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_7027952
_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 H50 O4 P4 Ru2 S3'
_chemical_formula_weight         1209.16
_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                 117.46
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.877(5)
_cell_length_b                   37.692(15)
_cell_length_c                   13.303(5)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.08
_cell_measurement_theta_min      8.0
_cell_volume                     5729(4)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w
_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  0.0794
_diffrn_reflns_av_sigmaI/netI    0.1803
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8560
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        6.96
_diffrn_standards_interval_count 297
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.790
_exptl_absorpt_correction_T_max  0.89612
_exptl_absorpt_correction_T_min  0.84358
_exptl_absorpt_correction_type   'SHELXTL Gaussian'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      1.58(5)
_exptl_crystal_density_method    floatation
_exptl_crystal_description       monoclinic
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.201
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       0.00023(4)
_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_all   1.064
_refine_ls_goodness_of_fit_obs   1.235
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         7366
_refine_ls_number_restraints     700
_refine_ls_restrained_S_all      1.040
_refine_ls_restrained_S_obs      1.151
_refine_ls_R_factor_all          0.2292
_refine_ls_R_factor_obs          0.1146
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0266P)^2^+164.8547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2967
_refine_ls_wR_factor_obs         0.2334
_reflns_number_observed          3515
_reflns_number_total             7370
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            c706728bsup1.cif
_cod_data_source_block           josh3
_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^)+(0.0266P)^2^+164.8547P] 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^)+(0.0266P)^2^+164.8547P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5729.3(38)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7027952