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_7048810
_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         'C36 H40 B2 Co N12, 2(C H2 Cl2), C F3 O3 S'
_chemical_formula_sum            'C39 H44 B2 Cl4 Co F3 N12 O3 S'
_chemical_formula_weight         1040.27
_chemical_name_common            '[Co(PhBMeIm3)2](OTf)(CH2Cl2)2'
_chemical_name_systematic
'[bis(tris(1-methylimidazol-2-ylidene-3-yl)phenylborato)cobalt(III)](OTf)(CH2Cl2)2'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_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                89.360(6)
_cell_angle_beta                 86.399(5)
_cell_angle_gamma                85.143(5)
_cell_formula_units_Z            2
_cell_length_a                   9.9266(4)
_cell_length_b                   12.0407(7)
_cell_length_c                   19.3675(8)
_cell_measurement_reflns_used    5912
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4732
_cell_measurement_theta_min      1.9926
_cell_volume                     2301.96(19)
_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, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details
;
scan:
    Number of images: 600
               Slice: -115.0000 - 65.0000
         Image width: 0.3000
            Exp time: 5.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 54.8804
              2theta: -25.1590
scan:
    Number of images: 600
               Slice: -115.0000 - 65.0000
         Image width: 0.3000
            Exp time: 5.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 54.8804
              2theta: -25.1590
scan:
    Number of images: 600
               Slice: -115.0000 - 65.0000
         Image width: 0.3000
            Exp time: 5.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 180.0000
                 XTD: 54.8804
              2theta: -25.1590

;
_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
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_diffrn_orient_matrix_UB_12      -0.0158
_diffrn_orient_matrix_UB_13      0.0349
_diffrn_orient_matrix_UB_21      0.0243
_diffrn_orient_matrix_UB_22      -0.0792
_diffrn_orient_matrix_UB_23      0.0092
_diffrn_orient_matrix_UB_31      0.0189
_diffrn_orient_matrix_UB_32      0.0116
_diffrn_orient_matrix_UB_33      0.0468
_diffrn_radiation_detector       CCD
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0150
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10024
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.478
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         1.993
_diffrn_source_current           60.0000
_diffrn_source_power             3.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.8463
_exptl_absorpt_correction_T_min  0.7781
_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 FS_ABSCOR method. 
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       Block
_exptl_crystal_F_000             1068
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM/Hexane'
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.686
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         10020
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0532
_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^)+(0.0950P)^2^+1.9682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1571
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8867
_reflns_number_total             10020
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04469d2.cif
_cod_data_source_block           shelx_CCDC1
_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               7048810
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.763
_shelx_estimated_absorpt_t_max   0.814
_diffrn_number_total             10024
_diffrn_reflns_av_sigmai/deti    0.0383
_shelx_res_checksum              48836