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_7008899
_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            'C50.615 H37.23 Cl1.23 O8 P2 Ru3'
_chemical_formula_weight         1182.22
_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'
_cell_angle_alpha                90.00000
_cell_angle_beta                 96.585(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   13.0780(10)
_cell_length_b                   24.641(2)
_cell_length_c                   15.348(2)
_cell_measurement_reflns_used    5295
_cell_measurement_temperature    293
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     4913.3(8)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_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  .035
_diffrn_reflns_av_sigmaI/netI    .055
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            53658
_diffrn_reflns_theta_max         29.01
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.095
_exptl_absorpt_correction_T_max  .862
_exptl_absorpt_correction_T_min  .649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_description       prism
_exptl_crystal_F_000             2352.16
_exptl_crystal_size_max          .31
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .11
_refine_diff_density_max         1.182
_refine_diff_density_min         -.62
_refine_ls_extinction_coef       .00000
_refine_ls_goodness_of_fit_all   1.537
_refine_ls_goodness_of_fit_ref   1.68
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     596
_refine_ls_number_reflns         9458
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .062
_refine_ls_R_factor_gt           .041
_refine_ls_shift/su_max          .035
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .053
_refine_ls_wR_factor_ref         .05
_reflns_d_resolution_high        .733
_reflns_d_resolution_low         12.932
_reflns_limit_h_max              17
_reflns_limit_h_min              0
_reflns_limit_k_max              33
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              -20
_reflns_number_gt                9458
_reflns_number_total             12360
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            a906379j.txt
_cod_data_source_block           br596
_cod_original_sg_symbol_Hall     -p_2yn
_cod_original_sg_symbol_H-M      P_1_21/n_1
_cod_database_code               7008899