#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/65/2006549.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2006549
loop_
_publ_author_name
'Otto, Stefanus'
'Roodt, Andreas'
_publ_section_title
;trans-Dichlorobis(ferrocenyldiphenylphosphine-P)platinum(II)--Benzene
 (1/2)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1414
_journal_page_last               1416
_journal_paper_doi               10.1107/S0108270197008044
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Pt Cl2 (C22 H19 Fe P)2] , 2C6 H6'
_chemical_formula_structural     '[Pt(Cl)~2~(PPh~2~Fc)~2~].2C~6~H~6~'
_chemical_formula_sum            'C56 H50 Cl2 Fe2 P2 Pt'
_chemical_formula_weight         1162.59
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                97.420(10)
_cell_angle_beta                 87.450(10)
_cell_angle_gamma                106.810(10)
_cell_formula_units_Z            1
_cell_length_a                   9.5110(10)
_cell_length_b                   12.754(2)
_cell_length_c                   10.3630(10)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      30
_cell_volume                     1193.2(3)
_computing_cell_refinement       'Standard programmes Syntex P-1'
_computing_data_collection       'Standard programmes Syntex P-1'
_computing_data_reduction        'Profit (Streltzov, Zavodnik, 1989)'
_computing_molecular_graphics    'ORTEP II (Johnson, 1976)'
_computing_publication_material  'SHELXL 93 (Sheldrik, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex P-1'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2925
_diffrn_reflns_theta_max         57.32
_diffrn_reflns_theta_min         3.65
_diffrn_standards_decay_%        24
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  '60 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.127
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark orange'
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_meas      1.623
_exptl_crystal_density_method    'flotation in NaI/H~2~O'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.015
_refine_diff_density_min         -1.707
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.050
_refine_ls_goodness_of_fit_obs   1.036
_refine_ls_hydrogen_treatment
'H atoms calculated riding on adjacent carbon atom'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         2924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_restrained_S_obs      1.036
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_obs          .043
_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)+(0.0709P)²+4.94P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.112
_refine_ls_wR_factor_obs         .109
_reflns_number_observed          2901
_reflns_number_total             2925
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1485.cif
_cod_data_source_block           pdpf
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times).

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0709P)^2^+4.94P] 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^)+(0.0709P)^2^+4.94P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2006549
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
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Pt .5000 .5000 .5000 .0316(2) Uani d S 1 . Pt
Fe .83302(14) .36825(10) .28101(13) .0420(3) Uani d . 1 . Fe
Cl .4461(2) .5743(2) .3241(2) .0459(5) Uani d . 1 . Cl
P .4670(2) .32784(15) .3812(2) .0341(5) Uani d . 1 . P
C11 .3810(9) .3026(6) .2216(8) .040(2) Uani d . 1 . C
C12 .4553(11) .3613(7) .1219(8) .053(2) Uani d . 1 . C
H12 .5453 .4140 .1385 .084 Uiso calc R 1 . H
C13 .3957(14) .3413(10) -.0011(9) .070(3) Uani d . 1 . C
H13 .4459 .3803 -.0671 .084 Uiso calc R 1 . H
C14 .2641(15) .2651(11) -.0256(11) .082(4) Uani d . 1 . C
H14 .2254 .2513 -.1090 .084 Uiso calc R 1 . H
C15 .1874(12) .2081(10) .0707(11) .073(3) Uani d . 1 . C
H15 .0968 .1566 .0528 .084 Uiso calc R 1 . H
C16 .2450(10) .2273(8) .1946(9) .056(2) Uani d . 1 . C
H16 .1920 .1894 .2603 .084 Uiso calc R 1 . H
C21 .3489(8) .2190(6) .4697(8) .039(2) Uani d . 1 . C
C22 .3748(10) .1179(7) .4647(10) .055(2) Uani d . 1 . C
H22 .4558 .1047 .4192 .084 Uiso calc R 1 . H
C23 .2801(13) .0361(8) .5274(12) .075(3) Uani d . 1 . C
H23 .2958 -.0330 .5227 .084 Uiso calc R 1 . H
C24 .1633(13) .0566(9) .5965(11) .073(3) Uani d . 1 . C
H24 .1022 .0019 .6413 .084 Uiso calc R 1 . H
C25 .1344(11) .1557(9) .6012(10) .066(3) Uani d . 1 . C
H25 .0531 .1683 .6466 .084 Uiso calc R 1 . H
C26 .2299(9) .2383(7) .5360(8) .049(2) Uani d . 1 . C
H26 .2121 .3064 .5380 .084 Uiso calc R 1 . H
C31 .6317(8) .2864(6) .3483(8) .038(2) Uani d . 1 . C
C32 .7430(9) .2958(6) .4402(8) .043(2) Uani d . 1 . C
H32 .7470 .3307 .5251 .084 Uiso calc R 1 . H
C33 .8453(10) .2441(7) .3822(10) .053(2) Uani d . 1 . C
H33 .9280 .2383 .4221 .084 Uiso calc R 1 . H
C34 .8020(10) .2027(7) .2540(10) .057(2) Uani d . 1 . C
H34 .8522 .1661 .1936 .084 Uiso calc R 1 . H
C35 .6690(10) .2259(6) .2315(8) .048(2) Uani d . 1 . C
H35 .6154 .2056 .1549 .084 Uiso calc R 1 . H
C41 .8334(11) .5219(7) .2455(10) .057(2) Uani d . 1 . C
H41 .7547 .5516 .2584 .084 Uiso calc R 1 . H
C42 .8651(13) .4621(8) .1306(10) .066(3) Uani d . 1 . C
H42 .8113 .4451 .0540 .084 Uiso calc R 1 . H
C43 .9920(13) .4325(9) .1514(12) .075(3) Uani d . 1 . C
H43 1.0375 .3923 .0908 .084 Uiso calc R 1 . H
C44 1.0391(11) .4736(8) .2790(13) .073(3) Uani d . 1 . C
H44 1.1211 .4654 .3175 .084 Uiso calc R 1 . H
C45 .9411(10) .5295(7) .3389(11) .058(2) Uani d . 1 . C
H45 .9462 .5647 .4236 .084 Uiso calc R 1 . H
C1 .1617(14) .7952(13) .1428(13) .093(4) Uani d . 1 . C
H1 .0663 .7502 .1275 .084 Uiso calc R 1 . H
C2 .2592(18) .7568(11) .1934(14) .097(4) Uani d . 1 . C
H2 .2311 .6860 .2179 .084 Uiso calc R 1 . H
C3 .4030(16) .8216(10) .2098(14) .095(4) Uani d . 1 . C
H3 .4714 .7942 .2452 .084 Uiso calc R 1 . H
C4 .4438(15) .9231(11) .1753(16) .100(4) Uani d . 1 . C
H4 .5410 .9660 .1843 .084 Uiso calc R 1 . H
C5 .3410(18) .9641(10) .1259(14) .098(4) Uani d . 1 . C
H5 .3687 1.0350 .1017 .084 Uiso calc R 1 . H
C6 .2019(19) .9022(14) .1130(14) .108(5) Uani d . 1 . C
H6 .1317 .9313 .0837 .084 Uiso calc R 1 . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl Pt Cl . 2_666 180.0 ?
Cl Pt P . 2_666 87.56(7) yes
Cl Pt P 2_666 2_666 92.44(7) ?
Cl Pt P . . 92.44(7) yes
Cl Pt P 2_666 . 87.56(7) ?
P Pt P 2_666 . 180.0 ?
C34 Fe C32 . . 68.0(4) ?
C34 Fe C44 . . 120.3(4) ?
C32 Fe C44 . . 122.9(4) ?
C34 Fe C43 . . 106.1(4) ?
C32 Fe C43 . . 158.0(5) ?
C44 Fe C43 . . 40.3(5) ?
C34 Fe C31 . . 69.0(3) ?
C32 Fe C31 . . 41.0(3) ?
C44 Fe C31 . . 160.2(5) ?
C43 Fe C31 . . 158.8(5) ?
C34 Fe C41 . . 160.1(4) ?
C32 Fe C41 . . 125.1(4) ?
C44 Fe C41 . . 67.7(4) ?
C43 Fe C41 . . 67.3(4) ?
C31 Fe C41 . . 109.9(4) ?
C34 Fe C45 . . 156.4(4) ?
C32 Fe C45 . . 108.6(4) ?
C44 Fe C45 . . 40.5(4) ?
C43 Fe C45 . . 67.9(4) ?
C31 Fe C45 . . 124.8(4) ?
C41 Fe C45 . . 40.6(4) ?
C34 Fe C33 . . 40.2(4) ?
C32 Fe C33 . . 40.2(3) ?
C44 Fe C33 . . 106.3(4) ?
C43 Fe C33 . . 121.7(4) ?
C31 Fe C33 . . 68.6(3) ?
C41 Fe C33 . . 159.4(4) ?
C45 Fe C33 . . 122.1(4) ?
C34 Fe C35 . . 40.6(4) ?
C32 Fe C35 . . 68.3(3) ?
C44 Fe C35 . . 156.4(4) ?
C43 Fe C35 . . 121.8(4) ?
C31 Fe C35 . . 41.2(3) ?
C41 Fe C35 . . 125.5(4) ?
C45 Fe C35 . . 161.9(4) ?
C33 Fe C35 . . 68.0(4) ?
C34 Fe C42 . . 123.0(4) ?
C32 Fe C42 . . 160.8(4) ?
C44 Fe C42 . . 67.7(5) ?
C43 Fe C42 . . 40.1(4) ?
C31 Fe C42 . . 124.2(4) ?
C41 Fe C42 . . 40.1(4) ?
C45 Fe C42 . . 68.0(4) ?
C33 Fe C42 . . 157.9(4) ?
C35 Fe C42 . . 108.6(4) ?
C31 P C11 . . 103.3(4) yes
C31 P C21 . . 104.0(4) yes
C11 P C21 . . 103.7(4) yes
C31 P Pt . . 115.2(2) yes
C11 P Pt . . 118.2(2) yes
C21 P Pt . . 111.0(3) yes
C16 C11 C12 . . 118.3(8) ?
C16 C11 P . . 122.8(7) ?
C12 C11 P . . 118.9(6) ?
C13 C12 C11 . . 120.4(9) ?
C14 C13 C12 . . 120.1(10) ?
C13 C14 C15 . . 120.9(10) ?
C14 C15 C16 . . 119.9(10) ?
C15 C16 C11 . . 120.4(9) ?
C26 C21 C22 . . 120.3(8) ?
C26 C21 P . . 118.6(6) ?
C22 C21 P . . 121.1(7) ?
C21 C22 C23 . . 119.6(10) ?
C24 C23 C22 . . 120.0(10) ?
C25 C24 C23 . . 121.3(10) ?
C24 C25 C26 . . 118.6(10) ?
C21 C26 C25 . . 120.2(9) ?
C32 C31 C35 . . 106.3(7) ?
C32 C31 P . . 125.8(6) ?
C35 C31 P . . 127.5(6) ?
C32 C31 Fe . . 69.2(4) ?
C35 C31 Fe . . 69.7(5) ?
P C31 Fe . . 131.4(4) ?
C33 C32 C31 . . 109.0(8) ?
C33 C32 Fe . . 70.3(5) ?
C31 C32 Fe . . 69.8(5) ?
C34 C33 C32 . . 108.3(8) ?
C34 C33 Fe . . 69.4(5) ?
C32 C33 Fe . . 69.4(5) ?
C33 C34 C35 . . 108.6(8) ?
C33 C34 Fe . . 70.4(5) ?
C35 C34 Fe . . 70.3(5) ?
C34 C35 C31 . . 107.8(8) ?
C34 C35 Fe . . 69.1(5) ?
C31 C35 Fe . . 69.1(4) ?
C42 C41 C45 . . 108.6(9) ?
C42 C41 Fe . . 70.2(5) ?
C45 C41 Fe . . 69.7(5) ?
C43 C42 C41 . . 107.7(10) ?
C43 C42 Fe . . 69.6(6) ?
C41 C42 Fe . . 69.7(5) ?
C44 C43 C42 . . 108.4(10) ?
C44 C43 Fe . . 69.7(6) ?
C42 C43 Fe . . 70.3(5) ?
C43 C44 C45 . . 108.3(10) ?
C43 C44 Fe . . 70.1(6) ?
C45 C44 Fe . . 70.1(5) ?
C44 C45 C41 . . 106.9(10) ?
C44 C45 Fe . . 69.5(5) ?
C41 C45 Fe . . 69.7(5) ?
C2 C1 C6 . . 119.7(13) ?
C1 C2 C3 . . 120.1(12) ?
C4 C3 C2 . . 120.2(13) ?
C3 C4 C5 . . 119.6(13) ?
C6 C5 C4 . . 120.0(13) ?
C5 C6 C1 . . 120.2(13) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt Cl . 2.301(2) yes
Pt Cl 2_666 2.301(2) ?
Pt P 2_666 2.318(2) ?
Pt P . 2.318(2) yes
Fe C34 . 2.029(9) ?
Fe C32 . 2.029(8) ?
Fe C44 . 2.032(10) ?
Fe C43 . 2.037(9) ?
Fe C31 . 2.038(8) ?
Fe C41 . 2.039(9) ?
Fe C45 . 2.040(9) ?
Fe C33 . 2.041(9) ?
Fe C35 . 2.045(8) ?
Fe C42 . 2.046(9) ?
P C31 . 1.798(8) yes
P C11 . 1.828(8) yes
P C21 . 1.835(8) yes
C11 C16 . 1.385(12) ?
C11 C12 . 1.398(12) ?
C12 C13 . 1.381(13) ?
C13 C14 . 1.36(2) ?
C14 C15 . 1.37(2) ?
C15 C16 . 1.383(13) ?
C21 C26 . 1.365(12) ?
C21 C22 . 1.375(12) ?
C22 C23 . 1.379(13) ?
C23 C24 . 1.37(2) ?
C24 C25 . 1.36(2) ?
C25 C26 . 1.402(13) ?
C31 C32 . 1.424(11) ?
C31 C35 . 1.437(11) ?
C32 C33 . 1.400(12) ?
C33 C34 . 1.398(14) ?
C34 C35 . 1.415(13) ?
C41 C42 . 1.399(14) ?
C41 C45 . 1.415(14) ?
C42 C43 . 1.40(2) ?
C43 C44 . 1.40(2) ?
C44 C45 . 1.408(14) ?
C1 C2 . 1.32(2) ?
C1 C6 . 1.38(2) ?
C2 C3 . 1.38(2) ?
C3 C4 . 1.33(2) ?
C4 C5 . 1.38(2) ?
C5 C6 . 1.33(2) ?
