#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:06:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178490 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/01/4060172.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_4060172
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0493659
_journal_year                    2005
_chemical_formula_sum            'C30 H64 Cl2 O2 P6 Ru2'
_chemical_formula_weight         915.67
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 113.1590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.9468(11)
_cell_length_b                   8.5865(5)
_cell_length_c                   16.3021(10)
_cell_measurement_reflns_used    5989
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      2.33
_cell_volume                     2438.4(3)
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26628
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.20
_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   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         5545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0393P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0751
_reflns_number_gt                4386
_reflns_number_total             5545
_reflns_threshold_expression     >2sigma(I)
_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 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4060172
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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 0.288208(10) 0.484239(19) 0.334739(11) 0.04248(7) Uani 1 1 d . . .
P1 P 0.20354(5) 0.48533(8) 0.40904(5) 0.06479(19) Uani 1 1 d . . .
P2 P 0.35806(4) 0.25679(8) 0.40953(5) 0.06095(18) Uani 1 1 d . . .
P3 P 0.35939(4) 0.55947(9) 0.25092(5) 0.05941(17) Uani 1 1 d . . .
Cl1 Cl 0.37203(4) 0.65346(8) 0.45775(4) 0.06906(19) Uani 1 1 d . . .
O1 O 0.18822(13) 0.2783(2) 0.19050(14) 0.0888(6) Uani 1 1 d . . .
C1 C 0.1719(2) 0.6777(4) 0.4254(2) 0.1036(12) Uani 1 1 d . . .
H1A H 0.1371 0.6687 0.4565 0.155 Uiso 1 1 calc R . .
H1B H 0.1449 0.7276 0.3673 0.155 Uiso 1 1 calc R . .
H1C H 0.2165 0.7407 0.4612 0.155 Uiso 1 1 calc R . .
C2 C 0.1145(2) 0.3841(6) 0.3518(3) 0.1366(17) Uani 1 1 d . . .
H2A H 0.0830 0.3903 0.3870 0.205 Uiso 1 1 calc R . .
H2B H 0.1251 0.2747 0.3438 0.205 Uiso 1 1 calc R . .
H2C H 0.0869 0.4322 0.2933 0.205 Uiso 1 1 calc R . .
C3 C 0.2349(2) 0.4131(5) 0.5223(2) 0.1215(15) Uani 1 1 d . . .
H3A H 0.1928 0.4221 0.5426 0.182 Uiso 1 1 calc R . .
H3B H 0.2788 0.4746 0.5614 0.182 Uiso 1 1 calc R . .
H3C H 0.2500 0.3036 0.5240 0.182 Uiso 1 1 calc R . .
C4 C 0.4251(2) 0.1607(4) 0.3702(3) 0.1077(12) Uani 1 1 d . . .
H4A H 0.4482 0.0707 0.4083 0.161 Uiso 1 1 calc R . .
H4B H 0.4655 0.2341 0.3727 0.161 Uiso 1 1 calc R . .
H4C H 0.3975 0.1257 0.3086 0.161 Uiso 1 1 calc R . .
C5 C 0.41945(18) 0.2702(4) 0.52725(19) 0.0893(10) Uani 1 1 d . . .
H5A H 0.4440 0.1692 0.5483 0.134 Uiso 1 1 calc R . .
H5B H 0.3885 0.2991 0.5610 0.134 Uiso 1 1 calc R . .
H5C H 0.4590 0.3495 0.5360 0.134 Uiso 1 1 calc R . .
C6 C 0.29613(18) 0.0920(3) 0.4049(2) 0.0854(9) Uani 1 1 d . . .
H6A H 0.3276 0.0032 0.4363 0.128 Uiso 1 1 calc R . .
H6B H 0.2664 0.0638 0.3424 0.128 Uiso 1 1 calc R . .
H6C H 0.2610 0.1204 0.4333 0.128 Uiso 1 1 calc R . .
C7 C 0.4540(2) 0.4820(4) 0.2708(3) 0.1050(13) Uani 1 1 d . . .
H7A H 0.4730 0.5291 0.2287 0.157 Uiso 1 1 calc R . .
H7B H 0.4507 0.3688 0.2625 0.157 Uiso 1 1 calc R . .
H7C H 0.4892 0.5065 0.3320 0.157 Uiso 1 1 calc R . .
C8 C 0.3794(2) 0.7660(3) 0.2557(2) 0.0921(10) Uani 1 1 d . . .
H8A H 0.4090 0.7892 0.2196 0.138 Uiso 1 1 calc R . .
H8B H 0.4091 0.7966 0.3178 0.138 Uiso 1 1 calc R . .
H8C H 0.3310 0.8240 0.2324 0.138 Uiso 1 1 calc R . .
C9 C 0.3101(2) 0.5290(4) 0.1319(2) 0.0991(12) Uani 1 1 d . . .
H9A H 0.3431 0.5628 0.1016 0.149 Uiso 1 1 calc R . .
H9B H 0.2624 0.5895 0.1095 0.149 Uiso 1 1 calc R . .
H9C H 0.2980 0.4181 0.1200 0.149 Uiso 1 1 calc R . .
C10 C 0.22658(14) 0.3587(3) 0.24579(17) 0.0586(6) Uani 1 1 d . . .
C11 C 0.22490(13) 0.6798(3) 0.27177(15) 0.0500(5) Uani 1 1 d . . .
H11A H 0.2430 0.7751 0.3025 0.060 Uiso 1 1 calc R . .
C12 C 0.16314(14) 0.6936(3) 0.19551(16) 0.0573(6) Uani 1 1 d . . .
H12A H 0.1423 0.6007 0.1635 0.069 Uiso 1 1 calc R . .
C13 C 0.12556(13) 0.8379(3) 0.15777(16) 0.0596(6) Uani 1 1 d . . .
H13A H 0.1450 0.9307 0.1906 0.072 Uiso 1 1 calc R . .
C14 C 0.06502(13) 0.8505(3) 0.07948(17) 0.0618(6) Uani 1 1 d . . .
H14A H 0.0442 0.7569 0.0482 0.074 Uiso 1 1 calc R . .
C15 C 0.02937(15) 0.9935(3) 0.03945(18) 0.0634(7) Uani 1 1 d . . .
H15A H 0.0491 1.0869 0.0716 0.076 Uiso 1 1 calc R . .
