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_4108149
_publ_section_title
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 Reactions of a Metallacyclobutene Complex with Alkenes
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_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_moiety         'C26 H32 Co N O6 S Si'
_chemical_formula_sum            'C26 H32 Co N O6 S Si'
_chemical_formula_weight         573.61
_chemical_melting_point          430(1)
_chemical_name_common            8-ZE
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.671(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.884(2)
_cell_length_b                   11.4118(18)
_cell_length_c                   15.750(2)
_cell_measurement_reflns_used    4884
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      1.38
_cell_volume                     2644.6(6)
_computing_cell_refinement       'Bruker SHELL'
_computing_data_collection       'Bruker SHELL'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WINGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      208(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.936
_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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28543
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.9528
_exptl_absorpt_correction_T_min  0.6195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       plate
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.65
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_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.0000(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         6151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+1.0525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0817
_reflns_number_gt                4884
_reflns_number_total             6151
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja803701z-file017.cif
_cod_data_source_block           rlh2230
_cod_depositor_comments
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 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-09
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_cod_original_cell_volume        2644.6(7)
_cod_database_code               4108149