Compartmentalization of Incompatible Catalytic Transformations for Tandem Catalysis.
Lu, Jie; Dimroth, Jonas; Weck, Marcus; Journal of the American Chemical Society 137 (2015) 12984–12989; doi:10.1021/jacs.5b07257

data_4124557
_publ_section_title
;
 Compartmentalization of Incompatible Catalytic Transformations for Tandem
 Catalysis.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12984
_journal_page_last               12989
_journal_paper_doi               10.1021/jacs.5b07257
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C49 H32 Cl3 Co N4 O3'
_chemical_formula_weight         890.06
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                78.661(3)
_cell_angle_beta                 85.431(3)
_cell_angle_gamma                78.731(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1603(18)
_cell_length_b                   13.911(3)
_cell_length_c                   16.000(3)
_cell_measurement_reflns_used    3657
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.99
_cell_measurement_theta_min      2.57
_cell_volume                     1958.7(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18762
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        23.313
_diffrn_reflns_theta_max         23.313
_diffrn_reflns_theta_min         1.299
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.5229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       slab
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.023
_refine_diff_density_min         -1.348
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         5644
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.0926
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1669P)^2^+5.7051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2570
_refine_ls_wR_factor_ref         0.2935
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3697
_reflns_number_total             5644
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b07257_si_001.cif
_cod_data_source_block           14maw2h
_cod_depositor_comments          'Adding full bibliography for 4124557.cif.'
_cod_original_cell_volume        1958.8(7)
_cod_database_code               4124557
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.705
_shelx_estimated_absorpt_t_max   0.986
_shelx_res_checksum              92424
_shelx_hkl_checksum              76516