<i>trans</i>-Bis[1,2-bis(diphenylphosphino)ethane-κ^2^<i>P</i>,<i>P</i>']bis[4-(trimethylsilyl)buta-1,3-diynyl]ruthenium(II) and <i>trans</i>-bis[1,2-bis(diphenylphosphino)ethane-κ^2^<i>P</i>,<i>P</i>']bis(buta-1,3-diynyl)ruthenium(II)
Anderson, James N.; Brookes, Neil J.; Coe, Benjamin J.; Coles, Simon J.; Light, Mark E.; Hursthouse, Michael B.; Acta Crystallographica Section C 59 (2003) m215–m217; doi:10.1107/S0108270103007716

data_2013363
_publ_section_title
;<i>trans</i>-Bis[1,2-bis(diphenylphosphino)ethane-\k^2^<i>P</i>,<i>P</i>']bis[4-(trimethylsilyl)buta-1,3-diynyl]ruthenium(II)
 and
 <i>trans</i>-bis[1,2-bis(diphenylphosphino)ethane-\k^2^<i>P</i>,<i>P</i>']bis(buta-1,3-diynyl)ruthenium(II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m215
_journal_page_last               m217
_journal_paper_doi               10.1107/S0108270103007716
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ru (C7 H9 Si)2 (C26 H24 P2)2]'
_chemical_formula_moiety         'C66 H66 P4 Ru Si2'
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_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    42685
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.92
_cell_volume                     3036.3(13)
_computing_cell_refinement       'DENZO, COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO, COLLECT'
_computing_molecular_graphics    'CAMERON (Watkin, et al., 1993)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_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 area detector'
_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_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
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    0.441
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_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          0.2
_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_ls_extinction_coef       none
_refine_ls_extinction_method     none
_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_gt           0.046
_refine_ls_shift/su_max          0.059
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0565P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1216
_reflns_number_gt                9761
_reflns_number_total             13576
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1628.cif
_cod_data_source_block           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 

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_database_code               2013363
_cod_database_fobs_code          2013363