#------------------------------------------------------------------------------
#$Date: 2019-11-28 12:05:42 +0100 (jue 28 de nov de 2019) $
#$Revision: 243849 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/23/7702398.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_7702398
loop_
_publ_author_name
'Connolly, Julie'
'Genge, Anthony R. J.'
'Levason, William'
'Orchard, Simon D.'
'Pope, Simon J. A.'
'Reid, Gillian'
_publ_contact_author
;
    Dr G. Reid
    Department of Chemistry
    University of Southampton
    Highfield
    Southampton SO17 1BJ
    ;
_publ_contact_letter This is the CIF file for [Mn(CO)3{MeS(CH2)2S(CH2)2SMe}]CF3SO3. 
_publ_contact_author_phone           ;
;
_publ_section_title
;
 Cationic manganese(I) tricarbonyl complexes with group 15 and 16 donor
 ligands: synthesis, multinuclear NMR spectroscopy and crystal structures
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2343
_journal_paper_doi               10.1039/a902820j
_journal_year                    1999
_chemical_compound_source        'CH2Cl2/pet ether'
_chemical_formula_structural     '[Mn(CO)3{MeS(CH2)2S(CH2)2SMe}]CF3SO3'
_chemical_formula_sum            'C10 H14 F3 Mn O6 S4'
_chemical_formula_weight         470.39
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Tue Mar 16 16:07:38 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                99.04(9)
_cell_angle_beta                 90.2(1)
_cell_angle_gamma                97.3(1)
_cell_formula_units_Z            2
_cell_length_a                   11.72(1)
_cell_length_b                   12.75(2)
_cell_length_c                   5.950(6)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    150.0(1)
_cell_volume                     870.7(18)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measurement_device       AFC7S
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.01867
_diffrn_orient_matrix_UB_12      0.06897
_diffrn_orient_matrix_UB_13      -0.04181
_diffrn_orient_matrix_UB_21      0.03857
_diffrn_orient_matrix_UB_22      -0.01599
_diffrn_orient_matrix_UB_23      -0.14880
_diffrn_orient_matrix_UB_31      -0.07457
_diffrn_orient_matrix_UB_32      -0.03744
_diffrn_orient_matrix_UB_33      -0.07133
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  2.47
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3225
_diffrn_standards_decay_%        -1.27
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.241
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   Walker&Stuart_DIFABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_meas      ?
_exptl_crystal_description       column
_exptl_crystal_F_000             476.00
_exptl_crystal_size_max          0.900
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.92
_refine_diff_density_min         -1.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   5.644
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2225
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0705
_refine_ls_shift/esd_max         0.0040
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0991
_reflns_number_observed          2225
_reflns_number_total             3056
_reflns_observed_criterion       2.00
_cod_data_source_file            902820j.txt
_cod_data_source_block           jcmns3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        871(1)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C10 H14 F3 Mn O6 S4 '
_cod_database_code               7702398
_cell_measurement_2theta_min     38.9
_cell_measurement_2theta_max     44.8
_diffrn_reflns_2theta_max        25.15
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
Mn(1) 0.1805(1) 0.1842(1) 0.3076(2) 0.0289(4) Uij
S(1) 0.0779(2) 0.2775(2) 0.5953(4) 0.0330(7) Uij
S(2) 0.2267(2) 0.3438(2) 0.1681(4) 0.0311(7) Uij
S(3) 0.3448(2) 0.2433(2) 0.5587(4) 0.0332(7) Uij
S(4) -0.2905(2) 0.3481(2) 0.0122(4) 0.0357(7) Uij
F(1) -0.4345(5) 0.1690(5) -0.0164(9) 0.048(2) Uij
F(2) -0.2726(6) 0.1516(5) -0.177(1) 0.059(2) Uij
F(3) -0.2797(6) 0.1743(5) 0.187(1) 0.061(2) Uij
O(1) -0.0292(7) 0.1153(6) 0.003(1) 0.046(2) Uij
O(2) 0.1307(7) -0.0102(5) 0.519(1) 0.047(2) Uij
O(3) 0.3112(6) 0.0702(5) -0.053(1) 0.042(2) Uij
O(4) -0.3474(7) 0.3620(6) -0.193(1) 0.052(2) Uij
O(5) -0.3430(7) 0.3893(6) 0.221(1) 0.054(2) Uij
O(6) -0.1638(5) 0.3708(5) 0.014(1) 0.036(2) Uij
C(1) 0.0529(9) 0.1442(7) 0.122(2) 0.031(3) Uij
C(2) 0.1501(8) 0.0652(8) 0.435(2) 0.030(3) Uij
C(3) 0.2624(9) 0.1161(7) 0.088(2) 0.033(3) Uij
C(4) -0.0686(9) 0.2791(7) 0.500(2) 0.037(3) Uij
C(5) 0.1383(9) 0.4150(8) 0.596(2) 0.039(3) Uij
C(6) 0.1603(9) 0.4419(7) 0.360(2) 0.038(3) Uij
C(7) 0.3819(8) 0.3799(7) 0.237(2) 0.031(3) Uij
C(8) 0.4128(9) 0.3667(8) 0.477(2) 0.036(3) Uij
C(9) 0.4515(9) 0.1551(8) 0.484(2) 0.038(3) Uij
C(10) -0.3185(10) 0.2045(8) 0.003(2) 0.042(3) Uij
H(1) -0.1061 0.3285 0.6020 0.0405 Uiso
H(2) -0.0698 0.3001 0.3516 0.0405 Uiso
H(3) -0.1119 0.2096 0.4895 0.0405 Uiso
H(4) 0.0899 0.4623 0.6754 0.0442 Uiso
H(5) 0.2123 0.4284 0.6802 0.0442 Uiso
H(6) 0.2083 0.5098 0.3699 0.0442 Uiso
H(7) 0.0876 0.4499 0.2930 0.0442 Uiso
H(8) 0.4249 0.3344 0.1332 0.0316 Uiso
H(9) 0.4055 0.4523 0.2152 0.0316 Uiso
H(10) 0.3893 0.4263 0.5792 0.0416 Uiso
H(11) 0.4945 0.3703 0.4936 0.0416 Uiso
H(12) 0.4253 0.0851 0.5187 0.0413 Uiso
H(13) 0.4675 0.1489 0.3267 0.0413 Uiso
H(14) 0.5217 0.1814 0.5699 0.0413 Uiso
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 20 0.003 0.002 'International Tables'
H 0 28 0.000 0.000 'International Tables'
F 0 6 0.017 0.010 'International Tables'
O 0 12 0.011 0.006 'International Tables'
S 0 8 0.125 0.123 'International Tables'
Mn 0 2 0.337 0.728 'International Tables'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 4 -1
-2 3 1
-4 0 -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
S(1) Mn(1) S(2) 88.16(10) yes
S(1) Mn(1) S(3) 85.2(1) yes
S(1) Mn(1) C(1) 92.7(3) yes
S(1) Mn(1) C(2) 89.8(3) yes
S(1) Mn(1) C(3) 178.3(3) yes
S(2) Mn(1) S(3) 85.73(10) yes
S(2) Mn(1) C(1) 93.1(3) yes
S(2) Mn(1) C(2) 175.7(3) yes
S(2) Mn(1) C(3) 90.5(3) yes
S(3) Mn(1) C(1) 177.6(3) yes
S(3) Mn(1) C(2) 90.4(3) yes
S(3) Mn(1) C(3) 93.6(3) yes
C(1) Mn(1) C(2) 90.7(4) yes
C(1) Mn(1) C(3) 88.5(4) yes
C(2) Mn(1) C(3) 91.5(4) yes
Mn(1) S(1) C(4) 110.4(3) yes
Mn(1) S(1) C(5) 102.5(3) yes
C(4) S(1) C(5) 101.4(5) yes
Mn(1) S(2) C(6) 105.0(3) yes
Mn(1) S(2) C(7) 103.7(3) yes
C(6) S(2) C(7) 103.6(5) yes
Mn(1) S(3) C(8) 106.3(3) yes
Mn(1) S(3) C(9) 108.5(3) yes
C(8) S(3) C(9) 101.8(5) yes
O(4) S(4) O(5) 115.5(5) yes
O(4) S(4) O(6) 115.0(4) yes
O(4) S(4) C(10) 101.8(4) yes
O(5) S(4) O(6) 114.8(4) yes
O(5) S(4) C(10) 103.0(5) yes
O(6) S(4) C(10) 104.2(5) yes
Mn(1) C(1) O(1) 178.1(8) yes
Mn(1) C(2) O(2) 179.2(8) yes
Mn(1) C(3) O(3) 177.6(9) yes
S(1) C(5) C(6) 113.4(7) yes
S(2) C(6) C(5) 115.3(7) yes
S(2) C(7) C(8) 112.8(7) yes
S(3) C(8) C(7) 113.7(7) yes
S(4) C(10) F(1) 111.5(7) yes
S(4) C(10) F(2) 112.0(7) yes
S(4) C(10) F(3) 112.1(7) yes
F(1) C(10) F(2) 105.4(8) yes
F(1) C(10) F(3) 107.1(8) yes
F(2) C(10) F(3) 108.4(9) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mn(1) S(1) 2.352(3) yes
Mn(1) S(2) 2.320(3) yes
Mn(1) S(3) 2.402(4) yes
Mn(1) C(1) 1.82(1) yes
Mn(1) C(2) 1.797(10) yes
Mn(1) C(3) 1.804(10) yes
S(1) C(4) 1.81(1) yes
S(1) C(5) 1.81(1) yes
S(2) C(6) 1.810(10) yes
S(2) C(7) 1.848(10) yes
S(3) C(8) 1.809(10) yes
S(3) C(9) 1.80(1) yes
S(4) O(4) 1.435(7) yes
S(4) O(5) 1.444(7) yes
S(4) O(6) 1.476(7) yes
S(4) C(10) 1.81(1) yes
F(1) C(10) 1.38(1) yes
F(2) C(10) 1.33(1) yes
F(3) C(10) 1.32(1) yes
O(1) C(1) 1.18(1) yes
O(2) C(2) 1.15(1) yes
O(3) C(3) 1.14(1) yes
C(5) C(6) 1.51(1) yes
C(7) C(8) 1.51(1) yes
