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_4324493
_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 Br Fe N3 O'
_chemical_formula_weight         583.41
_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                 115.805(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.442(3)
_cell_length_b                   20.007(5)
_cell_length_c                   13.102(3)
_cell_measurement_reflns_used    9216
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      30.44
_cell_measurement_theta_min      2.67
_cell_volume                     2936.2(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            64961
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.899
_exptl_absorpt_correction_T_max  0.7904
_exptl_absorpt_correction_T_min  0.6184
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       block
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.294
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         8235
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.294
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0554
_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^)+(0.0041P)^2^+5.6891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                6896
_reflns_number_total             8235
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102300d_si_002_2.cif
_cod_data_source_block           4
_cod_database_code               4324493