Uani 1.00 d
C(1 C 0.1187(4) 0.4048(3) 0.1574(3) 0.051(1) Uani 1.00 d
C(2 C -0.0929(4) 0.3760(3) 0.1006(3) 0.058(1) Uani 1.00 d
C(3 C 0.0425(4) 0.3847(3) -0.0108(3) 0.063(2) Uani 1.00 d
C(4 C -0.0355(3) 0.2429(3) 0.0249(3) 0.052(1) Uani 1.00 d
C(5 C 0.1430(4) 0.0872(3) 0.1777(3) 0.054(1) Uani 1.00 d
C(6 C 0.3609(4) 0.1195(3) 0.2005(3) 0.057(1) Uani 1.00 d
C(7 C 0.2479(4) 0.1337(3) 0.3282(3) 0.054(1) Uani 1.00 d
C(8 C 0.3252(3) 0.2610(3) 0.2574(3) 0.051(1) Uani 1.00 d
C(9 C -0.0700(3) 0.1831(2) 0.2343(2) 0.037(1) Uani 1.00 d
C(10 C -0.1705(3) 0.1841(3) 0.1770(3) 0.050(1) Uani 1.00 d
C(11 C -0.2628(4) 0.1408(3) 0.1925(3) 0.059(1) Uani 1.00 d
C(12 C -0.2521(4) 0.0965(3) 0.2668(3) 0.056(1) Uani 1.00 d
C(13 C -0.1525(4) 0.0952(3) 0.3252(3) 0.060(1) Uani 1.00 d
C(14 C -0.0606(4) 0.1383(3) 0.3096(3) 0.053(1) Uani 1.00 d
C(15 C 0.0655(3) 0.3171(2) 0.3215(2) 0.038(1) Uani 1.00 d
C(16 C -0.0335(4) 0.3545(3) 0.3313(3) 0.055(1) Uani 1.00 d
C(17 C -0.0323(4) 0.4041(3) 0.4016(3) 0.071(2) Uani 1.00 d
C(18 C 0.0664(5) 0.4170(3) 0.4605(3) 0.071(2) Uani 1.00 d
C(19 C 0.1634(4) 0.3811(3) 0.4505(3) 0.065(2) Uani 1.00 d
C(20 C 0.1621(4) 0.3302(3) 0.3807(3) 0.054(1) Uani 1.00 d
C(21 C 0.1882(3) 0.1820(3) -0.0253(2) 0.041(1) Uani 1.00 d
C(22 C 0.1788(4) 0.2234(3) -0.1021(3) 0.057(1) Uani 1.00 d
C(23 C 0.1591(4) 0.1804(4) -0.1789(3) 0.068(2) Uani 1.00 d
C(24 C 0.1493(4) 0.0980(4) -0.1790(3) 0.070(2) Uani 1.00 d
C(25 C 0.1613(5) 0.0576(3) -0.1033(4) 0.069(2) Uani 1.00 d
C(26 C 0.1808(4) 0.0992(3) -0.0254(3) 0.054(1) Uani 1.00 d
C(27 C 0.3411(3) 0.3069(2) 0.0682(2) 0.040(1) Uani 1.00 d
C(28 C 0.3478(4) 0.3897(3) 0.0765(3) 0.055(1) Uani 1.00 d
C(29 C 0.4478(5) 0.4291(3) 0.0733(4) 0.071(2) Uani 1.00 d
C(30 C 0.5389(4) 0.3865(3) 0.0608(3) 0.067(2) Uani 1.00 d
C(31 C 0.5324(4) 0.3048(3) 0.0504(3) 0.067(2) Uani 1.00 d
C(32 C 0.4331(4) 0.2638(3) 0.0540(3) 0.055(1) Uani 1.00 d
H(1 H -0.1789 0.2189 0.1186 0.0601 Uiso 1.00 calc
H(2 H -0.3418 0.1420 0.1464 0.0702 Uiso 1.00 calc
H(3 H -0.3231 0.0625 0.2792 0.0676 Uiso 1.00 calc
H(4 H -0.1450 0.0607 0.3836 0.0719 Uiso 1.00 calc
H(5 H 0.0184 0.1372 0.3560 0.0640 Uiso 1.00 calc
H(6 H -0.1107 0.3449 0.2847 0.0658 Uiso 1.00 calc
H(7 H -0.1092 0.4327 0.4103 0.0845 Uiso 1.00 calc
H(8 H 0.0668 0.4560 0.5151 0.0845 Uiso 1.00 calc
H(9 H 0.2409 0.3921 0.4965 0.0782 Uiso 1.00 calc
H(10 H 0.2388 0.3007 0.3734 0.0651 Uiso 1.00 calc
H(11 H 0.1869 0.2884 -0.1024 0.0670 Uiso 1.00 calc
H(12 H 0.1511 0.2124 -0.2391 0.0814 Uiso 1.00 calc
H(13 H 0.1326 0.0653 -0.2389 0.0840 Uiso 1.00 calc
H(14 H 0.1558 -0.0075 -0.1035 0.0823 Uiso 1.00 calc
H(15 H 0.1900 0.0666 0.0344 0.0646 Uiso 1.00 calc
H(16 H 0.2751 0.4238 0.0853 0.0660 Uiso 1.00 calc
H(17 H 0.4536 0.4939 0.0810 0.0838 Uiso 1.00 calc
H(18 H 0.6166 0.4174 0.0589 0.0803 Uiso 1.00 calc
H(19 H 0.6045 0.2716 0.0394 0.0805 Uiso 1.00 calc
H(20 H 0.4282 0.1989 0.0457 0.0653 Uiso 1.00 calc
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) 
;
H H 0.000 0.000
;
International Tables for Crystallography 
(1992, Vol. C, Table 6.1.1.2) 
;
As As 0.050 2.006
;
International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) 
;
Mn Mn 0.337 0.728
;
International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) 
;
O O 0.011 0.006
;
International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) 
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Mn(1) As(1) Mn(2) 102.23(2) yes
Mn(1) As(1) C(9) 115.8(1) yes
Mn(1) As(1) C(15) 111.9(1) yes
Mn(2) As(1) C(9) 116.3(1) yes
Mn(2) As(1) C(15) 115.0(1) yes
C(9) As(1) C(15) 96.3(2) yes
Mn(1) As(2) Mn(2) 101.73(2) yes
Mn(1) As(2) C(21) 112.2(1) yes
Mn(1) As(2) C(27) 116.1(1) yes
Mn(2) As(2) C(21) 117.9(1) yes
Mn(2) As(2) C(27) 111.8(1) yes
C(21) As(2) C(27) 97.9(2) yes
As(1) Mn(1) As(2) 77.99(2) yes
As(1) Mn(1) C(1) 83.8(1) yes
As(1) Mn(1) C(2) 94.5(1) yes
As(1) Mn(1) C(3) 171.4(2) yes
As(1) Mn(1) C(4) 90.6(1) yes
As(2) Mn(1) C(1) 93.2(1) yes
As(2) Mn(1) C(2) 171.7(2) yes
As(2) Mn(1) C(3) 94.3(2) yes
As(2) Mn(1) C(4) 82.8(1) yes
C(1) Mn(1) C(2) 89.5(2) yes
C(1) Mn(1) C(3) 93.0(2) yes
C(1) Mn(1) C(4) 173.7(2) yes
C(2) Mn(1) C(3) 93.5(2) yes
C(2) Mn(1) C(4) 93.8(2) yes
C(3) Mn(1) C(4) 92.2(2) yes
As(1) Mn(2) As(2) 77.87(2) yes
As(1) Mn(2) C(5) 85.5(1) yes
As(1) Mn(2) C(6) 171.0(2) yes
As(1) Mn(2) C(7) 93.9(1) yes
As(1) Mn(2) C(8) 92.4(1) yes
As(2) Mn(2) C(5) 95.2(1) yes
As(2) Mn(2) C(6) 93.6(1) yes
As(2) Mn(2) C(7) 170.2(1) yes
As(2) Mn(2) C(8) 82.4(1) yes
C(5) Mn(2) C(6) 92.4(2) yes
C(5) Mn(2) C(7) 89.5(2) yes
C(5) Mn(2) C(8) 177.2(2) yes
C(6) Mn(2) C(7) 94.8(2) yes
C(6) Mn(2) C(8) 89.3(2) yes
C(7) Mn(2) C(8) 92.6(2) yes
Mn(1) C(1) O(1) 176.8(4) yes
Mn(1) C(2) O(2) 179.2(5) yes
Mn(1) C(3) O(3) 178.7(5) yes
Mn(1) C(4) O(4) 178.5(4) yes
Mn(2) C(5) O(5) 176.3(5) yes
Mn(2) C(6) O(6) 178.6(5) yes
Mn(2) C(7) O(7) 179.8(5) yes
Mn(2) C(8) O(8) 178.1(4) yes
As(1) C(9) C(10) 123.4(3) yes
As(1) C(9) C(14) 117.5(3) yes
C(10) C(9) C(14) 118.9(4) yes
C(9) C(10) C(11) 121.1(4) yes
C(10) C(11) C(12) 119.4(4) yes
C(11) C(12) C(13) 120.4(4) yes
C(12) C(13) C(14) 120.2(4) yes
C(9) C(14) C(13) 120.0(4) yes
As(1) C(15) C(16) 118.4(3) yes
As(1) C(15) C(20) 122.1(3) yes
C(16) C(15) C(20) 119.5(4) yes
C(15) C(16) C(17) 119.4(4) yes
C(16) C(17) C(18) 120.2(4) yes
C(17) C(18) C(19) 120.5(4) yes
C(18) C(19) C(20) 119.5(4) yes
C(15) C(20) C(19) 120.9(4) yes
As(2) C(21) C(22) 117.6(3) yes
C(22) C(21) C(26) 119.9(4) yes
C(21) C(22) C(23) 119.3(5) yes
C(22) C(23) C(24) 120.6(5) yes
C(23) C(24) C(25) 119.8(5) yes
C(24) C(25) C(26) 120.7(5) yes
C(21) C(26) C(25) 119.6(5) yes
As(2) C(27) C(28) 122.2(3) yes
As(2) C(27) C(32) 118.0(3) yes
C(28) C(27) C(32) 119.7(4) yes
C(27) C(28) C(29) 119.9(4) yes
C(28) C(29) C(30) 120.4(5) yes
C(29) C(30) C(31) 120.2(4) yes
C(30) C(31) C(32) 120.5(5) yes
C(27) C(32) C(31) 119.3(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
As(1) Mn(1) 2.4686(7) yes
As(1) Mn(2) 2.4718(7) yes
As(1) C(9) 1.972(4) yes
As(1) C(15) 1.965(4) yes
As(2) Mn(1) 2.4773(7) yes
As(2) Mn(2) 2.4804(7) yes
As(2) C(21) 1.968(4) yes
As(2) C(27) 1.963(4) yes
Mn(1) C(1) 1.846(5) yes
Mn(1) C(2) 1.827(5) yes
Mn(1) C(3) 1.827(5) yes
Mn(1) C(4) 1.831(5) yes
Mn(2) C(5) 1.847(5) yes
Mn(2) C(6) 1.825(5) yes
Mn(2) C(7) 1.823(5) yes
Mn(2) C(8) 1.843(5) yes
O(1) C(1) 1.130(5) yes
O(2) C(2) 1.130(5) yes
O(3) C(3) 1.136(5) yes
O(4) C(4) 1.138(5) yes
O(5) C(5) 1.124(5) yes
O(6) C(6) 1.138(5) yes
O(7) C(7) 1.137(5) yes
O(8) C(8) 1.134(5) yes
C(9) C(10) 1.363(5) yes
C(9) C(14) 1.394(6) yes
C(10) C(11) 1.395(6) yes
C(11) C(12) 1.373(7) yes
C(12) C(13) 1.364(7) yes
C(13) C(14) 1.390(6) yes
C(15) C(16) 1.390(5) yes
C(15) C(20) 1.361(5) yes
C(16) C(17) 1.384(6) yes
C(17) C(18) 1.377(7) yes
C(18) C(19) 1.357(7) yes
C(19) C(20) 1.393(6) yes
C(21) C(22) 1.385(6) yes
C(21) C(26) 1.373(6) yes
C(22) C(23) 1.391(6) yes
C(23) C(24) 1.368(8) yes
C(24) C(25) 1.359(8) yes
C(25) C(26) 1.395(6) yes
C(27) C(28) 1.377(6) yes
C(27) C(32) 1.384(6) yes
C(28) C(29) 1.389(6) yes
C(29) C(30) 1.361(7) yes
C(30) C(31) 1.362(7) yes
C(31) C(32) 1.395(6) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
O(1) C(6) 3.211(6) 2_555
O(1) O(6) 3.239(5) 2_555
O(1) C(7) 3.248(6) 2_555
O(1) O(7) 3.282(6) 2_555
O(1) C(5) 3.499(6) 2_555
O(1) O(3) 3.591(6) 3_565
O(2) O(7) 3.333(5) 4_454
O(2) O(3) 3.373(6) 3_565
O(2) C(30) 3.440(6) 1_455
O(3) C(2) 3.466(7) 3_565
O(3) O(7) 3.469(6) 4_454
O(4) O(8) 3.207(5) 4_454
O(4) C(20) 3.257(5) 4_454
O(4) C(19) 3.283(6) 4_454
O(5) C(25) 3.325(6) 3_555
O(7) C(2) 3.400(6) 4_555
O(7) C(3) 3.497(6) 4_555
O(8) C(23) 3.290(6) 4_555
O(8) C(24) 3.489(6) 4_555
C(18) C(18) 3.546(9) 3_566
