Terminal ruthenium carbido complexes as ??-donor ligandsElectronic supplementary information (ESI) available: additional crystallographic information. See http://www.rsc.org/suppdata/cc/b2/b207903h/
Hejl, Andrew; Trnka, Tina M.; Day, Michael W.; Grubbs, Robert H.; Chemical Communications  (2002) 2524–; doi:10.1039/b207903h

data_7114271
_publ_section_title
;
 Terminal ruthenium carbido complexes as ??-donor ligandsElectronic
 supplementary information (ESI) available: additional crystallographic
 information. See http://www.rsc.org/suppdata/cc/b2/b207903h/
;
_journal_issue                   21
_journal_name_full               'Chemical Communications'
_journal_page_first              2524
_journal_paper_doi               10.1039/b207903h
_journal_year                    2002
_chemical_formula_sum            'C51 H84 Cl4 P2 Pd Ru S'
_chemical_formula_weight         1140.45
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     'Patterson method'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.8420(10)
_cell_angle_beta                 89.4140(10)
_cell_angle_gamma                67.9780(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9306(4)
_cell_length_b                   12.5669(5)
_cell_length_c                   22.8075(9)
_cell_measurement_reflns_used    33608
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      2.21
_cell_volume                     2636.74(18)
_computing_cell_refinement       'Bruker SAINT v6.022'
_computing_data_collection       'Bruker SMART v5.054'
_computing_data_reduction        'Bruker SAINT v6.022'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\w scans at 7 \f settings'
_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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            54747
_diffrn_reflns_theta_full        28.45
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  0.8690
_exptl_absorpt_correction_T_min  0.7878
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Pale tangerine'
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Lozenge
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.596
_refine_ls_hydrogen_treatment    Unrestrained
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     877
_refine_ls_number_reflns         12240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.596
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s^2^(Fo^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0511
_refine_ls_wR_factor_ref         0.0523
_reflns_number_gt                10533
_reflns_number_total             12240
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207903h.txt
_cod_data_source_block           adh01
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_weighting_scheme' value 'Sigma' changed to
'sigma' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Difference Fourier map' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114271