Preparation of hydrido [CNC]-pincer cobalt complexes via selective C‒H/C‒F bond activation and their catalytic performances
Yang, Fei; Wang, Yangyang; Lu, Faguan; Xie, Shangqing; Qi, Xinghao; Sun, Hongjian; Li, Xiaoyan; Fuhr, Olaf; Fenske, Dieter; New Journal of Chemistry 42 (2018) 15578–; doi:10.1039/C8NJ02979B

data_7057621
_publ_section_title
;
 Preparation of hydrido [CNC]-pincer cobalt complexes via selective
 C--H/C--F bond activation and their catalytic performances
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15578
_journal_paper_doi               10.1039/C8NJ02979B
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C23 H26 Co F4 N P2'
_chemical_formula_sum            'C23 H26 Co F4 N P2'
_chemical_formula_weight         513.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2018-07-27
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-07-27 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.169(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.433(7)
_cell_length_b                   12.378(6)
_cell_length_c                   13.442(6)
_cell_measurement_reflns_used    3759
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.45
_cell_measurement_theta_min      2.19
_cell_volume                     2347.5(19)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.9773
_diffrn_measured_fraction_theta_max 0.9773
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12675
_diffrn_reflns_theta_full        24.9979
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_T_max  0.9146
_exptl_absorpt_correction_T_min  0.9146
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.4524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1058.7437
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.4637
_refine_diff_density_min         -0.3872
_refine_diff_density_rms         0.0884
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             9.3046
_refine_ls_goodness_of_fit_ref   0.9940
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    38
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9940
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0672P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.1047
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                3082
_reflns_number_total             4041
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c8nj02979b2.cif
_cod_data_source_block           complex8
_cod_depositor_comments
'Adding full bibliography for 7057621--7057623.cif.'
_cod_original_cell_volume        2347.4(19)
_cod_database_code               7057621
_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 Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C15(H15), C17(H17), C16(H16), C23(H23), C13(H13)
2.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C2(H2a,H2b,H2c), C6(H6a,H6b,H6c), C5(H5a,H5b,H5c), C4(H4a,
 H4b,H4c), C3(H3a,H3b,H3c)
;
_olex2_submission_special_instructions 'No special instructions were received'