Synthesis and Reactions of the Triruthenamonocarboncarborane Cluster Complex [NHMe3][Ru3(CO)8(η5-7-CB10H11)]†
Ellis, Dianne D.; Franken, Andreas; Stone, F. Gordon A.; Organometallics 18 (1999) 2362–; doi:10.1021/om990133x

data_4077776
_publ_section_title
;
 Synthesis and Reactions of the Triruthenamonocarboncarborane Cluster
 Complex [NHMe3][Ru3(CO)8(\h5-7-CB10H11)]&#x2020;
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_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2362
_journal_paper_doi               10.1021/om990133x
_journal_volume                  18
_journal_year                    1999
_chemical_formula_moiety         'C45 H43 B10 Cl2 Cu O7 P2 Ru3'
_chemical_formula_structural
'[Ru~3~(\m-H)(CO)~7~(PPh~3~){CB~10~H~10~}(CuPPh~3~)].CH~2~Cl~2~'
_chemical_formula_sum            'C45 H43 B10 Cl2 Cu O7 P2 Ru3'
_chemical_formula_weight         1303.48
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL
_cell_angle_alpha                102.307(12)
_cell_angle_beta                 106.77(2)
_cell_angle_gamma                100.54(2)
_cell_formula_units_Z            2
_cell_length_a                   12.913(3)
_cell_length_b                   14.336(3)
_cell_length_c                   15.879(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.30
_cell_measurement_theta_min      2.32
_cell_volume                     2654.3(11)
_computing_cell_refinement       'Enraf-Nonius CAD4'
_computing_data_collection       'Enraf-Nonius CAD4'
_computing_data_reduction        'XCAD4 Siemens Software (Harms, 1993)'
_computing_molecular_graphics    'XP in SHELXTL-PC (Bruker, 1995)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Bruker, 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       Enraf-Nonius
_diffrn_measurement_method       \w-\q
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0889
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8737
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.440
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.017
_refine_ls_goodness_of_fit_obs   1.090
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         8254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_restrained_S_obs      1.090
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_obs          0.0508
_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^)+(0.0317P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0996
_refine_ls_wR_factor_obs         0.0839
_reflns_number_observed          5483
_reflns_number_total             8314
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om990133x.cif
_cod_data_source_block           6a
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0317P)^2^+0.0000P] 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^)+(0.0317P)^2^+0.0000P] 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        2654.3(8)
_cod_database_code               4077776