Cp*Co(IPr): synthesis and reactivity of an unsaturated Co(i) complex.
Andjaba, John M.; Tye, Jesse W.; Yu, Pony; Pappas, Iraklis; Bradley, Christopher A.; Chemical communications (Cambridge, England) 52 (2016) 2469–2472; doi:10.1039/c5cc06756a

data_7118695
_publ_section_title
;
 Cp*Co(IPr): synthesis and reactivity of an unsaturated Co(i) complex.
;
_journal_issue                   12
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2469
_journal_page_last               2472
_journal_paper_doi               10.1039/c5cc06756a
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         '2(C37 H51 Co N2), C5 H12'
_chemical_formula_sum            'C79 H114 Co2 N4'
_chemical_formula_weight         1237.60
_chemical_name_systematic
;
 ?
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-07-31 deposited with the CCDC.
2015-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.0320(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   18.6473(6)
_cell_length_c                   23.0752(8)
_cell_measurement_reflns_used    9117
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.78
_cell_measurement_theta_min      2.49
_cell_volume                     7266.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP 3 (Farraguia, 1997)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR 92 (Giacavazzo, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER APEX2 CCD'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            251891
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.070
_diffrn_reflns_theta_min         2.145
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_description       Columnar
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.348
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_refine_diff_density_max         1.837
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_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     836
_refine_ls_number_reflns         25350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0692P)^2^+9.6888P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1537
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18424
_reflns_number_total             25350
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc06756a2.cif
_cod_data_source_block           cb2
_cod_database_code               7118695
_shelx_estimated_absorpt_t_min   0.845
_shelx_estimated_absorpt_t_max   0.946
_shelxl_version_number           2014-3
_shelx_res_checksum              45986