Hydrolysis of Osmium and Ruthenium Carbyne Complexes
Chen, Jiangxi; Sung, Herman Ho-Yung; Williams, Ian Duncan; Jia, Guochen; Organometallics 30 (2011) 6159–; doi:10.1021/om200685v

data_4065285
_publ_section_title
;
 Hydrolysis of Osmium and Ruthenium Carbyne Complexes
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6159
_journal_paper_doi               10.1021/om200685v
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C51 H39 Cl3 O P2 Ru, 1.5(C6 H6)'
_chemical_formula_sum            'C60 H48 Cl3 O P2 Ru'
_chemical_formula_weight         1054.34
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_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
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_audit_creation_method
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  Olex2 1.1-beta
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                108.436(5)
_cell_angle_beta                 91.266(4)
_cell_angle_gamma                101.520(4)
_cell_formula_units_Z            2
_cell_length_a                   11.4372(6)
_cell_length_b                   12.3519(6)
_cell_length_c                   18.4620(9)
_cell_measurement_reflns_used    6231
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      71.3574
_cell_measurement_theta_min      4.8926
_cell_volume                     2414.2(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_details
;
  1 omega -104.00  -16.00   1.1000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -40.0229  -38.0000    0.0000    0.0000    0.0000 80

  2 omega  -60.00  -19.30   1.1000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -40.0229  -38.0000  240.0000    0.0000    0.0000 37

  3 omega  -18.00   28.20   1.1000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -40.0229   38.0000  180.0000    0.0000    0.0000 42

  4 omega   -1.00   25.40   1.1000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -40.0229   38.0000   90.0000    0.0000    0.0000 24

  5 omega  -91.00  -41.50   1.1000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -64.0000  158.0000   58.0000    0.0000    0.0000 45

  6 omega   40.00   90.60   1.1000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      110.0000 -158.0000   24.0000    0.0000    0.0000 46

  7 omega   90.00  165.90   1.1000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      110.0000  119.0000  181.0000    0.0000    0.0000 69

  8 omega -135.00  -89.90   1.1000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -64.0000 -119.0000   96.0000    0.0000    0.0000 41

  9 omega   80.00  122.90   1.1000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      110.0000   77.0000  240.0000    0.0000    0.0000 39

 10 omega  -90.00  -49.30   1.1000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -64.0000  -50.0000  330.0000    0.0000    0.0000 37

 11 omega   39.00  147.90   1.1000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      110.0000  -92.0000   81.0000    0.0000    0.0000 99

 12 omega   97.00  125.60   1.1000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      110.0000  -50.0000    0.0000    0.0000    0.0000 26

 13 omega   84.00  122.50   1.1000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      110.0000  -50.0000  240.0000    0.0000    0.0000 35

 14 omega -118.00  -64.10   1.1000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -64.0000  119.0000   83.0000    0.0000    0.0000 49

 15 omega   91.00  175.70   1.1000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      110.0000   77.0000    0.0000    0.0000    0.0000 77

 16 omega -128.00  -99.40   1.1000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -64.0000  -50.0000  300.0000    0.0000    0.0000 26

 17 omega   41.00  138.90   1.1000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      110.0000  -89.0000  261.0000    0.0000    0.0000 89

 18 omega  136.00  174.50   1.1000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      110.0000   50.0000  240.0000    0.0000    0.0000 35

 19 omega   88.00  116.60   1.1000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      110.0000   50.0000  150.0000    0.0000    0.0000 26

 20 omega   83.00  120.40   1.1000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      110.0000   77.0000  270.0000    0.0000    0.0000 34

 21 omega   86.00  131.10   1.1000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      110.0000  -50.0000   60.0000    0.0000    0.0000 41

 22 omega  125.00  177.80   1.1000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      110.0000   25.0000  330.0000    0.0000    0.0000 48
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0721437343
_diffrn_orient_matrix_UB_12      0.0211636597
_diffrn_orient_matrix_UB_13      -0.0655524624
_diffrn_orient_matrix_UB_21      -0.1094590025
_diffrn_orient_matrix_UB_22      -0.0680867787
_diffrn_orient_matrix_UB_23      -0.0579663787
_diffrn_orient_matrix_UB_31      -0.0432022231
_diffrn_orient_matrix_UB_32      0.1141300480
_diffrn_orient_matrix_UB_33      0.0115802558
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11970
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         66.60
_diffrn_reflns_theta_min         4.90
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.112
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1082
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.919
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         7690
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0644
_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/[\s^2^(Fo^2^)+(0.0865P)^2^+3.4236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1620
_reflns_number_gt                5953
_reflns_number_total             7690
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200685v_si_001.cif
_cod_data_source_block           chen13cult_(compound_10)
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4065285
_reflns_odcompleteness_completeness 95.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13