Acquiring a Prognostic Power in Co2(CO)6-Mediated, Cobaltocene-Induced Radical Dimerizations of Propargyl Triflates
Melikyan, Gagik G.; Davis, Ryan; Anker, Bryan; Meron, Deborah; Duncan, Kellyanne; Organometallics 35 (2016) 4060–; doi:10.1021/acs.organomet.6b00730

data_4089119
_publ_section_title
;
 Acquiring a Prognostic Power in Co2(CO)6-Mediated, Cobaltocene-Induced
 Radical Dimerizations of Propargyl Triflates
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              4060
_journal_paper_doi               10.1021/acs.organomet.6b00730
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C36 H26 Co4 O16'
_chemical_formula_weight         950.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                91.497(3)
_cell_angle_beta                 92.835(3)
_cell_angle_gamma                90.706(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8869(8)
_cell_length_b                   10.4556(9)
_cell_length_c                   18.6581(16)
_cell_measurement_reflns_used    9335
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.25
_cell_measurement_theta_min      2.29
_cell_volume                     1925.6(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker-AXS, 2007)'
_computing_data_collection       'APEX3 v2015.5-2 (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT v8.34A (Bruker-AXS, 2007)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            35318
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.358
_diffrn_reflns_theta_min         2.286
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.765
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/5 (Sheldrick, 2014)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         35318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0263P)^2^+0.8321P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0731
_reflns_Friedel_coverage         0.000
_reflns_number_gt                30209
_reflns_number_total             35318
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00730_si_002.cif
_cod_data_source_block           P16031
_cod_database_code               4089119
_shelx_estimated_absorpt_t_max   0.778
_shelx_estimated_absorpt_t_min   0.577
_shelx_res_checksum              14113
_shelx_hkl_checksum              10855
_shelx_shelxl_version_number     2014/7