Reactions of nickelocene with an Ru5 cluster: crystal structures of two nickel‒ruthenium clusters containing C2 ligands
Adams, Chris J.; Bruce, Michael I.; Halet, Jean-François; Kahlal, Samia; Skelton, Brian W.; White, Allan H.; Journal of the Chemical Society, Dalton Transactions  (2001) 414–; doi:10.1039/b005210h

data_7010033
_publ_section_title
;
 Reactions of nickelocene with an Ru5 cluster: crystal structures of
 two nickel--ruthenium clusters containing C2 ligands
;
_journal_issue                   4
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              414
_journal_paper_doi               10.1039/b005210h
_journal_year                    2001
_chemical_formula_sum            'C47 H36 Ni O9 P2 Ru5 S2'
_chemical_formula_weight         1434.92
_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'
_audit_creation_date             98-11-04
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 98.577(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   10.9090(10)
_cell_length_b                   38.870(4)
_cell_length_c                   12.0010(10)
_cell_measurement_reflns_used    8137
_cell_measurement_temperature    293
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     5031.9(8)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        xtal_SORTRF_ADDREF
_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       'Bruker CCD diffracometer'
_diffrn_measurement_method       '2\q-\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     0.71073
_diffrn_reflns_av_R_equivalents  .042
_diffrn_reflns_av_sigmaI/netI    .02
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            54877
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.03
_exptl_absorpt_correction_T_max  .862
_exptl_absorpt_correction_T_min  .625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_description       plate
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         .951
_refine_diff_density_min         -.96
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.102
_refine_ls_goodness_of_fit_ref   2.291
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .055
_refine_ls_R_factor_gt           .051
_refine_ls_shift/esd_mean        .002
_refine_ls_shift/su_max          .043
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .035
_refine_ls_wR_factor_ref         .035
_reflns_d_resolution_high        .842
_reflns_d_resolution_low         11.324
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              46
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              -14
_reflns_number_gt                8219
_reflns_number_total             8828
_reflns_observed_criterion       refl_observed_if_F____>4.000_sigma(F___)
_cod_data_source_file            b005210h.txt
_cod_data_source_block           br456
_cod_original_sg_symbol_Hall     -p_2yn
_cod_original_sg_symbol_H-M      p_1_21/n_1
_cod_original_formula_sum        'C47 H36 Ni1 O9 P2 Ru5 S2'
_cod_database_code               7010033