Intermediate Complexes in the Octacarbonyl Dicobalt-Initiated Living Polymerization of 3-Methyl-1,2-butadiene
Judit Sóvágó; M. Gary Newton; Evgenia A. Mushina; Ferenc Ungváry; Journal of the American Chemical Society 118 (1996) 9589–9596; doi:10.1021/ja9542404

data_4117178
_publ_section_title
;
 Intermediate Complexes in the Octacarbonyl Dicobalt-Initiated Living
 Polymerization of 3-Methyl-1,2-butadiene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9589
_journal_page_last               9596
_journal_paper_doi               10.1021/ja9542404
_journal_volume                  118
_journal_year                    1996
_chemical_formula_moiety         'C17 H16 Co2 O7 '
_chemical_formula_sum            'C17 H16 Co2 O7'
_chemical_formula_weight         450.18
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Thu Dec 21 15:22:12 1995'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                86.99(1)
_cell_angle_beta                 85.97(1)
_cell_angle_gamma                79.57(1)
_cell_formula_units_Z            2
_cell_length_a                   7.093(1)
_cell_length_b                   9.897(1)
_cell_length_c                   13.790(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295.2
_cell_measurement_theta_max      40.0
_cell_measurement_theta_min      10.0
_cell_volume                     948.92(18)
_computing_cell_refinement       'E-N CAD4 Diffractometer Control'
_computing_data_collection       'E-N CAD4 Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      295.2
_diffrn_measurement_device       'Scintillation -PHD'
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.01260
_diffrn_orient_matrix_UB_12      -0.02719
_diffrn_orient_matrix_UB_13      -0.06930
_diffrn_orient_matrix_UB_21      -0.02212
_diffrn_orient_matrix_UB_22      0.09916
_diffrn_orient_matrix_UB_23      -0.02207
_diffrn_orient_matrix_UB_31      0.14135
_diffrn_orient_matrix_UB_32      -0.00065
_diffrn_orient_matrix_UB_33      -0.00185
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuKalpha
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  3.88
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4225
_diffrn_reflns_theta_max         74.88
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        -1.44
_diffrn_standards_interval_count 120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.015
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.475
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_description       prisms
_exptl_crystal_F_000             456.00
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.19
_refine_diff_density_min         -1.21
_refine_ls_extinction_coef       178.96014
_refine_ls_extinction_method     Zachariasen_type_2_gaussian_isotropic
_refine_ls_goodness_of_fit_obs   6.078
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         1999
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0698
_refine_ls_shift/esd_max         0.0890
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0812
_reflns_number_observed          1999
_reflns_number_total             3893
_reflns_observed_criterion       3.00
_cod_data_source_file            ja9542404_1.cif
_cod_data_source_block           UNGV2:1_Dimethylallene-Co(CO)
_cod_original_cell_volume        949.0(2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C17 H16 Co2 O7 '
_cod_database_code               4117178