Direct oxide transfer from an η<sup>2</sup>-keto ligand to generate a cobalt PC<sub>carbene</sub>P(O) pincer complex.
Sung, Simon; Tinnermann, Hendrik; Krämer, Tobias; Young, Rowan D.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 9920–9924; doi:10.1039/c9dt02313e

data_7700199
_publ_section_title
;
 Direct oxide transfer from an \h<sup>2</sup>-keto ligand to generate a
 cobalt PC<sub>carbene</sub>P(O) pincer complex.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9920
_journal_page_last               9924
_journal_paper_doi               10.1039/c9dt02313e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C84 H70 B1 Co1 F25 O1 P4'
_chemical_formula_sum            'C84 H70 B Co F25 O P4'
_chemical_formula_weight         1764.07
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2018-11-29 deposited with the CCDC.    2019-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                101.092(4)
_cell_angle_beta                 94.248(4)
_cell_angle_gamma                106.328(4)
_cell_formula_units_Z            2
_cell_length_a                   13.3734(14)
_cell_length_b                   18.0740(19)
_cell_length_c                   18.5411(19)
_cell_measurement_reflns_used    18945
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.419
_cell_measurement_theta_min      2.260
_cell_volume                     4181.2(8)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.086
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_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            66359
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_diffrn_reflns_theta_max         27.419
_diffrn_reflns_theta_min         2.260
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_T_max  0.7456
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_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_min          0.091
_refine_diff_density_max         2.05
_refine_diff_density_min         -1.70
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0250
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         18875
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_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.0035048
_refine_ls_shift/su_mean         0.0000842
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.10P)^2^ +14.59P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2362
_refine_ls_wR_factor_gt          0.1996
_refine_ls_wR_factor_ref         0.2357
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              22
_reflns_limit_k_min              -23
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                13449
_reflns_number_total             18945
_reflns_threshold_expression     I>2.0\s(I)
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_oxford_diffrn_Wilson_scale      159.34
_oxford_refine_ls_r_factor_ref   0.1073
_oxford_refine_ls_scale          0.08647(3)
_oxford_reflns_number_all        18884
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_cod_data_source_block           Compound_3
_cod_depositor_comments
'Adding full bibliography for 7700199--7700202.cif.'
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C84 H70 B1 Co1 F25 O1 P4'
_cod_database_code               7700199
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)