#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/19/7011910.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_7011910
loop_
_publ_author_name
'Gibson, Vernon C.'
'Long, Nicholas J.'
'White, Andrew J. P.'
'Williams, Charlotte K.'
'Williams, David J.'
'Fontani, Marco'
'Zanello, Piero'
_publ_section_title
;
 Synthesis, characterisation and catalytic activity of metal complexes
 of neutral, unsymmetrical P/S ferrocenediyl ligands
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3280
_journal_paper_doi               10.1039/b205653d
_journal_year                    2002
_chemical_formula_sum            'C23 H21 Cl2 Fe P Pt S'
_chemical_formula_weight         682.27
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 108.071(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.4500(11)
_cell_length_b                   22.142(3)
_cell_length_c                   18.201(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.99
_cell_measurement_theta_min      5.26
_cell_volume                     4386.8(9)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4083
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        99.93
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.452
_exptl_absorpt_correction_T_max  0.4734
_exptl_absorpt_correction_T_min  0.3548
_exptl_absorpt_correction_type   Ellipsoidal
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.066
_exptl_crystal_description       prisms
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.00056(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.066
_refine_ls_goodness_of_fit_obs   1.098
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.998
_refine_ls_restrained_S_obs      1.098
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_obs          0.0307
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0228P)²+5.8977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1224
_refine_ls_wR_factor_obs         0.0604
_reflns_number_observed          3145
_reflns_number_total             3874
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b205653d.txt
_cod_data_source_block           NL0105
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0228P)^2^+5.8977P] 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^)+(0.0228P)^2^+5.8977P] 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        4386.9(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C23 H21 P S Cl2 Fe Pt'
_cod_database_code               7011910
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Pt Pt 0.34699(2) 0.595734(10) 0.787970(12) 0.02556(10) Uani 1 d . .
Fe Fe 0.15258(8) 0.56635(4) 0.92516(5) 0.0277(2) Uani 1 d . .
Cl1 Cl 0.2964(2) 0.66983(8) 0.69484(10) 0.0441(4) Uani 1 d . .
Cl2 Cl 0.3045(2) 0.52362(9) 0.68731(11) 0.0462(4) Uani 1 d . .
S S 0.40248(13) 0.52440(7) 0.88389(9) 0.0271(3) Uani 1 d . .
P P 0.35043(14) 0.66432(7) 0.87916(9) 0.0258(3) Uani 1 d . .
C1 C 0.2660(6) 0.5048(3) 0.9033(4) 0.0306(13) Uani 1 d . .
C2 C 0.2598(6) 0.4957(3) 0.9799(4) 0.0381(15) Uani 1 d . .
H2A H 0.3249(6) 0.4971(3) 1.0256(4) 0.046 Uiso 1 calc R .
C3 C 0.1339(7) 0.4839(3) 0.9720(5) 0.043(2) Uani 1 d . .
H3A H 0.1023(7) 0.4764(3) 1.0125(5) 0.051 Uiso 1 calc R .
C4 C 0.0657(7) 0.4856(3) 0.8936(5) 0.047(2) Uani 1 d . .
H4A H -0.0186(7) 0.4794(3) 0.8737(5) 0.056 Uiso 1 calc R .
C5 C 0.1448(6) 0.4980(3) 0.8496(4) 0.0394(15) Uani 1 d . .
H5A H 0.1227(6) 0.5011(3) 0.7960(4) 0.047 Uiso 1 calc R .
C6 C 0.2192(6) 0.6497(3) 0.9117(4) 0.0333(13) Uani 1 d . .
C7 C 0.2128(7) 0.6425(3) 0.9894(4) 0.0384(15) Uani 1 d . .
H7A H 0.2776(7) 0.6447(3) 1.0353(4) 0.046 Uiso 1 calc R .
C8 C 0.0862(7) 0.6315(4) 0.9812(5) 0.047(2) Uani 1 d . .
H8A H 0.0550(7) 0.6262(4) 1.0222(5) 0.057 Uiso 1 calc R .
C9 C 0.0157(7) 0.6296(4) 0.9032(6) 0.052(2) Uani 1 d . .
H9A H -0.0682(7) 0.6220(4) 0.8833(6) 0.063 Uiso 1 calc R .
C10 C 0.0985(7) 0.6418(3) 0.8605(5) 0.044(2) Uani 1 d . .
H10A H 0.0766(7) 0.6441(3) 0.8070(5) 0.053 Uiso 1 calc R .
C11 C 0.4402(7) 0.4522(3) 0.8503(5) 0.042(2) Uani 1 d . .
H11A H 0.5149(7) 0.4558(3) 0.8371(5) 0.062 Uiso 1 calc R .
H11B H 0.3748(7) 0.4398(3) 0.8055(5) 0.062 Uiso 1 calc R .
H11C H 0.4510(7) 0.4226(3) 0.8904(5) 0.062 Uiso 1 calc R .
C12 C 0.5964(4) 0.6444(2) 0.9641(2) 0.0359(14) Uani 1 d G .
H12A H 0.5996(4) 0.6202(2) 0.9230(2) 0.043 Uiso 1 calc R .
C13 C 0.7025(3) 0.6552(2) 1.0252(3) 0.049(2) Uani 1 d G .
H13A H 0.7767(3) 0.6383(3) 1.0249(4) 0.059 Uiso 1 calc R .
C14 C 0.6977(3) 0.6914(2) 1.0866(3) 0.052(2) Uani 1 d G .
H14A H 0.7687(4) 0.6986(3) 1.1275(3) 0.062 Uiso 1 calc R .
C15 C 0.5868(4) 0.7167(2) 1.0869(2) 0.049(2) Uani 1 d G .
H15A H 0.5836(6) 0.7409(3) 1.1280(3) 0.059 Uiso 1 calc R .
C16 C 0.4807(3) 0.7059(2) 1.0258(3) 0.0380(15) Uani 1 d G .
H16A H 0.4065(4) 0.7229(3) 1.0261(4) 0.046 Uiso 1 calc R .
C17 C 0.4855(3) 0.6698(2) 0.9644(2) 0.0293(12) Uani 1 d G .
C18 C 0.2205(3) 0.7734(2) 0.8294(3) 0.044(2) Uani 1 d G .
H18A H 0.1507(3) 0.7531(2) 0.8318(3) 0.053 Uiso 1 calc R .
C19 C 0.2127(4) 0.8338(2) 0.8074(3) 0.054(2) Uani 1 d G .
H19A H 0.1377(5) 0.8538(3) 0.7950(5) 0.065 Uiso 1 calc R .
C20 C 0.3171(5) 0.8642(2) 0.8039(3) 0.056(2) Uani 1 d G .
H20A H 0.3119(7) 0.9045(2) 0.7891(5) 0.067 Uiso 1 calc R .
C21 C 0.4292(4) 0.8342(2) 0.8223(3) 0.052(2) Uani 1 d G .
H21A H 0.4990(5) 0.8546(3) 0.8200(5) 0.062 Uiso 1 calc R .
C22 C 0.4369(3) 0.7739(2) 0.8444(3) 0.045(2) Uani 1 d G .
H22A H 0.5119(4) 0.7538(3) 0.8567(5) 0.055 Uiso 1 calc R .
C23 C 0.3326(4) 0.74346(14) 0.8479(3) 0.0331(13) Uani 1 d G .
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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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
P Pt S 88.04(5) . . ?
P Pt Cl1 90.29(6) . . ?
S Pt Cl1 177.81(6) . . ?
P Pt Cl2 169.64(7) . . ?
S Pt Cl2 93.82(6) . . ?
Cl1 Pt Cl2 88.08(7) . . ?
C1 Fe C10 123.0(3) . . ?
C1 Fe C5 41.7(3) . . ?
C10 Fe C5 106.3(3) . . ?
C1 Fe C6 107.6(3) . . ?
C10 Fe C6 40.8(3) . . ?
C5 Fe C6 122.2(3) . . ?
C1 Fe C4 68.7(3) . . ?
C10 Fe C4 121.7(4) . . ?
C5 Fe C4 40.6(3) . . ?
C6 Fe C4 157.9(3) . . ?
C1 Fe C8 160.4(3) . . ?
C10 Fe C8 67.3(3) . . ?
C5 Fe C8 156.9(3) . . ?
C6 Fe C8 68.5(3) . . ?
C4 Fe C8 122.3(3) . . ?
C1 Fe C7 123.3(3) . . ?
C10 Fe C7 68.9(3) . . ?
C5 Fe C7 159.8(3) . . ?
C6 Fe C7 41.5(3) . . ?
C4 Fe C7 158.7(3) . . ?
C8 Fe C7 41.0(3) . . ?
C1 Fe C2 41.3(3) . . ?
C10 Fe C2 160.4(3) . . ?
C5 Fe C2 69.7(3) . . ?
C6 Fe C2 124.0(3) . . ?
C4 Fe C2 68.5(3) . . ?
C8 Fe C2 123.8(3) . . ?
C7 Fe C2 107.9(3) . . ?
C1 Fe C9 158.4(3) . . ?
C10 Fe C9 41.0(3) . . ?
C5 Fe C9 120.5(4) . . ?
C6 Fe C9 69.5(3) . . ?
C4 Fe C9 105.5(3) . . ?
C8 Fe C9 40.0(4) . . ?
C7 Fe C9 69.5(3) . . ?
C2 Fe C9 157.8(3) . . ?
C1 Fe C3 68.6(3) . . ?
C10 Fe C3 157.1(3) . . ?
C5 Fe C3 68.3(3) . . ?
C6 Fe C3 160.9(3) . . ?
C4 Fe C3 39.9(4) . . ?
C8 Fe C3 108.5(3) . . ?
C7 Fe C3 123.7(3) . . ?
C2 Fe C3 40.8(3) . . ?
C9 Fe C3 121.1(3) . . ?
C1 S C11 99.8(3) . . ?
C1 S Pt 105.6(2) . . ?
C11 S Pt 112.9(3) . . ?
C6 P C17 107.8(3) . . ?
C6 P C23 104.4(3) . . ?
C17 P C23 100.6(2) . . ?
C6 P Pt 107.2(2) . . ?
C17 P Pt 119.37(14) . . ?
C23 P Pt 116.3(2) . . ?
C2 C1 C5 108.6(6) . . ?
C2 C1 S 123.1(5) . . ?
C5 C1 S 128.3(5) . . ?
C2 C1 Fe 70.9(4) . . ?
C5 C1 Fe 70.0(4) . . ?
S C1 Fe 122.8(3) . . ?
C3 C2 C1 106.4(6) . . ?
C3 C2 Fe 69.9(4) . . ?
C1 C2 Fe 67.8(4) . . ?
C4 C3 C2 108.9(6) . . ?
C4 C3 Fe 69.5(4) . . ?
C2 C3 Fe 69.4(4) . . ?
C3 C4 C5 109.4(6) . . ?
C3 C4 Fe 70.5(4) . . ?
C5 C4 Fe 69.3(4) . . ?
C4 C5 C1 106.7(7) . . ?
C4 C5 Fe 70.1(4) . . ?
C1 C5 Fe 68.3(4) . . ?
C10 C6 C7 107.1(6) . . ?
C10 C6 P 123.2(6) . . ?
C7 C6 P 129.7(5) . . ?
C10 C6 Fe 69.1(4) . . ?
C7 C6 Fe 69.5(4) . . ?
P C6 Fe 125.6(3) . . ?
C8 C7 C6 105.8(6) . . ?
C8 C7 Fe 69.4(4) . . ?
C6 C7 Fe 69.0(4) . . ?
C9 C8 C7 111.0(7) . . ?
C9 C8 Fe 70.1(4) . . ?
C7 C8 Fe 69.6(4) . . ?
C8 C9 C10 106.0(7) . . ?
C8 C9 Fe 69.9(4) . . ?
C10 C9 Fe 68.7(4) . . ?
C6 C10 C9 110.1(7) . . ?
C6 C10 Fe 70.2(4) . . ?
C9 C10 Fe 70.3(4) . . ?
C13 C12 C17 120.0 . . ?
C14 C13 C12 120.0 . . ?
C13 C14 C15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C17 C16 C15 120.0 . . ?
C16 C17 C12 120.0 . . ?
C16 C17 P 119.2(2) . . ?
C12 C17 P 120.3(2) . . ?
C19 C18 C23 120.0 . . ?
C20 C19 C18 120.0 . . ?
C19 C20 C21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C22 C23 C18 120.0 . . ?
C22 C23 P 117.5(2) . . ?
C18 C23 P 122.4(2) . . ?
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
Pt P 2.241(2) . ?
Pt S 2.293(2) . ?
Pt Cl1 2.300(2) . ?
Pt Cl2 2.364(2) . ?
Fe C1 2.006(6) . ?
Fe C10 2.025(7) . ?
Fe C5 2.029(7) . ?
Fe C6 2.040(7) . ?
Fe C4 2.040(7) . ?
Fe C8 2.044(7) . ?
Fe C7 2.047(7) . ?
Fe C2 2.047(7) . ?
Fe C9 2.047(7) . ?
Fe C3 2.053(7) . ?
S C1 1.761(6) . ?
S C11 1.812(7) . ?
P C6 1.807(7) . ?
P C17 1.823(3) . ?
P C23 1.834(3) . ?
C1 C2 1.431(10) . ?
C1 C5 1.436(9) . ?
C2 C3 1.428(10) . ?
C3 C4 1.398(12) . ?
C4 C5 1.411(11) . ?
C6 C10 1.417(10) . ?
C6 C7 1.448(10) . ?
C7 C8 1.431(11) . ?
C8 C9 1.400(13) . ?
C9 C10 1.426(12) . ?
C12 C13 1.39 . ?
C12 C17 1.39 . ?
C13 C14 1.39 . ?
C14 C15 1.39 . ?
C15 C16 1.39 . ?
C16 C17 1.39 . ?
C18 C19 1.39 . ?
C18 C23 1.39 . ?
C19 C20 1.39 . ?
C20 C21 1.39 . ?
C21 C22 1.39 . ?
C22 C23 1.39 . ?
