An iron(ii) hydride complex of a ligand with two adjacent β-diketiminate binding sites and its reactivity.
Gehring, Henrike; Metzinger, Ramona; Braun, Beatrice; Herwig, Christian; Harder, Sjoerd; Ray, Kallol; Limberg, Christian; Dalton transactions (Cambridge, England : 2003) 45 (2016) 2989–2996; doi:10.1039/c5dt04266f

data_7038352
_publ_section_title
;
 An iron(ii) hydride complex of a ligand with two adjacent \b-diketiminate
 binding sites and its reactivity.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2989
_journal_page_last               2996
_journal_paper_doi               10.1039/c5dt04266f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
'C40 H52.95 Br0.05 Fe2 N5 O2.95, C40 H53 Fe2 N5 O3, C6 H14'
_chemical_formula_sum            'C43 H59.97 Br0.03 Fe2 N5 O2.97'
_chemical_formula_weight         808.39
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-12-08 deposited with the CCDC.
2015-12-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.685(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4739(6)
_cell_length_b                   24.7199(14)
_cell_length_c                   19.8286(12)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.53
_cell_volume                     4133.1(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker D8 VENTURE'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1999)'
_computing_publication_material  'PLATON, 1990'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_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  0.0332
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_laue_measured_fraction_full 0.958
_diffrn_reflns_laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16939
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.985
_diffrn_reflns_theta_min         2.552
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  0.9847
_exptl_absorpt_correction_T_min  0.8480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       rod
_exptl_crystal_F_000             1719
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         7148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0352P)^2^+9.4363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1194
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5654
_reflns_number_total             7148
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04266f2.cif
_cod_data_source_block           hg288co2
_cod_database_code               7038352
_shelx_estimated_absorpt_t_min   0.848
_shelx_estimated_absorpt_t_max   0.985
_shelxl_version_number           2013-4
_shelx_res_checksum              63089