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_7706969
_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         'C25 H35 Co N3 O3 Si'
_chemical_formula_sum            'C25 H35 Co N3 O3 Si'
_chemical_formula_weight         512.58
_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     iterative
_atom_sites_solution_secondary   difmap
_audit_block_code                ga_rm9
_audit_creation_date             2020-07-03
_audit_creation_method
;
encif (version 1.114)

encifer (version_id = 274361.64)

Olex2 1.3
(compiled 2020.06.28 svn.raecde09 for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2021-01-14 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.139(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4793(2)
_cell_length_b                   14.5506(3)
_cell_length_c                   16.9441(4)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      69.2970
_cell_measurement_theta_min      4.0010
_cell_volume                     2583.13(9)
_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    'SUPERFLIP (Palatinus, 2007-2009)'
_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 0.997
_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    -30.00  70.00   1.00    4.00    --    0.00  77.00 150.00  100
  2  \w    -72.00  26.00   1.00    4.00    --    0.00 -38.00-180.00   98
  3  \w    -72.00  26.00   1.00    4.00    --    0.00 -38.00 -30.00   98
  4  \w    -40.00   3.00   1.00    4.00    --   14.00 119.00   0.60   43
  5  \w    -32.00  13.00   1.00    4.00    --   14.00 107.00 -75.74   45
  6  \w    -22.00  11.00   1.00    4.00    --   26.00 110.00-167.39   33
  7  \w    -29.00  -3.00   1.00   10.00    --   30.00 127.00  93.06   26
  8  \w     -1.00  26.00   1.00   10.00    --   38.00  94.00 179.30   27
  9  \w      5.00  32.00   1.00   10.00    --   42.00  90.00-130.05   27
 10  \w      5.00  32.00   1.00   10.00    --   42.00  90.00  63.78   27
 11  \w     12.00  38.00   1.00   10.00    --   46.00  84.00  79.23   26
 12  \w     13.00  40.00   1.00   10.00    --   46.00  83.00-175.86   27
 13  \w     12.00  38.00   1.00   10.00    --   46.00  84.00 -53.05   26
 14  \w     13.00  40.00   1.00   10.00    --   46.00  83.00  13.76   27
 15  \w     17.00  42.00   1.00   10.00    --   50.00  82.00 130.81   25
 16  \w     17.00  42.00   1.00   10.00    --   50.00  82.00 178.15   25
 17  \w     18.00  43.00   1.00   10.00    --   50.00  81.00 111.26   25
 18  \w     18.00  43.00   1.00   10.00    --   50.00  81.00 -95.08   25
 19  \w     18.00  43.00   1.00   10.00    --   50.00  81.00 158.11   25
 20  \w     39.00  96.00   1.00   10.00    --   54.00 -99.00-180.00   57
 21  \w     26.00  51.00   1.00   10.00    --   54.00  76.00 -33.70   25
 22  \w      2.00  36.00   1.00   10.00    --   54.00 -99.00-180.00   34
 23  \w     24.00  94.00   1.00   10.00    --   54.00-125.00-180.00   70
 24  \w    -14.00  74.00   1.00   10.00    --   54.00 -57.00 -90.00   88
 25  \w    -15.00  66.00   1.00   10.00    --   54.00 -57.00   0.00   81
 26  \w     24.00  51.00   1.00   10.00    --   54.00  77.00  30.00   27
 27  \w     27.00  54.00   1.00   10.00    --   54.00  77.00-120.00   27
 28  \w     25.00  50.00   1.00   10.00    --   54.00  77.00  90.00   25
 29  \w     29.00  56.00   1.00   10.00    --   54.00  77.00  60.00   27
 30  \w     27.00  54.00   1.00   10.00    --   54.00  77.00 -60.00   27
 31  \w     31.00  56.00   1.00   10.00    --   58.00  73.00 141.37   25
 32  \w     33.00  60.00   1.00   10.00    --   58.00  70.00  84.67   27
 33  \w     30.00  58.00   1.00   10.00    --   58.00  76.00 -11.99   28
 34  \w     29.00  56.00   1.00   10.00    --   58.00  76.00  90.88   27
 35  \w     29.00  56.00   1.00   10.00    --   58.00  76.00 104.02   27
 36  \w     92.00 120.00   1.00   10.00    --   58.00  77.00 -87.79   28
 37  \w     31.00  58.00   1.00   10.00    --   58.00  77.00-133.26   27
 38  \w     30.00  57.00   1.00   10.00    --   58.00  75.00  40.19   27
 39  \w     37.00  64.00   1.00   10.00    --   58.00  75.00 150.52   27
 40  \w     30.00  57.00   1.00   10.00    --   58.00  75.00-173.70   27
 41  \w     30.00  57.00   1.00   10.00    --   58.00  77.00 -87.79   27
 42  \w     28.00  55.00   1.00   10.00    --   58.00  77.00  10.26   27
 43  \w     30.00  55.00   1.00   10.00    --   58.00  76.00-163.54   25
 44  \w     82.00 107.00   1.00   10.00    --   58.00  76.00 104.02   25
 45  \w     87.00 114.00   1.00   10.00    --   62.00  74.00  56.02   27
 46  \w     43.00  70.00   1.00   10.00    --   62.00  74.00 -66.05   27
 47  \w     35.00  70.00   1.00   10.00    --   62.00  74.00  56.02   35
 48  \w     33.00  80.00   1.00   10.00    --   62.00  75.00-169.67   47
 49  \w     34.00  60.00   1.00   10.00    --   62.00  76.00 -97.98   26
 50  \w     36.00  63.00   1.00   10.00    --   62.00  76.00 129.24   27
 51  \w     48.00  73.00   1.00   10.00    --   62.00  66.00  27.70   25
 52  \w     40.00  67.00   1.00   10.00    --   66.00  76.00  46.74   27
 53  \w    104.00 133.00   1.00   10.00    --   66.00  68.00   8.48   29
 54  \w     47.00  82.00   1.00   10.00    --   66.00  56.00 -48.36   35
 55  \w     45.00  72.00   1.00   10.00    --   66.00  68.00-131.69   27
 56  \w     90.00 120.00   1.00   10.00    --   66.00  56.00 -48.36   30
 57  \w     41.00  68.00   1.00   10.00    --   66.00  76.00-116.73   27
 58  \w     42.00  98.00   1.00   10.00    --   66.00  68.00   8.48   56
 59  \w     36.00  63.00   1.00   10.00    --   66.00  77.00 161.92   27
 60  \w     37.00  64.00   1.00   10.00    --   66.00  76.00  36.97   27
 61  \w     43.00  99.00   1.00   10.00    --   66.00  68.00 101.23   56
 62  \w     42.00  69.00   1.00   10.00    --   70.00  73.00 -53.82   27
 63  \w     50.00  77.00   1.00   10.00    --   70.00  62.00 124.85   27
 64  \w     51.00  76.00   1.00   10.00    --   74.00  68.00 130.21   25
 65  \w     50.00 143.00   1.00   10.00    --   74.00  71.00-124.90   93
 66  \w     47.00  74.00   1.00   10.00    --   74.00  71.00-150.74   27
 67  \w     51.00  85.00   1.00   10.00    --   78.00  74.00 155.72   34
 68  \w     48.00  75.00   1.00   10.00    --   78.00  77.00  24.00   27
 69  \w     54.00 123.00   1.00   10.00    --   78.00  68.00 -55.71   69
 70  \w     52.00  86.00   1.00   10.00    --   78.00  70.00  49.45   34
 71  \w     51.00  82.00   1.00   10.00    --   78.00  73.00 143.40   31
 72  \w     48.00  86.00   1.00   10.00    --   78.00  77.00  70.46   38
 73  \w     52.00 132.00   1.00   20.00    --   82.00  77.00  48.37   80
 74  \w     53.00  79.00   1.00   20.00    --   82.00  76.00 121.01   26
 75  \w     60.00 152.00   1.00   20.00    --   82.00  46.00  -8.46   92
 76  \w     59.00  99.00   1.00   20.00    --   86.00  71.00  78.40   40
 77  \w     58.00 119.00   1.00   20.00    --   86.00  74.00 154.65   61
 78  \w     70.00  97.00   1.00   20.00    --   86.00  64.00-134.82   27
 79  \w     64.00  91.00   1.00   20.00    --   86.00  50.00 -76.45   27
 80  \w     62.00 113.00   1.00   20.00    --   90.00  76.00 113.07   51
 81  \w     60.00  86.00   1.00   20.00    --   90.00  77.00-164.22   26
 82  \w    111.00 138.00   1.00   20.00    --   94.00  76.00   4.24   27
 83  \w     65.00  96.00   1.00   20.00    --   94.00  76.00   4.24   31
 84  \w     71.00  97.00   1.00   20.00    --   98.00  74.00-174.57   26
 85  \w    115.00 172.00   1.00   20.00    --  102.00  75.00  -0.37   57
 86  \w     73.00 101.00   1.00   20.00    --  102.00  75.00  -0.37   28
 87  \w     79.00 111.00   1.00   20.00    --  102.00  65.00 -62.74   32
 88  \w     85.00 111.00   1.00   20.00    --  108.00  64.00 -30.00   26
 89  \w    116.00 178.00   1.00   20.00    --  108.00  77.00 120.00   62
 90  \w     84.00 109.00   1.00   20.00    --  108.00  38.00   0.00   25
 91  \w     79.00 104.00   1.00   20.00    --  108.00  77.00 120.00   25
 92  \w     36.00 106.00   1.00   20.00    --  108.00 -92.00  30.00   70
 93  \w     86.00 113.00   1.00   20.00    --  108.00  64.00-150.00   27
 94  \w     85.00 171.00   1.00   20.00    --  108.00  64.00-180.00   86
 95  \w     40.00 108.00   1.00   20.00    --  108.00 -92.00-180.00   68
 96  \w     79.00 106.00   1.00   20.00    --  108.00  77.00   0.00   27
 97  \w     76.00 108.00   1.00   20.00    --  108.00-111.00 150.00   32
 98  \w    115.00 166.00   1.00   20.00    --  108.00  64.00 150.00   51
 99  \w     85.00 112.00   1.00   20.00    --  108.00  64.00 150.00   27
100  \w     87.00 129.00   1.00   20.00    --  108.00  64.00 120.00   42
101  \w     88.00 177.00   1.00   20.00    --  108.00  54.00-143.72   89
102  \w     84.00 154.00   1.00   20.00    --  108.00  42.00 -62.45   70
103  \w     83.00 132.00   1.00   20.00    --  108.00  38.00 -90.00   49
104  \w     86.00 146.00   1.00   20.00    --  108.00  64.00  30.00   60
105  \w     69.00 113.00   1.00   20.00    --  108.00-111.00   0.00   44
106  \w     85.00 111.00   1.00   20.00    --  108.00  64.00  60.00   26
107  \w     78.00 177.00   1.00   20.00    --  108.00  77.00 -30.00   99
108  \w    146.00 173.00   1.00   20.00    --  108.00  77.00  90.00   27
109  \w     78.00 105.00   1.00   20.00    --  108.00  77.00  90.00   27
110  \w     78.00 104.00   1.00   20.00    --  108.00  77.00 -90.00   26
111  \w     85.00 167.00   1.00   20.00    --  108.00  64.00 -90.00   82
112  \w     86.00 170.00   1.00   20.00    --  108.00  64.00 -60.00   84
113  \w     81.00 174.00   1.00   20.00    --  108.00  77.00  60.00   93
114  \w     81.00 108.00   1.00   20.00    --  108.00  77.00-180.00   27
115  \w    133.00 166.00   1.00   20.00    --  108.00  77.00-120.00   33
116  \w     82.00 115.00   1.00   20.00    --  108.00  38.00  60.00   33
117  \w     79.00 104.00   1.00   20.00    --  108.00  77.00-120.00   25
118  \w     79.00 104.00   1.00   20.00    --  108.00  77.00 -60.00   25
119  \w     79.00 104.00   1.00   20.00    --  108.00  77.00-150.00   25
120  \w     91.00 135.00   1.00   20.00    --  108.00 -77.00-150.00   44
121  \w     41.00  73.00   1.00   20.00    --  108.00 -77.00-150.00   32
122  \w     78.00 178.00   1.00   20.00    --  108.00  77.00  30.00  100
123  \w     41.00 131.00   1.00   20.00    --  108.00 -64.00  30.00   90
124  \w     78.00 104.00   1.00   20.00    --  108.00  77.00 150.00   26
125  \w     68.00 107.00   1.00   20.00    --  108.00-111.00 -90.00   39
126  \w     86.00 174.00   1.00   20.00    --  108.00  64.00  90.00   88
127  \w     86.00 111.00   1.00   20.00    --  108.00  64.00-120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0263807000
_diffrn_orient_matrix_UB_12      0.0104016000
_diffrn_orient_matrix_UB_13      0.0886686000
_diffrn_orient_matrix_UB_21      0.0692881000
_diffrn_orient_matrix_UB_22      0.0934105000
_diffrn_orient_matrix_UB_23      0.0005069000
_diffrn_orient_matrix_UB_31      -0.1269690000
_diffrn_orient_matrix_UB_32      0.0487421000
_diffrn_orient_matrix_UB_33      -0.0202099000
_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_R_equivalents  0.0775
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            60453
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.148
_diffrn_reflns_theta_min         2.608
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.895
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.548
_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            'translucent light brown'
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       needle
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.018
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
;
 Flack x determined using 2805 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.029(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         9887
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0558P)^2^+0.4251P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1131
_reflns_Friedel_coverage         0.905
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                7831
_reflns_number_total             9887
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00277e2.cif
_cod_data_source_block           ga_rem9
_cod_depositor_comments
'Adding full bibliography for 7706966--7706972.cif.'
_cod_original_cell_volume        2583.14(11)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7706969
_audit_block_refno               3592
_audit_block_usercomment         'rm14, needle, brown'
_shelx_estimated_absorpt_t_max   0.901
_shelx_estimated_absorpt_t_min   0.499
_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), C51(H51), C66(H66), C67(H67), C70(H70)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C15(H15A,H15B), C52(H52A,H52B), C65(H65A,H65B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C54(H54), C57(H57),
 C58(H58), C59(H59), C60(H60), C63(H63)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C50(H50A,H50B,H50C), C68(H68A,
 H68B,H68C), C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C),
 C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C)
;
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.175
_oxdiff_exptl_absorpt_empirical_full_min 0.868
_shelx_res_checksum              34897