Heteroleptic cobalt(iii) acetylacetonato complexes with N-heterocyclic carbine-donating scorpionate ligands: synthesis, structural characterization and catalysis.
Nishiura, Toshiki; Takabatake, Asako; Okutsu, Mariko; Nakazawa, Jun; Hikichi, Shiro; Dalton transactions (Cambridge, England : 2003) 48 (2019) 2564–2568; doi:10.1039/c8dt04469d

data_7048809
_publ_section_title
;
 Heteroleptic cobalt(iii) acetylacetonato complexes with N-heterocyclic
 carbine-donating scorpionate ligands: synthesis, structural
 characterization and catalysis.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2564
_journal_page_last               2568
_journal_paper_doi               10.1039/c8dt04469d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C27 H33 B Co N8 O2, C F3 O3 S, H2 O'
_chemical_formula_sum            'C28 H35 B Co F3 N8 O6 S'
_chemical_formula_weight         738.44
_chemical_name_common
;
[{PhB(MeIm)3}Co(acac)(MeImH)]OTf H2O
;
_chemical_name_systematic
'[{tris(1-methylimidazol-2-ylidene-3-yl)phenylborato}(acetylacetonato)(1-methylimidazole)cobalt(III)] triflate H2O'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-09-07 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.652(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.1934(16)
_cell_length_b                   13.0996(6)
_cell_length_c                   21.9782(16)
_cell_measurement_reflns_used    7163
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      1.8135
_cell_volume                     6278.9(7)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction
'CrystalClear (Rigaku Inc., 2007), SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
scan:
    Number of images: 600
               Slice: -115.0000 - 65.0000
         Image width: 0.3000
            Exp time: 15.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 54.7612
              2theta: -25.1625
scan:
    Number of images: 600
               Slice: -115.0000 - 65.0000
         Image width: 0.3000
            Exp time: 15.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 54.7612
              2theta: -25.1625
scan:
    Number of images: 600
               Slice: -115.0000 - 65.0000
         Image width: 0.3000
            Exp time: 15.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 180.0000
                 XTD: 54.7612
              2theta: -25.1625

;
_diffrn_measurement_device
;
Saturn70 (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0204
_diffrn_orient_matrix_UB_12      -0.0317
_diffrn_orient_matrix_UB_13      0.0261
_diffrn_orient_matrix_UB_21      0.0681
_diffrn_orient_matrix_UB_22      0.0305
_diffrn_orient_matrix_UB_23      -0.0160
_diffrn_orient_matrix_UB_31      0.0059
_diffrn_orient_matrix_UB_32      0.0122
_diffrn_orient_matrix_UB_33      0.0486
_diffrn_radiation_detector       CCD
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            7487
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_min         2.095
_diffrn_source_current           60.0000
_diffrn_source_power             3.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  0.9232
_exptl_absorpt_correction_T_min  0.7551
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;Numerical (Based on real shape of the crystal) absorption
correction was parformed on CrystalClear (Rigaku Inc., 2007)
with NUMABS method.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       Block
_exptl_crystal_F_000             3056
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM/Hexane'
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.933
_refine_diff_density_min         -1.332
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         7176
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0829P)^2^+11.8380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1415
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6734
_reflns_number_total             7176
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04469d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7048809--7048810.cif.
;
_cod_database_code               7048809
_shelx_shelxl_version_number     2014/7
_diffrn_number_total             7487
_diffrn_reflns_av_sigmai/deti    0.0418
_shelx_estimated_absorpt_t_min   0.770
_shelx_estimated_absorpt_t_max   0.820
_shelx_res_checksum              60728