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_1559244
_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            'C21 H34 Co N2 O6 P'
_chemical_formula_weight         500.40
_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                 91.117(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.748(2)
_cell_length_b                   8.4442(11)
_cell_length_c                   16.239(2)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      2.30
_cell_volume                     2433.2(5)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0321
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35770
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.295
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       needle
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.397
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.106
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         5865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0380P)^2^+0.8953P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0737
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5035
_reflns_number_total             5865
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cy00876a2.cif
_cod_data_source_block           AX1652
_cod_depositor_comments
'Adding full bibliography for 1559240--1559245.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559244
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              92752