Reactions of a diruthenium complex with sulfur, selenium and sulfur dioxide
Kuncheria, Joshi; Mirza, Hameed A.; Jenkins, Hilary A.; Vittal, Jagadese J.; Puddephatt, Richard J.; Journal of the Chemical Society, Dalton Transactions  (1998) 285–; doi:10.1039/a706728c

data_7027953
_publ_section_title
;
 Reactions of a diruthenium complex with sulfur, selenium and sulfur
 dioxide
;
_journal_issue                   2
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              285
_journal_paper_doi               10.1039/a706728c
_journal_year                    1998
_chemical_formula_sum            'C56 H52 O8 P4 Ru2 S'
_chemical_formula_weight         1211.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.700(3)
_cell_length_b                   12.944(2)
_cell_length_c                   22.913(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.08
_cell_measurement_theta_min      12.00
_cell_volume                     6138.2(17)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'Siemens SHELXTL (Sheldrick, 1994)'
_computing_structure_refinement  'Siemens SHELXTL (Sheldrick, 1994)'
_computing_structure_solution    'Siemens SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.1073
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10233
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        2.41
_diffrn_standards_interval_count 297
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      1.30(5)
_exptl_crystal_density_method    floatation
_exptl_crystal_description       'cut needle'
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.630
_refine_diff_density_min         -1.689
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       0.0002(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_all   1.048
_refine_ls_goodness_of_fit_obs   1.049
_refine_ls_hydrogen_treatment
;No attempt was made to locate the hydrogen atoms.  However all
the
hydrogen
atoms in the dppm ligands were placed in the calculated ideal
positions for 
the purpose of structure factor calculations only.  The isotropic
thermal 
parameters were allowed to ride on their carbon atoms attached to
it.
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         8444
_refine_ls_number_restraints     680
_refine_ls_restrained_S_all      1.015
_refine_ls_restrained_S_obs      0.988
_refine_ls_R_factor_all          0.1657
_refine_ls_R_factor_obs          0.0963
_refine_ls_shift/esd_max         0.015
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1900P)^2^+60.8577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3573
_refine_ls_wR_factor_obs         0.2715
_reflns_number_observed          4864
_reflns_number_total             8447
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            c706728csup1.cif
_cod_data_source_block           dick1
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
calc w=1/[\s^2^(Fo^2^)+(0.1900P)^2^+60.8577P] where
P=(Fo^2^+2Fc^2^)/3 ' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w=1/[\s^2^(Fo^2^)+(0.1900P)^2^+60.8577P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7027953