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_7118696
_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_absolute_configuration unk
_chemical_formula_moiety         'C38 H51 Co N2 O'
_chemical_formula_sum            'C38 H51 Co N2 O'
_chemical_formula_weight         610.78
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_Hall           'A 2 -2ab'
_space_group_name_H-M_alt        'A e a 2'
_symmetry_Int_Tables_number      41
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A e a 2'
_audit_creation_date             2015-07-30
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-07-31 deposited with the CCDC.
2015-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.5831(6)
_cell_length_b                   17.9998(5)
_cell_length_c                   16.1483(4)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.74
_cell_measurement_theta_min      4.13
_cell_volume                     6854.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR 92 (Giacavazzo, 1993)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.8804
_diffrn_measured_fraction_theta_max 0.8804
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_av_unetI/netI     0.1020
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19214
_diffrn_reflns_theta_full        66.7338
_diffrn_reflns_theta_max         66.73
_diffrn_reflns_theta_min         3.75
_exptl_absorpt_coefficient_mu    4.143
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.1836
_exptl_crystal_description       shard
_exptl_crystal_F_000             2611.2600
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.3840
_refine_diff_density_min         -0.6016
_refine_diff_density_rms         0.0910
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.004(5)
_refine_ls_d_res_high            0.8391
_refine_ls_d_res_low             11.7916
_refine_ls_goodness_of_fit_ref   0.9884
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    76
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9884
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.1465
_refine_ls_shift/su_mean         0.0107
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0946P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1448
_reflns_Friedel_coverage         0.762
_reflns_limit_h_max              28
_reflns_limit_h_min              -28
_reflns_limit_k_max              21
_reflns_limit_k_min              -21
_reflns_limit_l_max              18
_reflns_limit_l_min              -18
_reflns_number_gt                4632
_reflns_number_total             5364
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c5cc06756a2.cif
_cod_data_source_block           cb1
_cod_depositor_comments
;

2018-01-25
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_Hall     ' A 2 -2ab'
_cod_original_formula_moiety     '0.5(C38 H51 Co N2 O)'
_cod_original_formula_sum        'C19 H25.5 Co0.5 N O0.5'
_cod_original_formula_units_Z    16
_cod_original_formula_weight     305.39
_cod_database_code               7118696
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates and stretchable bonds:
 C11(H11), C14(H14), C23(H23), C26(H26)
2.b Me refined as rotating group with stretchable bonds:
 C12(H12a,H12b,H12c), C13(H13a,H13b,H13c), C15(H15a,H15b,H15c), C16(H16a,H16b,
 H16c), C24(H24a,H24b,H24c), C25(H25a,H25b,H25c), C27(H27a,H27b,H27c), C28(H28a,
 H28b,H28c), C34(H34a,H34b,H34c), C35(H35a,H35b,H35c), C36(H36a,H36b,H36c),
 C37(H37a,H37b,H37c), C38(H38a,H38b,H38c)
2.c Aromatic/amide H refined with riding coordinates and stretchable bonds:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21)
;
_olex2_submission_special_instructions 'No special instructions were received'