The Synthesis and X-ray Structure of the First Cobalt Carbonyl-NHC Dimer. Implications for the Use of NHCs in Hydroformylation Catalysis
Hendrik van Rensburg; Robert P. Tooze; Douglas F. Foster; Alexandra M. Z. Slawin; Inorganic Chemistry 43 (2004) 2468–2470; doi:10.1021/ic049917f

data_4310884
_publ_section_title
;
 The Synthesis and X-ray Structure of the First Cobalt Carbonyl-NHC Dimer.
 Implications for the Use of NHCs in Hydroformylation Catalysis
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2468
_journal_page_last               2470
_journal_paper_doi               10.1021/ic049917f
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C48 H48 Co2 N4 O6.C4 H8 O'
_chemical_formula_sum            'C52 H56 Co2 N4 O7'
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_chemical_name_common            ?
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.83(3)
_cell_angle_beta                 74.96(3)
_cell_angle_gamma                70.92(3)
_cell_formula_units_Z            2
_cell_length_a                   10.811(2)
_cell_length_b                   13.080(3)
_cell_length_c                   18.794(4)
_cell_measurement_reflns_used    5752
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      1.6488
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_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
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_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  CCD
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -10
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_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
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_exptl_crystal_description       Prism
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_refine_ls_extinction_coef       0.0026(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    RIDING
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         8089
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_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.1879
_refine_ls_R_factor_gt           0.1251
_refine_ls_shift/su_max          0.937
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1867P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3043
_refine_ls_wR_factor_ref         0.3673
_reflns_number_gt                4271
_reflns_number_total             8089
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049917fsi20040119_113158.cif
_cod_data_source_block           1.THF
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/adriana/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '-' was changed to '?' - the value is
undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value '-' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

Replacing value '-' with '?' for the following tags: 
'_chemical_name_common', '_chemical_name_systematic', 
'_diffrn_standards_decay_%', '_diffrn_standards_interval_count', 
'_diffrn_standards_interval_time', '_diffrn_standards_number',
'_exptl_absorpt_process_details'.

Antanas Vaitkus, 2015-02-20
;
_cod_original_cell_volume        2423.3(8)
_cod_database_code               4310884