A redetermination of the X-ray structure of the hexanuclear mixed-metal cluster [Ru~5~Rh(μ~6~-C)(CO)~13~(μ-CO)(η^5^-C~10~H~15~)]
Adatia, T.; McPartlin, M.; Morris, J.; Curtis, H.; Lewis, J.; Acta Crystallographica Section C 50 (1994) 1233–1235; doi:10.1107/S0108270194000855

data_2009916
_publ_section_title
;
 A redetermination of the X-ray structure of the hexanuclear
 mixed-metal cluster
 [Ru~5~Rh(\m~6~-C)(CO)~13~(\m-CO)(\h^5^-C~10~H~15~)]
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1233
_journal_page_last               1235
_journal_paper_doi               10.1107/S0108270194000855
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C25 H15 O14 Rh Ru5'
_chemical_formula_weight         1147.79
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
'SHELX76 (Sheldrick, 1976) except for Ru and Rh (Cromer & Mann, 1968)'
_cell_angle_alpha                115.39(3)
_cell_angle_beta                 100.40(3)
_cell_angle_gamma                78.57(2)
_cell_formula_units_Z            2
_cell_length_a                   17.051(3)
_cell_length_b                   10.996(2)
_cell_length_c                   9.329(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15
_cell_measurement_theta_min      4
_cell_volume                     1539.8(6)
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5234
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.79
_exptl_absorpt_correction_T_max  1.069
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   'empirical (Walker & Stuart, 1983)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.476
_exptl_crystal_description       'rectangular block'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.53
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4054
_refine_ls_R_factor_obs          0.0328
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0374
_reflns_number_observed          4193
_reflns_number_total             4332
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1117.cif
_cod_data_source_block           ab1117a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F~o~)' 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^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1539.79
_cod_original_formula_sum        'C25 H15 O14 Rh1 Ru5'
_cod_database_code               2009916