Reactivity of a T-shaped cobalt(I) pincer-complex.
Matveeva, Regina; Blasius, Clemens K.; Wadepohl, Hubert; Gade, Lutz H.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 6802–6810; doi:10.1039/d1dt00277e

data_7706967
_publ_section_title
;
 Reactivity of a T-shaped cobalt(I) pincer-complex.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6802
_journal_page_last               6810
_journal_paper_doi               10.1039/d1dt00277e
_journal_volume                  50
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C28 H31 Co N3 O2 S'
_chemical_formula_sum            'C28 H31 Co N3 O2 S'
_chemical_formula_weight         532.55
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_block_code                ga_rem8
_audit_creation_date             2020-06-02
_audit_creation_method
;
encif (version 1.113)

encifer (version_id = 274361.64)

Olex2 1.3
(compiled 2020.01.31 svn.r88ba2a3 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2021-01-14 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.3805(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.46816(18)
_cell_length_b                   10.86892(15)
_cell_length_c                   11.73210(18)
_cell_measurement_reflns_used    15774
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      70.8070
_cell_measurement_theta_min      3.7730
_cell_volume                     1334.46(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_publication_material
'encif (Wadepohl, 2009-19); encifer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SIR2019 (Giacovazzo et al., 2019)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -69.00  21.00   1.00    1.00    --    0.00 -57.00-150.00   90
  2  \w    -26.00  72.00   1.00    1.00    --    0.00  38.00-180.00   98
  3  \w    -21.00  69.00   1.00    1.00    --    0.00  57.00   0.00   90
  4  \w    -34.00  11.00   1.00    1.00    --   14.00 110.00  70.85   45
  5  \w    -32.00   7.00   1.00    1.00    --   18.00 114.00-117.18   39
  6  \w    -28.00   7.00   1.00    1.00    --   22.00 114.00-171.40   35
  7  \w      0.00  28.00   1.00    5.00    --   38.00  92.00 -86.47   28
  8  \w      6.00  33.00   1.00    5.00    --   42.00  88.00  67.82   27
  9  \w      6.00  34.00   1.00    5.00    --   42.00  87.00  -6.84   28
 10  \w      5.00  32.00   1.00    5.00    --   42.00  90.00 142.39   27
 11  \w     14.00  45.00   1.00    5.00    --   46.00  81.00  80.19   31
 12  \w     18.00  45.00   1.00    5.00    --   50.00  80.00-151.62   27
 13  \w     17.00  45.00   1.00    5.00    --   50.00  82.00-122.06   28
 14  \w     17.00  45.00   1.00    5.00    --   50.00  82.00 -74.08   28
 15  \w    -15.00  75.00   1.00    5.00    --   54.00 -57.00-120.00   90
 16  \w     24.00 124.00   1.00    5.00    --   54.00  77.00-150.00  100
 17  \w     24.00 124.00   1.00    5.00    --   54.00  77.00 -60.00  100
 18  \w      1.00  96.00   1.00    5.00    --   54.00 -99.00 150.00   95
 19  \w     24.00 124.00   1.00    5.00    --   54.00  77.00  30.00  100
 20  \w     24.00 124.00   1.00    5.00    --   54.00  77.00   0.00  100
 21  \w     24.00 124.00   1.00    5.00    --   54.00  77.00 -90.00  100
 22  \w     24.00 124.00   1.00    5.00    --   54.00  77.00 120.00  100
 23  \w     24.00 124.00   1.00    5.00    --   54.00  77.00-180.00  100
 24  \w    -18.00  80.00   1.00    5.00    --   54.00 -38.00 150.00   98
 25  \w     23.00 111.00   1.00    5.00    --   54.00-125.00  60.00   88
 26  \w     28.00 128.00   1.00    5.00    --   58.00  77.00 133.43  100
 27  \w     28.00 128.00   1.00    5.00    --   58.00  77.00 154.24  100
 28  \w     29.00 128.00   1.00    5.00    --   58.00  75.00 -34.66   99
 29  \w     31.00 127.00   1.00    5.00    --   58.00  71.00 104.80   96
 30  \w     28.00 128.00   1.00    5.00    --   58.00  77.00  54.88  100
 31  \w     34.00 131.00   1.00    5.00    --   62.00  73.00   8.81   97
 32  \w     39.00 130.00   1.00    5.00    --   62.00  66.00  -2.21   91
 33  \w     33.00 132.00   1.00    5.00    --   62.00  76.00-157.11   99
 34  \w     32.00 132.00   1.00    5.00    --   62.00  77.00  40.23  100
 35  \w     37.00 136.00   1.00    5.00    --   66.00  75.00-178.94   99
 36  \w     41.00 134.00   1.00    5.00    --   66.00  69.00  74.30   93
 37  \w     38.00 135.00   1.00    5.00    --   66.00  73.00 -59.43   97
 38  \w     44.00 134.00   1.00    5.00    --   66.00  62.00   3.71   90
 39  \w     37.00 136.00   1.00    5.00    --   66.00  76.00-131.72   99
 40  \w     45.00 138.00   1.00    5.00    --   70.00  69.00  15.35   93
 41  \w     41.00 140.00   1.00    5.00    --   70.00  75.00-115.49   99
 42  \w     49.00 139.00   1.00    5.00    --   70.00  56.00 164.69   90
 43  \w     49.00 139.00   1.00    5.00    --   70.00  58.00 108.55   90
 44  \w     50.00 138.00   1.00    5.00    --   70.00  59.00 172.02   88
 45  \w     44.00 144.00   1.00    5.00    --   74.00  77.00 -99.65  100
 46  \w     57.00 147.00   1.00    5.00    --   78.00  56.00  83.50   90
 47  \w     59.00 153.00   1.00   15.00    --   82.00  48.00 -32.19   94
 48  \w     56.00 154.00   1.00   15.00    --   82.00  38.00  43.68   98
 49  \w     63.00 157.00   1.00   15.00    --   86.00  47.00 -36.41   94
 50  \w     64.00 156.00   1.00   15.00    --   86.00  50.00  92.06   92
 51  \w     60.00 155.00   1.00   15.00    --   86.00  70.00  17.17   95
 52  \w     62.00 159.00   1.00   15.00    --   90.00  73.00-155.63   97
 53  \w     71.00 165.00   1.00   15.00    --   94.00  46.00-146.14   94
 54  \w     78.00 178.00   1.00   15.00    --  108.00  77.00  90.00  100
 55  \w     85.00 175.00   1.00   15.00    --  108.00  64.00 120.00   90
 56  \w     78.00 178.00   1.00   15.00    --  108.00  77.00 -30.00  100
 57  \w     78.00 178.00   1.00   15.00    --  108.00  77.00  60.00  100
 58  \w     36.00 109.00   1.00   15.00    --  108.00 -92.00 150.00   73
 59  \w     78.00 178.00   1.00   15.00    --  108.00  77.00-120.00  100
 60  \w     82.00 178.00   1.00   15.00    --  108.00  38.00 120.00   96
 61  \w     82.00 178.00   1.00   15.00    --  108.00  38.00-180.00   96
 62  \w     78.00 178.00   1.00   15.00    --  108.00  77.00-180.00  100
 63  \w     85.00 175.00   1.00   15.00    --  108.00  64.00-150.00   90
 64  \w     83.00 176.00   1.00   15.00    --  108.00  69.00-134.59   93
 65  \w     82.00 178.00   1.00   15.00    --  108.00  38.00   0.00   96
 66  \w     78.00 178.00   1.00   15.00    --  108.00  77.00 -60.00  100
 67  \w     85.00 175.00   1.00   15.00    --  108.00  64.00  30.00   90
 68  \w     85.00 175.00   1.00   15.00    --  108.00  64.00 -30.00   90
 69  \w     85.00 175.00   1.00   15.00    --  108.00  64.00 -60.00   90
 70  \w     38.00 138.00   1.00   15.00    --  108.00 -77.00-120.00  100
 71  \w     85.00 175.00   1.00   15.00    --  108.00  64.00-180.00   90
 72  \w     85.00 175.00   1.00   15.00    --  108.00  64.00   0.00   90
 73  \w     85.00 175.00   1.00   15.00    --  108.00  64.00  90.00   90
 74  \w     85.00 175.00   1.00   15.00    --  108.00  64.00 150.00   90
 75  \w     85.00 175.00   1.00   15.00    --  108.00  64.00  60.00   90
 76  \w     78.00 178.00   1.00   15.00    --  108.00  77.00 150.00  100
 77  \w     85.00 175.00   1.00   15.00    --  108.00  64.00-120.00   90
 78  \w     41.00 131.00   1.00   15.00    --  108.00 -64.00  60.00   90
 79  \w     82.00 178.00   1.00   15.00    --  108.00  38.00 150.00   96
 80  \w     78.00 178.00   1.00   15.00    --  108.00  77.00   0.00  100
 81  \w     78.00 178.00   1.00   15.00    --  108.00  77.00 -90.00  100
 82  \w     36.00 113.00   1.00   15.00    --  108.00-111.00  30.00   77
 83  \w     78.00 178.00   1.00   15.00    --  108.00  77.00  30.00  100
 84  \w     36.00 109.00   1.00   15.00    --  108.00 -92.00  60.00   73
 85  \w     85.00 175.00   1.00   15.00    --  108.00  64.00 -90.00   90
 86  \w     36.00 113.00   1.00   15.00    --  108.00-111.00 -90.00   77
 87  \w     78.00 178.00   1.00   15.00    --  108.00  77.00 120.00  100
 88  \w     78.00 178.00   1.00   15.00    --  108.00  77.00-150.00  100
 89  \w     38.00 130.00   1.00   15.00    --  108.00 -50.00 150.00   92
 90  \f      0.00 120.00   1.00    1.00   0.93   0.00 -40.00    --   120
 91  \f      0.00 120.00   1.00    1.00  -0.93   0.00  40.00    --   120
 92  \f      0.00 120.00   1.00    1.00 -46.10   0.00 -60.00    --   120
 93  \f      0.00 120.00   1.00    1.00 -48.23   0.00 -40.00    --   120
 94  \f      0.00 120.00   1.00    1.00  -0.70   0.00 -60.00    --   120
 95  \f      0.00 120.00   1.00    1.00  48.23   0.00  40.00    --   120
 96  \f      0.00 120.00   1.00    5.00   5.77  54.00 -40.00    --   120
 97  \f    240.00 360.00   1.00    5.00  54.93  54.00 -40.00    --   120
 98  \f      0.00 120.00   1.00    5.00  53.30  54.00 -60.00    --   120
 99  \f    120.00 240.00   1.00    5.00  54.70  54.00  60.00    --   120
100  \f    240.00 360.00   1.00    5.00  53.07  54.00  40.00    --   120
101  \f      0.00 120.00   1.00    5.00  54.70  54.00  60.00    --   120
102  \f      0.00 120.00   1.00    5.00 100.10  54.00  60.00    --   120
103  \f    120.00 240.00   1.00    5.00   5.77  54.00 -40.00    --   120
104  \f    120.00 240.00   1.00    5.00  53.30  54.00 -60.00    --   120
105  \f      0.00 120.00   1.00    5.00   7.90  54.00 -60.00    --   120
106  \f    120.00 240.00   1.00    5.00   7.90  54.00 -60.00    --   120
107  \w     24.00 124.00   1.00    5.00    --   54.00  77.00 -30.00  100
108  \f      0.00 120.00   1.00    5.00  53.07  54.00  40.00    --   120
109  \f    120.00 240.00   1.00    5.00 100.10  54.00  60.00    --   120
110  \f    120.00 240.00   1.00    5.00  53.07  54.00  40.00    --   120
111  \f      0.00  66.00   1.00    5.00 102.23  54.00  40.00    --    66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Agilent SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0237723000
_diffrn_orient_matrix_UB_12      0.0172807000
_diffrn_orient_matrix_UB_13      0.1291424000
_diffrn_orient_matrix_UB_21      0.0076408000
_diffrn_orient_matrix_UB_22      0.1401927000
_diffrn_orient_matrix_UB_23      -0.0170063000
_diffrn_orient_matrix_UB_31      -0.1451612000
_diffrn_orient_matrix_UB_32      0.0101936000
_diffrn_orient_matrix_UB_33      0.0171565000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            56927
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.339
_diffrn_reflns_theta_min         3.769
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.000
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
 a multifaceted crystal model (Busing & Levy, 1957).
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       plate
_exptl_crystal_F_000             558
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details
;
 Flack x determined using 1897 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.030(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         5132
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0390P)^2^+0.2520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0764
_reflns_Friedel_coverage         0.883
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                4614
_reflns_number_total             5132
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00277e2.cif
_cod_data_source_block           ga_rem8
_cod_depositor_comments
'Adding full bibliography for 7706966--7706972.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7706967
_audit_block_refno               3669
_audit_block_usercomment         'rm39 orange plate'
_chemical_oxdiff_usercomment     'rm39 orange plate'
_shelx_estimated_absorpt_t_max   0.585
_shelx_estimated_absorpt_t_min   0.585
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_shelxl_version_number           2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C16(H16), C17(H17), C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C24(H24), C25(H25),
 C26(H26), C27(H27), C28(H28)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C)
;
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.356
_oxdiff_exptl_absorpt_empirical_full_min 0.771
_shelx_res_checksum              7949