#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:31:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179332 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/29/4322935.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_4322935
loop_
_publ_author_name
'Stefan Zürcher'
'Volker Gramlich'
'Dieter von Arx'
'Antonio Togni'
_publ_section_title
;
 Charge-Transfer Salts of Octamethylferrocenyl Thioethers and [M(mnt)2]-
 Complexes (M = Ni, Co, Pt). Synthesis, Structure, and Physical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4015
_journal_page_last               4021
_journal_paper_doi               10.1021/ic9802045
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C34 H42 Fe N4 Pt S6'
_chemical_formula_weight         950.02
_chemical_name_common            '[Fe(C5Me4StBu)2][Pt(mnt)2]'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                78.17(2)
_cell_angle_beta                 78.47(3)
_cell_angle_gamma                77.38(3)
_cell_formula_units_Z            1
_cell_length_a                   9.591(4)
_cell_length_b                   9.681(3)
_cell_length_c                   11.252(2)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     984.6(6)
_computing_cell_refinement       'STOE DIF4'
_computing_data_collection       'PICKER STOE DIF4'
_computing_data_reduction        'STOE REDU4'
_computing_molecular_graphics    SHELXLTL-Plus
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'PICKER 4-circle Stoe upgrade'
_diffrn_measurement_method       ' ω 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0157
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1812
_diffrn_reflns_theta_max         20.04
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    4.263
_exptl_absorpt_correction_T_max  0.17360
_exptl_absorpt_correction_T_min  0.07638
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       cube
_exptl_crystal_F_000             474
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.6
_refine_diff_density_max         1.508
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.0057(41)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.071
_refine_ls_goodness_of_fit_obs   1.081
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         1812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_restrained_S_obs      1.081
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_obs          0.0386
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0919P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1008
_refine_ls_wR_factor_obs         0.1006
_reflns_number_observed          1778
_reflns_number_total             1812
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9802045_4.cif
_cod_data_source_block           '[Fe(C5Me4StBu)2][Pt(mnt)2]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0919P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0919P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        984.6(5)
_cod_database_code               4322935
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pt1 Pt 0.0000 0.0000 0.0000 0.0579(4) Uani 1 d S .
Fe1 Fe 0.0000 0.5000 0.5000 0.0409(4) Uani 1 d S .
S1 S 0.2123(2) 0.5236(2) 0.6945(2) 0.0586(6) Uani 1 d . .
S2 S 0.2365(2) -0.0779(2) 0.0167(2) 0.0693(6) Uani 1 d . .
S3 S 0.0521(2) -0.0158(2) -0.2014(2) 0.0686(6) Uani 1 d . .
N1 N 0.5917(11) -0.1901(12) -0.1681(8) 0.109(3) Uani 1 d . .
N2 N 0.3517(8) -0.0966(9) -0.4465(9) 0.090(2) Uani 1 d . .
C1 C 0.1199(7) 0.4156(7) 0.6407(6) 0.046(2) Uani 1 d . .
C2 C -0.0274(7) 0.3988(7) 0.6841(6) 0.048(2) Uani 1 d . .
C3 C -0.0604(8) 0.3092(7) 0.6102(6) 0.051(2) Uani 1 d . .
C4 C 0.0645(7) 0.2739(7) 0.5219(6) 0.052(2) Uani 1 d . .
C5 C 0.1779(7) 0.3382(7) 0.5410(6) 0.051(2) Uani 1 d . .
C6 C -0.1265(8) 0.4576(9) 0.7881(6) 0.065(2) Uani 1 d . .
H6A H -0.1184(8) 0.3892(9) 0.8625(6) 0.104(32) Uiso 1 d R .
H6B H -0.1014(8) 0.5453(9) 0.7969(6) 0.055(20) Uiso 1 d R .
H6C H -0.2242(8) 0.4764(9) 0.7723(6) 0.092(29) Uiso 1 d R .
C7 C -0.2016(9) 0.2619(10) 0.6247(8) 0.073(2) Uani 1 d . .
H7A H -0.1949(9) 0.1720(10) 0.6803(8) 0.130(40) Uiso 1 d R .
H7B H -0.2800(9) 0.3304(10) 0.6585(8) 0.117(39) Uiso 1 d R .
H7C H -0.2188(9) 0.2484(10) 0.5470(8) 0.182(64) Uiso 1 d R .
C8 C 0.0766(11) 0.1824(9) 0.4266(8) 0.075(2) Uani 1 d . .
H8A H 0.1072(11) 0.0835(9) 0.4608(8) 0.183(61) Uiso 1 d R .
H8B H -0.0157(11) 0.1942(9) 0.4012(8) 0.170(56) Uiso 1 d R .
H8C H 0.1465(11) 0.2104(9) 0.3567(8) 0.163(55) Uiso 1 d R .
C9 C 0.3278(8) 0.3256(10) 0.4705(8) 0.068(2) Uani 1 d . .
H9A H 0.3880(8) 0.2420(10) 0.5083(8) 0.110(34) Uiso 1 d R .
H9B H 0.3259(8) 0.3166(10) 0.3875(8) 0.086(27) Uiso 1 d R .
H9C H 0.3661(8) 0.4094(10) 0.4701(8) 0.065(22) Uiso 1 d R .
C10 C 0.2968(8) 0.4002(8) 0.8210(7) 0.063(2) Uani 1 d . .
C11 C 0.3955(11) 0.2735(11) 0.7732(9) 0.091(3) Uani 1 d . .
H11A H 0.4372(11) 0.2101(11) 0.8397(9) 0.093(28) Uiso 1 d R .
H11B H 0.3426(11) 0.2231(11) 0.7380(9) 0.123(38) Uiso 1 d R .
H11C H 0.4711(11) 0.3068(11) 0.7115(9) 0.136(43) Uiso 1 d R .
C12 C 0.1854(11) 0.3490(12) 0.9229(8) 0.087(3) Uani 1 d . .
H12A H 0.2351(11) 0.2858(12) 0.9851(8) 0.110(33) Uiso 1 d R .
H12B H 0.1216(11) 0.4269(12) 0.9578(8) 0.122(41) Uiso 1 d R .
H12C H 0.1302(11) 0.2970(12) 0.8916(8) 0.098(32) Uiso 1 d R .
C13 C 0.3825(15) 0.4906(13) 0.8621(11) 0.112(4) Uani 1 d . .
H13A H 0.4299(15) 0.4351(13) 0.9287(11) 0.092(28) Uiso 1 d R .
H13B H 0.4537(15) 0.5214(13) 0.7946(11) 0.099(34) Uiso 1 d R .
H13C H 0.3179(15) 0.5730(13) 0.8891(11) 0.096(35) Uiso 1 d R .
C14 C 0.4672(11) -0.1461(9) -0.1527(8) 0.074(2) Uani 1 d . .
C15 C 0.3141(8) -0.0986(8) -0.1299(7) 0.058(2) Uani 1 d . .
C16 C 0.2355(9) -0.0717(8) -0.2251(7) 0.061(2) Uani 1 d . .
C17 C 0.3033(9) -0.0874(9) -0.3465(9) 0.067(2) Uani 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'
N N 0.0061 0.0033 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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
S3 Pt1 S3 180.0 . 2 ?
S3 Pt1 S2 90.00(8) . 2 ?
S3 Pt1 S2 90.00(8) 2 2 ?
S3 Pt1 S2 90.00(8) . . ?
S3 Pt1 S2 90.00(8) 2 . ?
S2 Pt1 S2 180.0 2 . ?
C1 Fe1 C1 180.0 2_566 . ?
C1 Fe1 C2 40.3(3) 2_566 2_566 ?
C1 Fe1 C2 139.7(3) . 2_566 ?
C1 Fe1 C2 139.7(3) 2_566 . ?
C1 Fe1 C2 40.3(3) . . ?
C2 Fe1 C2 179.999(1) 2_566 . ?
C1 Fe1 C5 40.1(3) 2_566 2_566 ?
C1 Fe1 C5 139.9(3) . 2_566 ?
C2 Fe1 C5 67.4(3) 2_566 2_566 ?
C2 Fe1 C5 112.6(3) . 2_566 ?
C1 Fe1 C5 140.0(3) 2_566 . ?
C1 Fe1 C5 40.0(3) . . ?
C2 Fe1 C5 112.6(3) 2_566 . ?
C2 Fe1 C5 67.4(3) . . ?
C5 Fe1 C5 180.0 2_566 . ?
C1 Fe1 C4 66.8(3) 2_566 2_566 ?
C1 Fe1 C4 113.2(3) . 2_566 ?
C2 Fe1 C4 66.7(3) 2_566 2_566 ?
C2 Fe1 C4 113.3(3) . 2_566 ?
C5 Fe1 C4 39.8(3) 2_566 2_566 ?
C5 Fe1 C4 140.2(3) . 2_566 ?
C1 Fe1 C4 113.3(3) 2_566 . ?
C1 Fe1 C4 66.7(3) . . ?
C2 Fe1 C4 113.3(3) 2_566 . ?
C2 Fe1 C4 66.7(3) . . ?
C5 Fe1 C4 140.2(3) 2_566 . ?
C5 Fe1 C4 39.8(3) . . ?
C4 Fe1 C4 180.0 2_566 . ?
C1 Fe1 C3 66.7(3) 2_566 2_566 ?
C1 Fe1 C3 113.3(3) . 2_566 ?
C2 Fe1 C3 39.8(3) 2_566 2_566 ?
C2 Fe1 C3 140.2(3) . 2_566 ?
C5 Fe1 C3 66.5(3) 2_566 2_566 ?
C5 Fe1 C3 113.5(3) . 2_566 ?
C4 Fe1 C3 39.2(3) 2_566 2_566 ?
C4 Fe1 C3 140.8(3) . 2_566 ?
C1 Fe1 C3 113.3(3) 2_566 . ?
C1 Fe1 C3 66.7(3) . . ?
C2 Fe1 C3 140.2(3) 2_566 . ?
C2 Fe1 C3 39.8(3) . . ?
C5 Fe1 C3 113.5(3) 2_566 . ?
C5 Fe1 C3 66.5(3) . . ?
C4 Fe1 C3 140.8(3) 2_566 . ?
C4 Fe1 C3 39.2(3) . . ?
C3 Fe1 C3 180.0 2_566 . ?
C1 S1 C10 104.0(3) . . ?
C15 S2 Pt1 102.5(3) . . ?
C16 S3 Pt1 103.3(3) . . ?
C5 C1 C2 109.0(6) . . ?
C5 C1 S1 125.1(5) . . ?
C2 C1 S1 125.8(5) . . ?
C5 C1 Fe1 71.3(4) . . ?
C2 C1 Fe1 70.8(3) . . ?
S1 C1 Fe1 121.0(3) . . ?
C1 C2 C3 107.1(6) . . ?
C1 C2 C6 126.9(6) . . ?
C3 C2 C6 125.9(6) . . ?
C1 C2 Fe1 69.0(3) . . ?
C3 C2 Fe1 71.4(4) . . ?
C6 C2 Fe1 126.4(5) . . ?
C4 C3 C2 108.3(6) . . ?
C4 C3 C7 126.3(7) . . ?
C2 C3 C7 125.4(7) . . ?
C4 C3 Fe1 70.0(4) . . ?
C2 C3 Fe1 68.9(4) . . ?
C7 C3 Fe1 126.9(5) . . ?
C3 C4 C5 108.6(6) . . ?
C3 C4 C8 125.7(7) . . ?
C5 C4 C8 125.7(7) . . ?
C3 C4 Fe1 70.8(4) . . ?
C5 C4 Fe1 69.6(4) . . ?
C8 C4 Fe1 126.4(5) . . ?
C1 C5 C4 107.0(5) . . ?
C1 C5 C9 126.7(7) . . ?
C4 C5 C9 126.3(7) . . ?
C1 C5 Fe1 68.7(3) . . ?
C4 C5 Fe1 70.6(4) . . ?
C9 C5 Fe1 126.1(5) . . ?
C12 C10 C11 109.4(8) . . ?
C12 C10 C13 111.5(9) . . ?
C11 C10 C13 110.6(8) . . ?
C12 C10 S1 111.3(6) . . ?
C11 C10 S1 110.1(6) . . ?
C13 C10 S1 103.8(6) . . ?
N1 C14 C15 177.3(10) . . ?
C16 C15 C14 119.9(7) . . ?
C16 C15 S2 122.9(6) . . ?
C14 C15 S2 117.2(6) . . ?
C15 C16 C17 121.6(7) . . ?
C15 C16 S3 121.3(6) . . ?
C17 C16 S3 117.1(6) . . ?
N2 C17 C16 176.6(8) . . ?
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
Pt1 S3 2.250(2) . ?
Pt1 S3 2.250(2) 2 ?
Pt1 S2 2.262(2) 2 ?
Pt1 S2 2.262(2) . ?
Fe1 C1 2.070(6) 2_566 ?
Fe1 C1 2.070(6) . ?
Fe1 C2 2.094(6) 2_566 ?
Fe1 C2 2.094(6) . ?
Fe1 C5 2.104(6) 2_566 ?
Fe1 C5 2.104(6) . ?
Fe1 C4 2.117(7) 2_566 ?
Fe1 C4 2.117(7) . ?
Fe1 C3 2.127(6) 2_566 ?
Fe1 C3 2.127(6) . ?
S1 C1 1.767(7) . ?
S1 C10 1.858(7) . ?
S2 C15 1.702(8) . ?
S3 C16 1.707(8) . ?
N1 C14 1.167(12) . ?
N2 C17 1.142(11) . ?
C1 C5 1.430(10) . ?
C1 C2 1.433(9) . ?
C2 C3 1.437(10) . ?
C2 C6 1.479(10) . ?
C3 C4 1.422(10) . ?
C3 C7 1.491(11) . ?
C4 C5 1.436(10) . ?
C4 C8 1.498(10) . ?
C5 C9 1.489(10) . ?
C10 C12 1.486(12) . ?
C10 C11 1.499(13) . ?
C10 C13 1.512(12) . ?
C14 C15 1.427(13) . ?
C15 C16 1.379(11) . ?
C16 C17 1.414(13) . ?
