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_7706966
_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         'C23 H26 Co N3 O3'
_chemical_formula_sum            'C23 H26 Co N3 O3'
_chemical_formula_weight         451.40
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_block_code                co_cbl30
_audit_creation_date             2019-12-19
_audit_creation_method
;
encif (version 1.111)

encifer (version_id = 270009.64)

Olex2 1.3
(compiled 2019.11.22 svn.r41b7951 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2021-01-14 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   6.15132(13)
_cell_length_b                   19.7189(3)
_cell_length_c                   52.8650(9)
_cell_measurement_reflns_used    23265
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      67.5870
_cell_measurement_theta_min      3.3820
_cell_volume                     6412.4(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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_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 0.989
_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    -21.00  69.00   1.00    2.50    --    0.00  57.00-180.00   90
  2  \w    -26.00  72.00   1.00    2.50    --    0.00  38.00 -90.00   98
  3  \w    -26.00  72.00   1.00    2.50    --    0.00  38.00   0.00   98
  4  \w    -70.00  30.00   1.00    2.50    --    0.00 -77.00 -60.00  100
  5  \w    -33.00  12.00   1.00    2.50    --   14.00 108.00  48.13   45
  6  \w    -18.00  17.00   1.00    2.50    --   26.00 103.00  94.38   35
  7  \w    -10.00  17.00   1.00    7.50    --   34.00 104.00 -77.09   27
  8  \w     -2.00  24.00   1.00    7.50    --   38.00  96.00  25.93   26
  9  \w      5.00  32.00   1.00    7.50    --   42.00  90.00-129.42   27
 10  \w      5.00  32.00   1.00    7.50    --   42.00  90.00  60.30   27
 11  \w      6.00  33.00   1.00    7.50    --   42.00  88.00 140.52   27
 12  \w     12.00  38.00   1.00    7.50    --   46.00  84.00  78.04   26
 13  \w     12.00  38.00   1.00    7.50    --   46.00  84.00-163.79   26
 14  \w     18.00  45.00   1.00    7.50    --   50.00  80.00 -32.40   27
 15  \w     17.00  45.00   1.00    7.50    --   50.00  82.00-174.45   28
 16  \w     19.00  45.00   1.00    7.50    --   50.00  79.00 -49.40   26
 17  \w     24.00 124.00   1.00    7.50    --   54.00  77.00 -67.98  100
 18  \w     24.00 124.00   1.00    7.50    --   54.00  77.00  30.00  100
 19  \w     23.00 111.00   1.00    7.50    --   54.00-125.00-150.00   88
 20  \w      1.00  96.00   1.00    7.50    --   54.00 -99.00-120.00   95
 21  \w    -16.00  84.00   1.00    7.50    --   54.00 -77.00   0.00  100
 22  \w     24.00 124.00   1.00    7.50    --   54.00  77.00-160.24  100
 23  \w     24.00 124.00   1.00    7.50    --   54.00  77.00  60.00  100
 24  \w     24.00 124.00   1.00    7.50    --   54.00  77.00   0.00  100
 25  \w     28.00 128.00   1.00    7.50    --   58.00  77.00 -96.06  100
 26  \w     29.00 128.00   1.00    7.50    --   58.00  76.00  70.43   99
 27  \w     29.00 128.00   1.00    7.50    --   58.00  76.00 -99.98   99
 28  \w     29.00 128.00   1.00    7.50    --   58.00  76.00 115.75   99
 29  \w     30.00 127.00   1.00    7.50    --   58.00  73.00 136.14   97
 30  \w     32.00 127.00   1.00    7.50    --   58.00  70.00  15.77   95
 31  \w     29.00 128.00   1.00    7.50    --   58.00  75.00-164.37   99
 32  \w     32.00 127.00   1.00    7.50    --   58.00  70.00  97.34   95
 33  \w     33.00 132.00   1.00    7.50    --   62.00  76.00 139.32   99
 34  \w     35.00 131.00   1.00    7.50    --   62.00  71.00  59.58   96
 35  \w     33.00 132.00   1.00    7.50    --   62.00  75.00-167.74   99
 36  \w     36.00 136.00   1.00    7.50    --   66.00  77.00  65.06  100
 37  \w     37.00 136.00   1.00    7.50    --   66.00  75.00  91.73   99
 38  \w     36.00 136.00   1.00    7.50    --   66.00  77.00 106.20  100
 39  \w     39.00 135.00   1.00    7.50    --   66.00  71.00 -53.79   96
 40  \w     36.00 136.00   1.00    7.50    --   66.00  77.00  21.78  100
 41  \w     36.00 136.00   1.00    7.50    --   66.00  77.00-128.27  100
 42  \w     39.00 135.00   1.00    7.50    --   66.00  72.00 -77.76   96
 43  \w     37.00 136.00   1.00    7.50    --   66.00  76.00 133.12   99
 44  \w     37.00 136.00   1.00    7.50    --   66.00  75.00  -0.36   99
 45  \w     41.00 140.00   1.00    7.50    --   70.00  76.00  48.73   99
 46  \w     42.00 140.00   1.00    7.50    --   70.00  74.00 -33.22   98
 47  \w     42.00 102.00   1.00    7.50    --   70.00  74.00-177.60   60
 48  \w     40.00  66.00   1.00    7.50    --   70.00  77.00 152.25   26
 49  \w     42.00  75.00   1.00    7.50    --   70.00  75.00 -62.63   33
 50  \w     43.00 129.00   1.00    7.50    --   70.00  74.00 109.79   86
 51  \w     45.00  71.00   1.00    7.50    --   74.00  75.00-137.78   26
 52  \w     45.00  71.00   1.00    7.50    --   74.00  76.00-171.91   26
 53  \w     49.00 140.00   1.00    7.50    --   74.00  69.00 -11.74   91
 54  \w     44.00  70.00   1.00    7.50    --   74.00  77.00 -95.14   26
 55  \w    118.00 144.00   1.00    7.50    --   74.00  77.00 -95.14   26
 56  \w     47.00  72.00   1.00    7.50    --   74.00  74.00  59.06   25
 57  \w     46.00  77.00   1.00    7.50    --   74.00  73.00   9.99   31
 58  \w     45.00  72.00   1.00    7.50    --   74.00  75.00 128.16   27
 59  \w     46.00  72.00   1.00    7.50    --   74.00  76.00  90.74   26
 60  \w     46.00  71.00   1.00    7.50    --   74.00  75.00 155.29   25
 61  \w     59.00  86.00   1.00    7.50    --   78.00  72.00-117.23   27
 62  \w     50.00  78.00   1.00    7.50    --   78.00  74.00  18.10   28
 63  \w     52.00  84.00   1.00    7.50    --   78.00  70.00  78.18   32
 64  \w     55.00  93.00   1.00   15.00    --   82.00  71.00-104.56   38
 65  \w     58.00  85.00   1.00   15.00    --   82.00  69.00-143.09   27
 66  \w     64.00  91.00   1.00   15.00    --   82.00  68.00  57.94   27
 67  \w     56.00  81.00   1.00   15.00    --   82.00  71.00 141.11   25
 68  \w     56.00  83.00   1.00   15.00    --   82.00  72.00 144.83   27
 69  \w     62.00  87.00   1.00   15.00    --   82.00  60.00 115.16   25
 70  \w     53.00  79.00   1.00   15.00    --   82.00  76.00  29.26   26
 71  \w     57.00  82.00   1.00   15.00    --   86.00  77.00 146.03   25
 72  \w     64.00 153.00   1.00   15.00    --   86.00  61.00-103.98   89
 73  \w     69.00  96.00   1.00   15.00    --   86.00  75.00-179.75   27
 74  \w     57.00  83.00   1.00   15.00    --   86.00  75.00  -8.13   26
 75  \w    103.00 142.00   1.00   15.00    --   86.00  77.00  66.62   39
 76  \w     57.00  84.00   1.00   15.00    --   86.00  77.00  66.62   27
 77  \w     63.00  88.00   1.00   15.00    --   86.00  68.00 124.04   25
 78  \w     57.00  83.00   1.00   15.00    --   86.00  75.00 100.18   26
 79  \w     62.00 122.00   1.00   15.00    --   86.00  71.00 -32.94   60
 80  \w     62.00  89.00   1.00   15.00    --   86.00  70.00 169.12   27
 81  \w     60.00  86.00   1.00   15.00    --   90.00  77.00 -79.13   26
 82  \w     60.00  89.00   1.00   15.00    --   90.00  77.00 170.74   29
 83  \w     64.00  93.00   1.00   15.00    --   90.00  72.00 -64.48   29
 84  \w     70.00  97.00   1.00   15.00    --   90.00  59.00-152.63   27
 85  \w     66.00  93.00   1.00   15.00    --   90.00  71.00 -86.02   27
 86  \w     65.00  91.00   1.00   15.00    --   94.00  76.00  26.61   26
 87  \w     74.00 161.00   1.00   15.00    --   94.00  59.00-115.01   87
 88  \w     69.00  94.00   1.00   15.00    --   94.00  70.00  61.20   25
 89  \w     69.00  96.00   1.00   15.00    --   94.00  77.00  -7.07   27
 90  \w     72.00 162.00   1.00   15.00    --   94.00  63.00  90.86   90
 91  \w     70.00  97.00   1.00   15.00    --   94.00  68.00  49.67   27
 92  \w     71.00 110.00   1.00   15.00    --   94.00  67.00  76.53   39
 93  \w     67.00 125.00   1.00   15.00    --   94.00  74.00  31.84   58
 94  \w     66.00  91.00   1.00   15.00    --   94.00  76.00 119.84   25
 95  \w     64.00  90.00   1.00   15.00    --   94.00  77.00 107.80   26
 96  \w     71.00  98.00   1.00   15.00    --   94.00  64.00  -9.76   27
 97  \w     69.00  97.00   1.00   15.00    --   94.00  69.00 -57.15   28
 98  \w     77.00 102.00   1.00   15.00    --   98.00  62.00-169.50   25
 99  \w     76.00 103.00   1.00   15.00    --   98.00  62.00-143.56   27
100  \w     80.00 105.00   1.00   15.00    --  102.00  64.00 142.57   25
101  \w     86.00 111.00   1.00   15.00    --  108.00  64.00  60.00   25
102  \w     78.00 105.00   1.00   15.00    --  108.00  77.00  30.00   27
103  \w     82.00 107.00   1.00   15.00    --  108.00  71.00  -3.75   25
104  \w     81.00 111.00   1.00   15.00    --  108.00-111.00-180.00   30
105  \w     40.00  65.00   1.00   15.00    --  108.00-111.00-180.00   25
106  \w     78.00 116.00   1.00   15.00    --  108.00  77.00 120.00   38
107  \w     79.00 104.00   1.00   15.00    --  108.00  77.00 150.00   25
108  \w     78.00 147.00   1.00   15.00    --  108.00  77.00  60.00   69
109  \w    115.00 177.00   1.00   15.00    --  108.00  77.00  90.00   62
110  \w     79.00 106.00   1.00   15.00    --  108.00  77.00  90.00   27
111  \w     78.00 104.00   1.00   15.00    --  108.00  77.00-180.00   26
112  \w     78.00 104.00   1.00   15.00    --  108.00  77.00 -60.00   26
113  \w     82.00 168.00   1.00   15.00    --  108.00  77.00-150.00   86
114  \w     37.00 113.00   1.00   15.00    --  108.00-111.00  90.00   76
115  \w     87.00 174.00   1.00   15.00    --  108.00  64.00  30.00   87
116  \w     78.00 172.00   1.00   15.00    --  108.00  77.00 -30.00   94
117  \w     50.00 137.00   1.00   15.00    --  108.00 -77.00 150.00   87
118  \w    128.00 159.00   1.00   15.00    --  108.00  77.00-120.00   31
119  \w     80.00 117.00   1.00   15.00    --  108.00  77.00-120.00   37
120  \w     37.00 108.00   1.00   15.00    --  108.00 -92.00 -30.00   71
121  \w     89.00 174.00   1.00   15.00    --  108.00  64.00 -90.00   85
122  \w     44.00  71.00   1.00   15.00    --  108.00 -92.00  30.00   27
123  \w     36.00  86.00   1.00   15.00    --  108.00 -92.00 120.00   50
124  \w     44.00 113.00   1.00   15.00    --  108.00-116.00 -41.00   69
125  \w     79.00 166.00   1.00   15.00    --  108.00  76.00 -52.69   87
126  \w     79.00 178.00   1.00   15.00    --  108.00  77.00  -4.23   99
127  \w     80.00 105.00   1.00   15.00    --  108.00  76.00-163.48   25
128  \w    140.00 168.00   1.00   15.00    --  108.00  72.00 107.63   28
129  \w     82.00 109.00   1.00   15.00    --  108.00  72.00 107.63   27
130  \w     85.00 174.00   1.00   15.00    --  108.00  64.00-180.00   89
131  \w     36.00  63.00   1.00   15.00    --  108.00 -92.00   0.00   27
132  \w     82.00 128.00   1.00   15.00    --  108.00  71.00 138.64   46
133  \w     89.00 175.00   1.00   15.00    --  108.00  64.00 150.00   86
134  \w     79.00 104.00   1.00   15.00    --  108.00  77.00   0.00   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      0.0349825000
_diffrn_orient_matrix_UB_12      0.0058875000
_diffrn_orient_matrix_UB_13      -0.0287787000
_diffrn_orient_matrix_UB_21      -0.1719553000
_diffrn_orient_matrix_UB_22      0.0567313000
_diffrn_orient_matrix_UB_23      -0.0012044000
_diffrn_orient_matrix_UB_31      0.1785419000
_diffrn_orient_matrix_UB_32      0.0534211000
_diffrn_orient_matrix_UB_33      0.0044528000
_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  0.1273
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            214059
_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         71.371
_diffrn_reflns_theta_min         2.391
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.534
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       plate
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.023
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details
;
 Flack x determined using 3154 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0274(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         12326
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0611
_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^)+17.6510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1190
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                9951
_reflns_number_total             12326
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00277e2.cif
_cod_data_source_block           ga_cbl30
_cod_depositor_comments
'Adding full bibliography for 7706966--7706972.cif.'
_cod_database_code               7706966
_audit_block_refno               3476
_audit_block_usercomment         'CB557, plate, black'
_chemical_oxdiff_formula         'C23 H26 Co N3 O3'
_chemical_oxdiff_usercomment     'CB557, plate, black'
_shelx_estimated_absorpt_t_max   0.561
_shelx_estimated_absorpt_t_min   0.561
_reflns_odcompleteness_completeness 99.92
_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), C31(H31), C46(H46), C47(H47), C50(H50),
 C61(H61), C76(H76), C77(H77), C80(H80)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C15(H15A,H15B), C32(H32A,H32B), C45(H45A,H45B), C62(H62A,H62B),
 C75(H75A,H75B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C34(H34), C37(H37),
 C38(H38), C39(H39), C40(H40), C43(H43), C64(H64), C67(H67), C68(H68), C69(H69),
  C70(H70), C73(H73)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C), C52(H52A,
 H52B,H52C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C81(H81A,H81B,H81C),
 C82(H82A,H82B,H82C)
;
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.670
_oxdiff_exptl_absorpt_empirical_full_min 0.786
_shelx_res_checksum              85987