High Nuclearity Ruthenium-Tin Clusters from the Reactions of Triphenylstannane with Pentaruthenium Carbonyl Carbido Cluster Complexes
Richard D. Adams; Burjor Captain; Wei Fu; Mark D. Smith; Inorganic Chemistry 41 (2002) 5593–5601; doi:10.1021/ic0204169

data_4318693
_publ_section_title
;
 High Nuclearity Ruthenium-Tin Clusters from the Reactions of
 Triphenylstannane with Pentaruthenium Carbonyl Carbido Cluster Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5593
_journal_page_last               5601
_journal_paper_doi               10.1021/ic0204169
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C68 H32 O30 Ru10 Sn2'
_chemical_formula_weight         2577.06
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             19100-05-12
_audit_creation_method           'by teXsan v1.8'
_cell_angle_alpha                90.233(9)
_cell_angle_beta                 93.079(8)
_cell_angle_gamma                89.813(8)
_cell_formula_units_Z            2
_cell_length_a                   18.0399(9)
_cell_length_b                   9.1570(9)
_cell_length_c                   24.528(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      5.7
_cell_measurement_theta_min      2.1
_cell_volume                     4045.9(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.05265
_diffrn_orient_matrix_UB_12      0.01988
_diffrn_orient_matrix_UB_13      -0.00859
_diffrn_orient_matrix_UB_21      -0.01691
_diffrn_orient_matrix_UB_22      0.03046
_diffrn_orient_matrix_UB_23      -0.03782
_diffrn_orient_matrix_UB_31      -0.00551
_diffrn_orient_matrix_UB_32      0.10308
_diffrn_orient_matrix_UB_33      0.01285
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.03164
_diffrn_reflns_av_sigmaI/netI    0.040
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10294
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         22.05
_diffrn_reflns_theta_min         0.83
_diffrn_standards_decay_%        1.05
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
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_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.570
_exptl_absorpt_correction_type
;
\DF (DIFABS; Walker & Stuart, 1983)
;
_exptl_crystal_colour            --------------------
_exptl_crystal_density_diffrn    2.115
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ----------
_exptl_crystal_F_000             2440.00
_exptl_crystal_size_max          0.00
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_exptl_crystal_size_min          0.00
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.52
_refine_ls_extinction_coef       0.00000007(1)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.351
_refine_ls_goodness_of_fit_ref   1.351
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/esd_max         0.0180
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00090|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0517
_refine_ls_wR_factor_ref         0.0517
_reflns_number_gt                7798
_reflns_number_total             9902
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ic0204169_1.cif
_cod_data_source_block           afc6s.xtl_master_file
_cod_depositor_comments
;
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 'w = 1/[\s^2^(Fo) +
0.00090|Fo|^2^]' 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) + 0.00090|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4046.0(6)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C68 H32 O30 Ru10 Sn2 '
_cod_database_code               4318693