#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:06:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178490 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/01/4060173.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_4060173
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0493762
_journal_year                    2005
_chemical_formula_sum            'C34 H31 Cl2 Fe P Pd S'
_chemical_formula_weight         735.77
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.68560(10)
_cell_length_b                   16.15590(10)
_cell_length_c                   17.8511(2)
_cell_measurement_temperature    297(2)
_cell_volume                     3081.73(5)
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19865
_diffrn_reflns_theta_max         70.53
_diffrn_reflns_theta_min         3.69
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    11.371
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisma
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.010(5)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         5687
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0357P)²+2.9621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0808
_reflns_number_gt                5580
_reflns_number_total             5687
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4060173
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -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
Pd1 Pd 0.31116(3) -0.082662(16) -0.085849(14) 0.04010(9) Uani 1 1 d . . .
Fe1 Fe 0.22618(6) -0.09710(4) 0.14551(3) 0.04366(15) Uani 1 1 d . . .
P1 P 0.38960(8) 0.00132(5) 0.00467(5) 0.03214(18) Uani 1 1 d . . .
S1 S 0.11902(9) -0.08368(7) -0.02662(5) 0.0472(2) Uani 1 1 d . . .
Cl1 Cl 0.21473(19) -0.16649(8) -0.17651(7) 0.0874(5) Uani 1 1 d . . .
Cl2 Cl 0.49933(12) -0.09351(8) -0.14781(6) 0.0661(3) Uani 1 1 d . . .
C1 C 0.2071(7) -0.2223(3) 0.1289(3) 0.0810(18) Uani 1 1 d . . .
H1 H 0.1613 -0.2488 0.0878 0.097 Uiso 1 1 calc R . .
C2 C 0.1569(6) -0.2000(4) 0.1988(4) 0.0862(19) Uani 1 1 d . . .
H2 H 0.0707 -0.2087 0.2159 0.103 Uiso 1 1 calc R . .
C3 C 0.2556(8) -0.1646(4) 0.2403(4) 0.097(2) Uani 1 1 d . . .
H3 H 0.2493 -0.1435 0.2916 0.116 Uiso 1 1 calc R . .
C4 C 0.3631(7) -0.1649(4) 0.1970(5) 0.097(2) Uani 1 1 d . . .
H4 H 0.4456 -0.1445 0.2124 0.117 Uiso 1 1 calc R . .
C5 C 0.3338(8) -0.2009(3) 0.1284(5) 0.093(2) Uani 1 1 d . . .
H5 H 0.3921 -0.2095 0.0868 0.111 Uiso 1 1 calc R . .
C6 C 0.1508(4) -0.0337(3) 0.0587(2) 0.0410(8) Uani 1 1 d . . .
C7 C 0.0748(4) -0.0269(3) 0.1238(3) 0.0556(11) Uani 1 1 d . . .
H7 H -0.0126 -0.0447 0.1281 0.067 Uiso 1 1 calc R . .
C8 C 0.1445(5) 0.0121(3) 0.1798(2) 0.0559(11) Uani 1 1 d . . .
H8 H 0.1152 0.0243 0.2307 0.067 Uiso 1 1 calc R . .
C9 C 0.2671(4) 0.0267(3) 0.1523(2) 0.0467(9) Uani 1 1 d . . .
H9 H 0.3364 0.0512 0.1806 0.056 Uiso 1 1 calc R . .
C10 C 0.2724(3) -0.0016(2) 0.0765(2) 0.0356(7) Uani 1 1 d . . .
C11 C 0.0029(4) -0.0134(3) -0.0755(3) 0.0594(11) Uani 1 1 d . . .
C12 C -0.0701(11) 0.0352(9) -0.0189(5) 0.188(7) Uani 1 1 d . . .
H12A H -0.0138 0.0680 0.0107 0.282 Uiso 1 1 calc R . .
H12B H -0.1151 -0.0021 0.0131 0.282 Uiso 1 1 calc R . .
H12C H -0.1281 0.0709 -0.0443 0.282 Uiso 1 1 calc R . .
C13 C -0.0959(10) -0.0705(7) -0.0992(11) 0.235(9) Uani 1 1 d . . .
H13A H -0.1693 -0.0397 -0.1126 0.352 Uiso 1 1 calc R . .
H13B H -0.1154 -0.1076 -0.0588 0.352 Uiso 1 1 calc R . .
H13C H -0.0676 -0.1018 -0.1416 0.352 Uiso 1 1 calc R . .
C14 C 0.0574(10) 0.0395(11) -0.1225(10) 0.350(15) Uani 1 1 d . . .
H14A H 0.0057 0.0463 -0.1661 0.525 Uiso 1 1 calc R . .
H14B H 0.1376 0.0183 -0.1372 0.525 Uiso 1 1 calc R . .
H14C H 0.0680 0.0921 -0.0982 0.525 Uiso 1 1 calc R . .
C15 C 0.5343(3) -0.0296(2) 0.0506(2) 0.0397(8) Uani 1 1 d . . .
C16 C 0.5752(4) -0.1085(3) 0.0354(2) 0.0480(9) Uani 1 1 d . . .
H16 H 0.5364 -0.1388 -0.0023 0.058 Uiso 1 1 calc R . .
C17 C 0.6742(4) -0.1441(3) 0.0755(3) 0.0613(12) Uani 1 1 d . . .
H17 H 0.7010 -0.1975 0.0642 0.074 Uiso 1 1 calc R . .
C18 C 0.7306(4) -0.1004(3) 0.1308(3) 0.0618(13) Uani 1 1 d . . .
H18 H 0.7936 -0.1254 0.1587 0.074 Uiso 1 1 calc R . .
C19 C 0.6968(4) -0.0190(3) 0.1469(2) 0.0514(10) Uani 1 1 d . . .
C20 C 0.7598(4) 0.0283(4) 0.2027(3) 0.0661(15) Uani 1 1 d . . .
H20 H 0.8264 0.0046 0.2285 0.079 Uiso 1 1 calc R . .
C21 C 0.7256(5) 0.1061(4) 0.2191(3) 0.0658(14) Uani 1 1 d . . .
H21 H 0.7687 0.1357 0.2555 0.079 Uiso 1 1 calc R . .
C22 C 0.6248(5) 0.1425(3) 0.1813(3) 0.0652(13) Uani 1 1 d . . .
H22 H 0.6002 0.1959 0.1940 0.078 Uiso 1 1 calc R . .
C23 C 0.5621(4) 0.1011(3) 0.1261(2) 0.0506(10) Uani 1 1 d . . .
H23 H 0.4966 0.1270 0.1010 0.061 Uiso 1 1 calc R . .
C24 C 0.5960(4) 0.0190(3) 0.1068(2) 0.0444(9) Uani 1 1 d . . .
C25 C 0.3922(4) 0.1099(2) -0.0246(2) 0.0396(8) Uani 1 1 d . . .
C26 C 0.2944(4) 0.1596(3) -0.0020(3) 0.0557(11) Uani 1 1 d . . .
H26 H 0.2348 0.1377 0.0303 0.067 Uiso 1 1 calc R . .
C27 C 0.2814(6) 0.2415(3) -0.0259(3) 0.0692(14) Uani 1 1 d . . .
H27 H 0.2146 0.2737 -0.0096 0.083 Uiso 1 1 calc R . .
C28 C 0.3690(6) 0.2731(3) -0.0736(3) 0.0661(14) Uani 1 1 d . . .
H28 H 0.3600 0.3273 -0.0904 0.079 Uiso 1 1 calc R . .
C29 C 0.4723(5) 0.2269(3) -0.0983(3) 0.0547(11) Uani 1 1 d . . .
C30 C 0.5621(7) 0.2601(4) -0.1474(3) 0.0769(18) Uani 1 1 d . . .
H30 H 0.5526 0.3142 -0.1642 0.092 Uiso 1 1 calc R . .
C31 C 0.6622(7) 0.2155(4) -0.1707(3) 0.084(2) Uani 1 1 d . . .
H31 H 0.7213 0.2389 -0.2026 0.101 Uiso 1 1 calc R . .
C32 C 0.6752(5) 0.1332(4) -0.1460(3) 0.0695(14) Uani 1 1 d . . .
H32 H 0.7431 0.1020 -0.1625 0.083 Uiso 1 1 calc R . .
C33 C 0.5906(4) 0.0980(3) -0.0984(3) 0.0559(11) Uani 1 1 d . . .
H33 H 0.6024 0.0438 -0.0821 0.067 Uiso 1 1 calc R . .
C34 C 0.4852(4) 0.1431(2) -0.0736(2) 0.0433(8) Uani 1 1 d . . .
