CpCo(i) precatalysts for [2 + 2 + 2] cycloaddition reactions: synthesis and reactivity
Fischer, Fabian; Pientka, Tobias; Jiao, Haijun; Spannenberg, Anke; Hapke, Marko; Catalysis Science & Technology 10 (2020) 8005–8014; doi:10.1039/D0CY00876A

data_1559242
_publ_section_title
;
 CpCo(i) precatalysts for [2 + 2 + 2] cycloaddition reactions: synthesis
 and reactivity
;
_journal_issue                   23
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              8005
_journal_page_last               8014
_journal_paper_doi               10.1039/D0CY00876A
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C27 H40 Co O6 P'
_chemical_formula_weight         550.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-10-02 deposited with the CCDC.	2020-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.0410(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3420(4)
_cell_length_b                   12.6826(6)
_cell_length_c                   22.4709(10)
_cell_measurement_reflns_used    9754
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.65
_cell_measurement_theta_min      2.82
_cell_volume                     2658.6(2)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            47801
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         1.815
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       'part of a needle'
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.495
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.141
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         5793
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0236P)^2^+2.5938P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0766
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5321
_reflns_number_total             5793
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cy00876a2.cif
_cod_data_source_block           AX1106
_cod_depositor_comments
'Adding full bibliography for 1559240--1559245.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559242
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              6710