Synthesis, Properties, and Reactivity of Diketiminate-Supported Cobalt Fluoride Complexes
Ding, Keying; Dugan, Thomas R.; Brennessel, William W.; Bill, Eckhard; Holland, Patrick L.; Organometallics 28 (2009) 6650–; doi:10.1021/om900394t

data_4089709
_publ_section_title
;
 Synthesis, Properties, and Reactivity of Diketiminate-Supported Cobalt
 Fluoride Complexes
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6650
_journal_paper_doi               10.1021/om900394t
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C72 H112 Co2 F4 N4 Sn, 2(C4 H10 O)'
_chemical_formula_sum            'C80 H132 Co2 F4 N4 O2 Sn'
_chemical_formula_weight         1494.45
_chemical_name_common            holkd06
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.573(2)
_cell_angle_beta                 91.507(2)
_cell_angle_gamma                102.187(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4264(14)
_cell_length_b                   16.0026(18)
_cell_length_c                   21.112(2)
_cell_measurement_reflns_used    4062
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      32.49
_cell_measurement_theta_min      2.65
_cell_volume                     4024.7(7)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, \w scans per \f'
_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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            71009
_diffrn_reflns_theta_full        32.03
_diffrn_reflns_theta_max         32.03
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.8868
_exptl_absorpt_correction_T_min  0.7909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     872
_refine_ls_number_reflns         27598
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+1.6234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                21537
_reflns_number_total             27598
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900394t_si_001.cif
_cod_data_source_block           1
_cod_original_cell_volume        4024.7(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4089709