trans-bis(1,2-bis(Diphenylphosphino)ethane-Io2P,P')-bis(4-(trinethylsilyl) buta-1,3-diynyl)-ruthenium(ii)
Hursthouse, Michael B.; Light, Mark E.; Coles, Simon J.; Coe, B. J.; Brookes, N. J.; Anderson, J. N.; Crystal Structure Report Archive  (2001) 133–; doi:

data_1519333
_publ_section_title
;
 trans-bis(1,2-bis(Diphenylphosphino)ethane-Io2P,P')-bis(4-(trinethylsilyl)
 buta-1,3-diynyl)-ruthenium(ii)
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              133
_journal_year                    2001
_chemical_formula_sum            'C66 H66 P4 Ru Si2'
_chemical_formula_weight         1140.32
_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                110.32(3)
_cell_angle_beta                 93.16(3)
_cell_angle_gamma                96.36(3)
_cell_formula_units_Z            2
_cell_length_a                   12.677(3)
_cell_length_b                   16.058(3)
_cell_length_c                   16.085(3)
_cell_measurement_reflns_used    26996
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     3036.3(13)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       '\F & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0959
_diffrn_reflns_av_sigmaI/netI    0.0867
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42685
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.441
_exptl_absorpt_correction_T_max  0.9783
_exptl_absorpt_correction_T_min  0.9169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.0000(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         13576
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      4.474
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          1.959
_refine_ls_shift/su_mean         0.033
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0565P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1216
_reflns_number_gt                9761
_reflns_number_total             13576
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-133.cif
_cod_data_source_block           01src294
_cod_depositor_comments
;
Citation :
Hursthouse, Michael B. and Light, Mark E. and Coles, Simon J. and 
Coe, B. J. and Brookes, N. J. and Anderson, J. N. (2001) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/133)

More at:
http://ecrystals.chem.soton.ac.uk/133/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_cell_volume        3036.2(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519333