Highly chemoselective cobalt-catalyzed biaryl coupling reactions
Gülak, Samet; Stepanek, Ondrej; Malberg, Jennifer; Rad, Babak Rezaei; Kotora, Martin; Wolf, Robert; Jacobi von Wangelin, Axel; Chemical Science 4 (2013) 776–; doi:10.1039/c2sc21667a

data_1514422
_publ_section_title
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 Highly chemoselective cobalt-catalyzed biaryl coupling reactions
;
_journal_issue                   2
_journal_name_full               'Chemical Science'
_journal_page_first              776
_journal_paper_doi               10.1039/c2sc21667a
_journal_volume                  4
_journal_year                    2013
_chemical_formula_sum            'C36 H40 Co K O4'
_chemical_formula_weight         634.71
_chemical_name_systematic
;
?
;
_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                 102.870(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.4085(3)
_cell_length_b                   20.2602(3)
_cell_length_c                   21.0264(4)
_cell_measurement_reflns_used    10003
_cell_measurement_temperature    123.01(11)
_cell_measurement_theta_max      63.7682
_cell_measurement_theta_min      3.0643
_cell_volume                     6399.1(2)
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare, 1993)'
_diffrn_ambient_temperature      123.01(11)
_diffrn_detector_area_resol_mean 10.3546
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details
;
1 omega -27.00 55.00 0.5000 7.0000
omega____ theta____ kappa____ phi______ frames
- 40.8939 -57.0000 -120.0000 164

2 omega 15.00 74.00 0.5000 7.0000
omega____ theta____ kappa____ phi______ frames
- 40.8939 37.0000 90.0000 118

3 omega -110.00 -16.00 0.5000 40.0000
omega____ theta____ kappa____ phi______ frames
- -83.0000 125.0000 -30.0000 188

4 omega 60.00 152.00 0.5000 40.0000
omega____ theta____ kappa____ phi______ frames
- 86.6697 45.0000 -90.0000 184

5 omega 65.00 104.00 0.5000 40.0000
omega____ theta____ kappa____ phi______ frames
- 86.6697 61.0000 0.0000 78

6 omega 123.00 155.00 0.5000 40.0000
omega____ theta____ kappa____ phi______ frames
- 86.6697 61.0000 0.0000 64

7 omega 9.00 102.00 0.5000 40.0000
omega____ theta____ kappa____ phi______ frames
- 86.6697 -94.0000 150.0000 186

8 omega 7.00 120.00 0.5000 7.0000
omega____ theta____ kappa____ phi______ frames
- 40.8939 77.0000 -60.0000 226

9 omega 15.00 117.00 0.5000 7.0000
omega____ theta____ kappa____ phi______ frames
- 40.8939 37.0000 -150.0000 204

10 omega 56.00 81.00 0.5000 40.0000
omega____ theta____ kappa____ phi______ frames
- 86.6697 61.0000 90.0000 50

;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0328713000
_diffrn_orient_matrix_UB_12      0.0497505000
_diffrn_orient_matrix_UB_13      0.0556307000
_diffrn_orient_matrix_UB_21      0.0333352000
_diffrn_orient_matrix_UB_22      -0.0573400000
_diffrn_orient_matrix_UB_23      0.0470690000
_diffrn_orient_matrix_UB_31      0.0912462000
_diffrn_orient_matrix_UB_32      0.0030434000
_diffrn_orient_matrix_UB_33      -0.0185420000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0981
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27567
_diffrn_reflns_theta_full        63.86
_diffrn_reflns_theta_max         63.7682
_diffrn_reflns_theta_min         3.0643
_exptl_absorpt_coefficient_mu    5.660
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.414
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.8 (release 13-04-2012 CrysAlis171 .NET)
(compiled Apr 13 2012,18:42:44)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
_exptl_crystal_colour            grey
_exptl_crystal_description       rod
_exptl_crystal_size_max          0.3388
_exptl_crystal_size_mid          0.0899
_exptl_crystal_size_min          0.0421
_refine_diff_density_max         1.301
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.083
_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     777
_refine_ls_number_reflns         10081
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1081P)^2^+2.3405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1800
_reflns_number_gt                7024
_reflns_number_total             10081
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc21667a.txt
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1514422