#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/01/4060100.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_4060100
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0491950
_journal_year                    2005
_chemical_formula_sum            'C34.5 H57 Cu2 F12 N O0.5 P2 Ru2 S6'
_chemical_formula_weight         1305.33
_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
_cell_angle_alpha                97.257(2)
_cell_angle_beta                 100.978(2)
_cell_angle_gamma                111.208(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8818(13)
_cell_length_b                   13.2769(14)
_cell_length_c                   16.2719(16)
_cell_measurement_reflns_used    995
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.87
_cell_measurement_theta_min      2.25
_cell_volume                     2488.4(4)
_diffrn_ambient_temperature      223(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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32854
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    1.828
_exptl_absorpt_correction_T_max  0.8384
_exptl_absorpt_correction_T_min  0.5285
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'RECTANGULAR BLOCK'
_exptl_crystal_F_000             1310
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         11424
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0466
_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)+(0.0646P)²+2.3782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1271
_reflns_number_gt                9555
_reflns_number_total             11424
_reflns_threshold_expression     >2sigma(I)
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C34.50 H57 Cu2 F12 N O0.50 P2 Ru2 S6'
_cod_database_code               4060100
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_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
Ru1 Ru 0.47817(3) 0.21143(3) 0.34075(2) 0.02573(9) Uani 1 1 d . . .
Ru2 Ru 0.83385(3) 0.54028(3) 0.167660(19) 0.02416(9) Uani 1 1 d . . .
Cu1 Cu 0.79551(4) 0.46303(5) 0.39195(3) 0.03314(13) Uani 1 1 d . . .
Cu2 Cu 0.64328(5) 0.37457(5) 0.24422(4) 0.04092(15) Uani 1 1 d . . .
S1 S 0.62754(9) 0.38208(8) 0.42275(7) 0.0293(2) Uani 1 1 d . . .
S2 S 0.58467(10) 0.19777(10) 0.23822(7) 0.0389(3) Uani 1 1 d . . .
S3 S 0.58186(9) 0.12682(9) 0.41940(8) 0.0343(2) Uani 1 1 d . . .
S4 S 0.90000(9) 0.48651(9) 0.29683(6) 0.0284(2) Uani 1 1 d . . .
S5 S 0.65796(9) 0.52660(10) 0.20211(7) 0.0343(2) Uani 1 1 d . . .
S6 S 0.91308(10) 0.71944(9) 0.25237(7) 0.0342(2) Uani 1 1 d . . .
N1 N 0.8943(4) 0.5687(4) 0.5098(3) 0.0555(12) Uani 1 1 d . . .
C1 C 0.6701(4) 0.3361(4) 0.5202(3) 0.0384(10) Uani 1 1 d . . .
H1A H 0.7362 0.3971 0.5601 0.046 Uiso 1 1 calc R . .
H1B H 0.6065 0.3156 0.5479 0.046 Uiso 1 1 calc R . .
C2 C 0.7014(4) 0.2390(4) 0.5005(3) 0.0421(11) Uani 1 1 d . . .
H2A H 0.7182 0.2125 0.5530 0.051 Uiso 1 1 calc R . .
H2B H 0.7708 0.2617 0.4791 0.051 Uiso 1 1 calc R . .
C3 C 0.7047(4) 0.1726(4) 0.2979(3) 0.0436(11) Uani 1 1 d . . .
H3A H 0.7428 0.1471 0.2582 0.052 Uiso 1 1 calc R . .
H3B H 0.7613 0.2414 0.3368 0.052 Uiso 1 1 calc R . .
C4 C 0.6597(4) 0.0858(4) 0.3489(4) 0.0468(12) Uani 1 1 d . . .
H4A H 0.7244 0.0746 0.3830 0.056 Uiso 1 1 calc R . .
H4B H 0.6085 0.0156 0.3094 0.056 Uiso 1 1 calc R . .
C5 C 1.0236(4) 0.6156(4) 0.3501(3) 0.0339(9) Uani 1 1 d . . .
H5A H 1.0580 0.6095 0.4074 0.041 Uiso 1 1 calc R . .
H5B H 1.0819 0.6285 0.3174 0.041 Uiso 1 1 calc R . .
C6 C 0.9880(4) 0.7116(4) 0.3576(3) 0.0372(10) Uani 1 1 d . . .
H6A H 1.0563 0.7803 0.3821 0.045 Uiso 1 1 calc R . .
H6B H 0.9371 0.7032 0.3962 0.045 Uiso 1 1 calc R . .
C7 C 0.7052(4) 0.6412(4) 0.2938(3) 0.0404(11) Uani 1 1 d . . .
H7A H 0.6387 0.6553 0.3040 0.048 Uiso 1 1 calc R . .
H7B H 0.7402 0.6218 0.3450 0.048 Uiso 1 1 calc R . .
C8 C 0.7907(4) 0.7430(4) 0.2777(3) 0.0426(11) Uani 1 1 d . . .
H8A H 0.8182 0.8027 0.3287 0.051 Uiso 1 1 calc R . .
H8B H 0.7531 0.7664 0.2300 0.051 Uiso 1 1 calc R . .
C9 C 0.3512(4) 0.2573(4) 0.3967(4) 0.0432(12) Uani 1 1 d . . .
C10 C 0.3336(4) 0.1469(4) 0.4014(3) 0.0367(10) Uani 1 1 d . . .
C11 C 0.3105(4) 0.0676(4) 0.3244(3) 0.0372(10) Uani 1 1 d . . .
C12 C 0.3114(4) 0.0983(4) 0.2458(3) 0.0432(11) Uani 1 1 d . . .
C13 C 0.3342(4) 0.2129(4) 0.2416(4) 0.0485(13) Uani 1 1 d . . .
C14 C 0.3520(4) 0.2900(4) 0.3160(4) 0.0498(14) Uani 1 1 d . . .
C15 C 0.3677(5) 0.3404(5) 0.4759(5) 0.075(2) Uani 1 1 d . . .
H15A H 0.3071 0.3093 0.5040 0.112 Uiso 1 1 calc R . .
H15B H 0.3648 0.4073 0.4596 0.112 Uiso 1 1 calc R . .
H15C H 0.4419 0.3577 0.5149 0.112 Uiso 1 1 calc R . .
C16 C 0.3388(5) 0.1140(6) 0.4871(4) 0.0614(16) Uani 1 1 d . . .
H16A H 0.3733 0.1799 0.5326 0.092 Uiso 1 1 calc R . .
H16B H 0.3849 0.0703 0.4932 0.092 Uiso 1 1 calc R . .
H16C H 0.2615 0.0706 0.4906 0.092 Uiso 1 1 calc R . .
C17 C 0.2821(5) -0.0515(4) 0.3299(5) 0.0630(16) Uani 1 1 d . . .
H17A H 0.2756 -0.0940 0.2747 0.095 Uiso 1 1 calc R . .
H17B H 0.2097 -0.0810 0.3456 0.095 Uiso 1 1 calc R . .
H17C H 0.3428 -0.0560 0.3729 0.095 Uiso 1 1 calc R . .
C18 C 0.2904(6) 0.0150(6) 0.1665(4) 0.077(2) Uani 1 1 d . . .
H18A H 0.3080 -0.0461 0.1825 0.115 Uiso 1 1 calc R . .
H18B H 0.3393 0.0496 0.1309 0.115 Uiso 1 1 calc R . .
H18C H 0.2103 -0.0123 0.1349 0.115 Uiso 1 1 calc R . .
C19 C 0.3338(6) 0.2444(7) 0.1558(4) 0.088(3) Uani 1 1 d . . .
H19A H 0.2559 0.2315 0.1260 0.131 Uiso 1 1 calc R . .
H19B H 0.3625 0.2000 0.1219 0.131 Uiso 1 1 calc R . .
H19C H 0.3829 0.3221 0.1641 0.131 Uiso 1 1 calc R . .
C20 C 0.3745(6) 0.4089(5) 0.3112(6) 0.084(2) Uani 1 1 d . . .
H20A H 0.4342 0.4359 0.2814 0.126 Uiso 1 1 calc R . .
H20B H 0.3994 0.4539 0.3687 0.126 Uiso 1 1 calc R . .
H20C H 0.3044 0.4131 0.2804 0.126 Uiso 1 1 calc R . .
C21 C 0.8298(4) 0.3929(4) 0.0818(3) 0.0384(10) Uani 1 1 d . . .
C22 C 0.7367(4) 0.4178(4) 0.0440(3) 0.0388(10) Uani 1 1 d . . .
C23 C 0.7560(4) 0.5275(4) 0.0293(3) 0.0366(10) Uani 1 1 d . . .
C24 C 0.8691(4) 0.6090(4) 0.0533(3) 0.0354(10) Uani 1 1 d . . .
C25 C 0.9643(4) 0.5835(4) 0.0913(3) 0.0346(10) Uani 1 1 d . . .
C26 C 0.9450(4) 0.4763(4) 0.1051(3) 0.0350(10) Uani 1 1 d . . .
C27 C 0.8085(6) 0.2786(4) 0.0967(4) 0.0622(17) Uani 1 1 d . . .
H27A H 0.7333 0.2464 0.1078 0.093 Uiso 1 1 calc R . .
H27B H 0.8673 0.2826 0.1457 0.093 Uiso 1 1 calc R . .
H27C H 0.8114 0.2331 0.0464 0.093 Uiso 1 1 calc R . .
C28 C 0.6141(5) 0.3312(5) 0.0186(4) 0.0610(16) Uani 1 1 d . . .
H28A H 0.5949 0.2949 -0.0411 0.092 Uiso 1 1 calc R . .
H28B H 0.5616 0.3665 0.0265 0.092 Uiso 1 1 calc R . .
H28C H 0.6074 0.2769 0.0541 0.092 Uiso 1 1 calc R . .
C29 C 0.6567(5) 0.5542(6) -0.0103(4) 0.0594(15) Uani 1 1 d . . .
H29A H 0.6119 0.5577 0.0308 0.089 Uiso 1 1 calc R . .
H29B H 0.6084 0.4971 -0.0606 0.089 Uiso 1 1 calc R . .
H29C H 0.6856 0.6250 -0.0266 0.089 Uiso 1 1 calc R . .
C30 C 0.8910(6) 0.7254(4) 0.0393(4) 0.0570(15) Uani 1 1 d . . .
H30A H 0.8952 0.7279 -0.0193 0.086 Uiso 1 1 calc R . .
H30B H 0.9631 0.7771 0.0783 0.086 Uiso 1 1 calc R . .
H30C H 0.8286 0.7452 0.0501 0.086 Uiso 1 1 calc R . .
C31 C 1.0855(4) 0.6729(5) 0.1147(4) 0.0555(14) Uani 1 1 d . . .
H31A H 1.0987 0.7216 0.1687 0.083 Uiso 1 1 calc R . .
H31B H 1.0944 0.7152 0.0702 0.083 Uiso 1 1 calc R . .
H31C H 1.1409 0.6388 0.1200 0.083 Uiso 1 1 calc R . .
C32 C 1.0449(5) 0.4493(5) 0.1441(4) 0.0574(15) Uani 1 1 d . . .
H32A H 1.1033 0.4713 0.1125 0.086 Uiso 1 1 calc R . .
H32B H 1.0184 0.3704 0.1416 0.086 Uiso 1 1 calc R . .
H32C H 1.0775 0.4889 0.2034 0.086 Uiso 1 1 calc R . .
C33 C 0.9641(7) 0.7323(6) 0.6417(4) 0.086(2) Uani 1 1 d . . .
H33A H 1.0082 0.8005 0.6265 0.129 Uiso 1 1 calc R . .
H33B H 1.0118 0.7193 0.6894 0.129 Uiso 1 1 calc R . .
H33C H 0.8974 0.7381 0.6578 0.129 Uiso 1 1 calc R . .
C34 C 0.9258(4) 0.6399(5) 0.5679(3) 0.0481(12) Uani 1 1 d . . .
P1 P 0.41003(11) 0.72076(11) 0.25208(9) 0.0413(3) Uani 1 1 d . . .
F1 F 0.2978(3) 0.6962(3) 0.2870(2) 0.0598(8) Uani 1 1 d . . .
F2 F 0.3448(4) 0.6083(3) 0.1829(2) 0.0913(13) Uani 1 1 d . . .
F3 F 0.5208(3) 0.7446(4) 0.2170(3) 0.1058(18) Uani 1 1 d . . .
F4 F 0.4702(4) 0.8317(3) 0.3229(3) 0.0935(14) Uani 1 1 d . . .
F5 F 0.3628(3) 0.7822(4) 0.1865(3) 0.0813(12) Uani 1 1 d . . .
F6 F 0.4573(3) 0.6595(3) 0.3195(2) 0.0580(8) Uani 1 1 d . . .
P2 P 0.9696(4) 1.0639(3) 0.1305(3) 0.0811(12) Uani 0.50 1 d PD A 1
F7 F 0.8771(12) 0.9536(10) 0.1141(16) 0.261(12) Uani 0.50 1 d PD A 1
F8 F 0.8908(9) 1.0927(8) 0.1799(6) 0.100(3) Uani 0.50 1 d PD A 1
F9 F 1.0573(9) 1.1817(9) 0.1564(7) 0.124(4) Uani 0.50 1 d PD A 1
F10 F 1.0418(11) 1.0297(11) 0.0763(9) 0.171(6) Uani 0.50 1 d PD A 1
F11 F 1.0265(12) 1.0375(13) 0.2054(9) 0.167(6) Uani 0.50 1 d PD A 1
F12 F 0.9113(10) 1.0903(12) 0.0498(6) 0.146(5) Uani 0.50 1 d PD A 1
P3 P 1.0000 1.0000 0.5000 0.0652(7) Uani 1 2 d S . .
F13 F 0.9084(3) 0.8736(3) 0.4853(3) 0.0890(13) Uani 1 1 d . . .
F14 F 0.9028(4) 1.0323(5) 0.4499(4) 0.1181(18) Uani 1 1 d . . .
F15 F 1.0333(4) 0.9721(4) 0.4144(3) 0.0995(15) Uani 1 1 d . . .
C2S C 0.535(3) 0.976(3) 0.010(2) 0.115(13) Uiso 0.25 1 d PD . 1
O2S O 0.6075(16) 0.9549(15) 0.0802(12) 0.073(5) Uiso 0.25 1 d PD B 1
C1S C 0.664(2) 0.928(2) 0.1044(18) 0.070(7) Uiso 0.25 1 d PD C 2
O1S O 0.7859(18) 1.0138(18) 0.1254(14) 0.089(6) Uiso 0.25 1 d PD C 2
