Reactions of a Metallacyclobutene Complex with Alkenes
Holland, Ryan L.; Bunker, Kevin D.; Chen, Christopher H.; DiPasquale, Antonio G.; Rheingold, Arnold L.; Baldridge, Kim K.; O'Connor, Joseph M.; Journal of the American Chemical Society 130 (2008) 10093–10095; doi:10.1021/ja803701z

data_4119119
_publ_section_title
;
 Reactions of a Metallacyclobutene Complex with Alkenes
;
_journal_coden_ASTM              JACSAT
_journal_issue                   31
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10093
_journal_page_last               10095
_journal_paper_doi               10.1021/ja803701z
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C48 H54 Co2 O14 S2 Si2'
_chemical_formula_weight         1093.07
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.484(4)
_cell_angle_beta                 81.053(4)
_cell_angle_gamma                87.930(4)
_cell_formula_units_Z            2
_cell_length_a                   8.293(2)
_cell_length_b                   16.275(4)
_cell_length_c                   19.621(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2508.0(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.984
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29855
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  0.9346
_exptl_absorpt_correction_T_min  0.8473
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         8720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+2.3742P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                6601
_reflns_number_total             8720
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4108151
_cod_data_source_file            ja803701zsup3.cif
_cod_data_source_block           rlh2205
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-09

 Marked entry as a duplicate of entry 4108151.

 Antanas Vaitkus,
 2019-10-09
;
_cod_original_cell_volume        2508.0(12)
_cod_database_code               4119119