#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:46:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179863 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/59/7015947.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_7015947
loop_
_publ_author_name
'Benjamin, Sophie L.'
'Levason, William'
'Reid, Gillian'
'Rogers, Michael C.'
_publ_section_title
;
 Hybrid dibismuthines and distibines as ligands towards transition
 metal carbonyls.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6565
_journal_page_last               6574
_journal_paper_doi               10.1039/c1dt10447k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C21 H24 Mn O3 S Sb2 1+, C F3 O3 S 1-'
_chemical_formula_structural     '((C18 H24 S Sb2) Mn (C O)3) (C F3 S O3)'
_chemical_formula_sum            'C22 H24 F3 Mn O6 S2 Sb2'
_chemical_formula_weight         803.97
_chemical_name_systematic
;
tricarbonyl(bis[(2-dimethylstibino)benzyl]sulfide)manganese(I)
trifluoromethanesulfonate
;
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-11-19
_audit_creation_method           'SHELXL-97 + hand edit'
_audit_update_record             '2010-12-14 re-ordered atom list'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.534(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.7926(10)
_cell_length_b                   14.589(2)
_cell_length_c                   11.1433(10)
_cell_measurement_reflns_used    3146
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1370.3(3)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-99 (Beurskens, 1999)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean '4096x4096pixels / 62x62mm'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type
'Bruker-Nonius APEX II CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14910
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.619
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0173P)²+2.0054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0589
_reflns_number_gt                3030
_reflns_number_total             3233
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c1dt10447k.txt
_cod_data_source_block           10slb096x
_cod_original_sg_symbol_H-M      'P 2(1)/m'
_cod_database_code               7015947
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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
Mn1 Mn 0.83571(6) 0.2500 0.83382(4) 0.01936(11) Uani 1 2 d S . .
Sb1 Sb 0.78636(2) 0.120612(11) 0.670520(14) 0.02549(7) Uani 1 1 d . . .
S1 S 0.56547(10) 0.2500 0.83018(8) 0.02696(19) Uani 1 2 d S . .
S2 S 0.09710(12) 0.2500 0.46660(8) 0.0305(2) Uani 1 2 d S . .
F1 F 0.0630(3) 0.2500 0.2249(2) 0.0388(5) Uani 1 2 d S . .
F2 F -0.1189(2) 0.17640(13) 0.27852(15) 0.0438(4) Uani 1 1 d . . .
O1 O 0.8967(3) 0.10308(14) 1.02526(17) 0.0366(5) Uani 1 1 d . . .
O2 O 1.1758(3) 0.2500 0.8527(3) 0.0393(7) Uani 1 2 d S . .
O3 O -0.0181(4) 0.2500 0.5368(2) 0.0362(6) Uani 1 2 d S . .
O4 O 0.1856(3) 0.16625(16) 0.47522(19) 0.0464(5) Uani 1 1 d . . .
C1 C 0.6519(4) 0.1246(2) 0.4789(3) 0.0444(8) Uani 1 1 d . . .
H1A H 0.5568 0.1621 0.4698 0.067 Uiso 1 1 calc R . .
H1B H 0.6206 0.0622 0.4495 0.067 Uiso 1 1 calc R . .
H1C H 0.7164 0.1513 0.4291 0.067 Uiso 1 1 calc R . .
C2 C 0.9814(4) 0.0376(2) 0.6672(3) 0.0417(7) Uani 1 1 d . . .
H2A H 1.0551 0.0729 0.6339 0.062 Uiso 1 1 calc R . .
H2B H 0.9438 -0.0159 0.6138 0.062 Uiso 1 1 calc R . .
H2C H 1.0358 0.0172 0.7524 0.062 Uiso 1 1 calc R . .
C3 C 0.6489(3) 0.0284(2) 0.7454(2) 0.0336(6) Uani 1 1 d . . .
C4 C 0.6998(4) -0.0599(2) 0.7802(3) 0.0456(8) Uani 1 1 d . . .
H4 H 0.7920 -0.0829 0.7621 0.055 Uiso 1 1 calc R . .
C5 C 0.6169(6) -0.1153(2) 0.8416(4) 0.0610(11) Uani 1 1 d . . .
H5 H 0.6525 -0.1759 0.8655 0.073 Uiso 1 1 calc R . .
C6 C 0.4825(5) -0.0820(3) 0.8677(3) 0.0626(11) Uani 1 1 d . . .
H6 H 0.4253 -0.1200 0.9090 0.075 Uiso 1 1 calc R . .
C7 C 0.4314(4) 0.0059(3) 0.8341(3) 0.0503(9) Uani 1 1 d . . .
H7 H 0.3393 0.0284 0.8529 0.060 Uiso 1 1 calc R . .
C8 C 0.5131(3) 0.0625(2) 0.7729(2) 0.0370(7) Uani 1 1 d . . .
C9 C 0.4515(3) 0.1566(2) 0.7337(3) 0.0376(7) Uani 1 1 d . . .
H9A H 0.3402 0.1603 0.7365 0.045 Uiso 1 1 calc R . .
H9B H 0.4514 0.1663 0.6457 0.045 Uiso 1 1 calc R . .
C10 C 0.8706(3) 0.15979(18) 0.9516(2) 0.0253(5) Uani 1 1 d . . .
C11 C 1.0416(4) 0.2500 0.8414(3) 0.0261(7) Uani 1 2 d S . .
C12 C -0.0265(5) 0.2500 0.3040(3) 0.0295(8) Uani 1 2 d S . .
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'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 '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
C11 Mn1 C10 90.32(11) . 4_565 ?
C11 Mn1 C10 90.32(11) . . ?
C10 Mn1 C10 92.52(15) 4_565 . ?
C11 Mn1 S1 178.36(11) . . ?
C10 Mn1 S1 88.54(8) 4_565 . ?
C10 Mn1 S1 88.54(8) . . ?
C11 Mn1 Sb1 89.88(8) . . ?
C10 Mn1 Sb1 179.01(8) 4_565 . ?
C10 Mn1 Sb1 86.52(8) . . ?
S1 Mn1 Sb1 91.23(2) . . ?
C11 Mn1 Sb1 89.88(8) . 4_565 ?
C10 Mn1 Sb1 86.52(8) 4_565 4_565 ?
C10 Mn1 Sb1 179.01(8) . 4_565 ?
S1 Mn1 Sb1 91.23(2) . 4_565 ?
Sb1 Mn1 Sb1 94.45(2) . 4_565 ?
C2 Sb1 C1 102.74(13) . . ?
C2 Sb1 C3 101.48(12) . . ?
C1 Sb1 C3 101.25(11) . . ?
C2 Sb1 Mn1 117.38(9) . . ?
C1 Sb1 Mn1 128.61(10) . . ?
C3 Sb1 Mn1 100.75(7) . . ?
C9 S1 C9 95.2(2) . 4_565 ?
C9 S1 Mn1 112.72(10) . . ?
C9 S1 Mn1 112.72(10) 4_565 . ?
O4 S2 O4 116.4(2) 4_565 . ?
O4 S2 O3 114.43(11) 4_565 . ?
O4 S2 O3 114.43(11) . . ?
O4 S2 C12 102.95(11) 4_565 . ?
O4 S2 C12 102.95(11) . . ?
O3 S2 C12 103.06(18) . . ?
Sb1 C1 H1A 109.5 . . ?
Sb1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Sb1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Sb1 C2 H2A 109.5 . . ?
Sb1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Sb1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C8 119.7(3) . . ?
C4 C3 Sb1 121.6(2) . . ?
C8 C3 Sb1 118.3(2) . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C7 C6 C5 120.2(3) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 120.8(4) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C3 119.1(3) . . ?
C7 C8 C9 119.5(3) . . ?
C3 C8 C9 121.4(3) . . ?
C8 C9 S1 114.60(19) . . ?
C8 C9 H9A 108.6 . . ?
S1 C9 H9A 108.6 . . ?
C8 C9 H9B 108.6 . . ?
S1 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
O1 C10 Mn1 178.1(2) . . ?
O2 C11 Mn1 176.6(3) . . ?
F2 C12 F2 108.0(3) . 4_565 ?
F2 C12 F1 107.4(2) . . ?
F2 C12 F1 107.4(2) 4_565 . ?
F2 C12 S2 111.51(19) . . ?
F2 C12 S2 111.51(19) 4_565 . ?
F1 C12 S2 110.9(3) . . ?
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 C11 1.788(4) . ?
Mn1 C10 1.822(3) 4_565 ?
Mn1 C10 1.822(3) . ?
Mn1 S1 2.3649(11) . ?
Mn1 Sb1 2.5716(4) . ?
Mn1 Sb1 2.5716(4) 4_565 ?
Sb1 C2 2.108(3) . ?
Sb1 C1 2.127(3) . ?
Sb1 C3 2.131(3) . ?
S1 C9 1.844(3) . ?
S1 C9 1.844(3) 4_565 ?
S2 O4 1.437(2) 4_565 ?
S2 O4 1.437(2) . ?
S2 O3 1.445(3) . ?
S2 C12 1.829(4) . ?
F1 C12 1.337(4) . ?
F2 C12 1.327(3) . ?
O1 C10 1.142(3) . ?
O2 C11 1.151(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.383(4) . ?
C3 C8 1.405(4) . ?
C4 C5 1.391(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.376(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.394(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.495(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C12 F2 1.327(3) 4_565 ?
