Chemistry of Nitrosyliron Complexes Supported by a β-Diketiminate Ligand
Zachary J. Tonzetich; Florent Héroguel; Loi H. Do; Stephen J. Lippard; Inorganic Chemistry 50 (2011) 1570–1579; doi:10.1021/ic102300d

data_4324492
_publ_section_title
;
 Chemistry of Nitrosyliron Complexes Supported by a \b-Diketiminate Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1570
_journal_page_last               1579
_journal_paper_doi               10.1021/ic102300d
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C29 H41 Co N4 O2'
_chemical_formula_weight         536.59
_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                111.071(3)
_cell_angle_beta                 99.370(3)
_cell_angle_gamma                109.899(3)
_cell_formula_units_Z            4
_cell_length_a                   12.590(2)
_cell_length_b                   16.240(3)
_cell_length_c                   16.649(3)
_cell_measurement_reflns_used    8876
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.538
_cell_measurement_theta_min      2.305
_cell_volume                     2824.7(9)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.1065
_diffrn_reflns_av_sigmaI/netI    0.1010
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42216
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.9688
_exptl_absorpt_correction_T_min  0.9215
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.084
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         9575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0609P)^2^+2.1916P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1465
_reflns_number_gt                6074
_reflns_number_total             9575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102300d_si_002_1.cif
_cod_data_source_block           3
_cod_original_cell_volume        2824.8(8)
_cod_database_code               4324492