An Arene-Stabilized Cobalt(I) Aryl: Reactions with CO and NO
Hao Lei; Bobby D. Ellis; Chengbao Ni; Fernande Grandjean; Gary J. Long; Philip P. Power; Inorganic Chemistry 47 (2008) 10205–10207; doi:10.1021/ic8015782

data_4306756
_publ_contact_author_address
;
Department of Chemistry
University of California, Davis
1 Shields Ave
Davis, CA 95616
;
_publ_contact_author_email       pppower@ucdavis.edu
_publ_contact_author_name        'Power, Philip P.'
_publ_section_title
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An Arene-Stabilized Cobalt(I) Aryl: Reactions with CO and NO
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10205
_journal_page_last               10207
_journal_paper_doi               10.1021/ic8015782
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C42 H61 Co N4 O4, C6 H14'
_chemical_formula_sum            'C48 H75 Co N4 O4'
_chemical_formula_weight         831.05
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.844(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.533(3)
_cell_length_b                   25.390(8)
_cell_length_c                   20.019(7)
_cell_measurement_reflns_used    5415
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.64
_cell_measurement_theta_min      2.20
_cell_volume                     4800(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1766
_diffrn_reflns_av_sigmaI/netI    0.1472
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43488
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2007/2
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.111
_refine_diff_density_max         1.516
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         8699
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.2670
_refine_ls_R_factor_gt           0.1849
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1392P)^2^+141.8141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4472
_refine_ls_wR_factor_ref         0.4948
_reflns_number_gt                4727
_reflns_number_total             8699
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8015782_si_001_1.cif
_cod_data_source_block           p21n
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4306756