Oligomerisation of alkynes at a pentamethylcyclopentadienylruthenium centre †
Bruce, Michael I.; Hall, Ben C.; Skelton, Brian W.; White, Allan H.; Zaitseva, Natasha N.; Journal of the Chemical Society, Dalton Transactions  (2000) 2279–; doi:10.1039/b001981j

data_7009561
_publ_section_title
;
 Oligomerisation of alkynes at a pentamethylcyclopentadienylruthenium
 centre&#x200A;&#x2020;
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2279
_journal_paper_doi               10.1039/b001981j
_journal_year                    2000
_chemical_formula_sum            'C56 H73 O2 P Ru Si2'
_chemical_formula_weight         966.41
_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                63.4520(10)
_cell_angle_beta                 78.6270(10)
_cell_angle_gamma                84.0080(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9167(8)
_cell_length_b                   16.7444(11)
_cell_length_c                   16.9819(12)
_cell_measurement_temperature    293
_cell_volume                     2721.9(3)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  xtal
_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  .026
_diffrn_reflns_av_sigmaI/netI    .091
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            31670
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         1.36
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .399
_exptl_absorpt_correction_T_max  .862
_exptl_absorpt_correction_T_min  .760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_description       prism
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .38
_exptl_crystal_size_min          .16
_refine_diff_density_max         .65
_refine_diff_density_min         -.25
_refine_ls_goodness_of_fit_all   1.259
_refine_ls_goodness_of_fit_ref   1.421
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           atomblock
_refine_ls_number_constraints    0
_refine_ls_number_parameters     525
_refine_ls_number_reflns         9394
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          .068
_refine_ls_R_factor_gt           .0415
_refine_ls_shift/su_max          .093
_refine_ls_shift/su_mean         .0058
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .054
_refine_ls_wR_factor_ref         .0505
_reflns_d_resolution_high        .729
_reflns_d_resolution_low         14.976
_reflns_limit_h_max              14
_reflns_limit_h_min              0
_reflns_limit_k_max              22
_reflns_limit_k_min              -21
_reflns_limit_l_max              23
_reflns_limit_l_min              -22
_reflns_number_gt                13266
_reflns_number_total             13266
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b001981j.txt
_cod_data_source_block           br590
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_original_formula_sum        'C56 H73 O2 P1 Ru1 Si2'
_cod_database_code               7009561