Synthesis and Reactivity of an Isolable Cobalt(I) Complex Containing a β-Diketiminate-Based Acyclic Tetradentate Ligand
Elodie E. Marlier; Bridget A. Ulrich; Kristopher McNeill; Inorganic Chemistry 51 (2012) 2079–2085; doi:10.1021/ic201780c

data_4328304
_publ_section_title
;
 Synthesis and Reactivity of an Isolable Cobalt(I) Complex Containing a
 \b-Diketiminate-Based Acyclic Tetradentate Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2079
_journal_page_last               2085
_journal_paper_doi               10.1021/ic201780c
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C26 H29 I N4 Zn'
_chemical_formula_sum            'C26 H29 I N4 Zn'
_chemical_formula_weight         589.80
_chemical_name_common            'Compound 3'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                78.483(2)
_cell_angle_beta                 76.823(2)
_cell_angle_gamma                88.283(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9421(13)
_cell_length_b                   11.7434(17)
_cell_length_c                   12.4578(18)
_cell_measurement_reflns_used    4073
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      1.71
_cell_volume                     1247.9(3)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area-detector, omega scans per phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14992
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    2.241
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.828508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_description       Block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0241P)^2^+0.7097P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0675
_reflns_number_gt                4685
_reflns_number_total             5658
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201780c_si_001.cif
_cod_data_source_block           10057a
_cod_database_code               4328304