Coordination and cluster compounds of ruthenium with the [hypho-1,2-S2B6H9]- ligand.
Ferguson, George; Gallagher, John F.; Kennedy, John D.; McCarthy, Donogh M.; Spalding, Trevor R.; Dalton transactions (Cambridge, England : 2003)  (2005) 1979–1984; doi:10.1039/b502846a

data_7008427
_publ_section_title
;
 Coordination and cluster compounds of ruthenium with the
 [hypho-1,2-S2B6H9]- ligand.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1979
_journal_page_last               1984
_journal_paper_doi               10.1039/b502846a
_journal_year                    2005
_chemical_formula_moiety         'C41 H44 B6 P2 Ru S2'
_chemical_formula_sum            'C41 H44 B6 P2 Ru S2'
_chemical_formula_weight         828.75
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.546(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0113(9)
_cell_length_b                   18.7264(16)
_cell_length_c                   19.840(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(1)
_cell_measurement_theta_max      18.3
_cell_measurement_theta_min      11.2
_cell_volume                     4071.9(6)
_computing_cell_refinement       'DIFRAC (Gabe & White, 1993)'
_computing_data_collection       'DIFRAC (Gabe & White, 1993)'
_computing_data_reduction
'DATRD2 in NRCVAX94 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'NRCVAX94, SHELXL97'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'Patterson heavy-atom method and NRCVAX94'
_diffrn_ambient_temperature      294(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CAD4 diffractometer'
_diffrn_measurement_method       '\t,/2\t 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  0.015
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8839
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        4.3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  0.8187
_exptl_absorpt_correction_T_min  0.7966
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'ABSORB in NRCVAX (Gabe et al., 1989)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         8839
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0446P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                5438
_reflns_number_total             8839
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b502846a.txt
_cod_data_source_block           compd-2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
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 
;
_cod_original_cell_volume        4072.0(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7008427