Preparation and structural characterisation of some ruthenium cluster carbonyls containing allenylidene ligands †
Bruce, Michael I.; Skelton, Brian W.; White, Allan H.; Zaitseva, Natasha N.; Journal of the Chemical Society, Dalton Transactions  (2000) 881–; doi:10.1039/a906379j

data_7008892
_publ_section_title
;
 Preparation and structural characterisation of some ruthenium cluster
 carbonyls containing allenylidene ligands&#x200A;&#x2020;
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              881
_journal_paper_doi               10.1039/a906379j
_journal_year                    2000
_chemical_formula_sum            'C25 H14 O10 Ru3'
_chemical_formula_weight         777.59
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.257(2)
_cell_angle_beta                 97.639(2)
_cell_angle_gamma                99.825(2)
_cell_formula_units_Z            4
_cell_length_a                   19.279(2)
_cell_length_b                   18.672(2)
_cell_length_c                   7.7598(9)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     2726.9(5)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        xtal
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .049
_diffrn_reflns_av_sigmaI/netI    .102
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            30524
_diffrn_reflns_theta_max         29.14
_diffrn_reflns_theta_min         1.11
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.693
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_description       prism
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.161
_refine_diff_density_min         -1.336
_refine_ls_extinction_coef       .00000
_refine_ls_goodness_of_fit_all   1.236
_refine_ls_goodness_of_fit_ref   1.408
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     773
_refine_ls_number_reflns         8703
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          .084
_refine_ls_R_factor_gt           .046
_refine_ls_shift/su_max          .04
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .054
_refine_ls_wR_factor_ref         .049
_reflns_d_resolution_high        .73
_reflns_d_resolution_low         18.324
_reflns_limit_h_max              26
_reflns_limit_h_min              0
_reflns_limit_k_max              24
_reflns_limit_k_min              -25
_reflns_limit_l_max              10
_reflns_limit_l_min              -10
_reflns_number_gt                8703
_reflns_number_total             13318
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            a906379j.txt
_cod_data_source_block           br557
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_database_code               7008892