Coordination Equilibria Between Seven- and Five-coordinate Iron(II) Complexes
Michaela Grau; Jason England; Rafael Torres Martin de Rosales; Henry S. Rzepa; Andrew J. P. White; George J. P. Britovsek; Inorganic Chemistry 52 (2013) 11867–11874; doi:10.1021/ic401416h

data_4336425
_publ_section_title
;
 Coordination Equilibria Between Seven- and Five-coordinate Iron(II)
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11867
_journal_page_last               11874
_journal_paper_doi               10.1021/ic401416h
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C21 H25 Br2 Fe N5'
_chemical_formula_sum            'C21 H25 Br2 Fe N5'
_chemical_formula_weight         563.13
_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                85.049(3)
_cell_angle_beta                 89.833(3)
_cell_angle_gamma                85.877(3)
_cell_formula_units_Z            4
_cell_length_a                   8.7168(3)
_cell_length_b                   15.3336(6)
_cell_length_c                   16.8358(7)
_cell_measurement_reflns_used    4984
_cell_measurement_temperature    173
_cell_measurement_theta_max      31.0321
_cell_measurement_theta_min      3.3628
_cell_volume                     2236.06(15)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_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      173
_diffrn_detector_area_resol_mean 15.9825
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) x-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0728
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15596
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         31.10
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    4.266
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.435
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) 
(compiled Aug  3 2011,13:03:54) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_description       'platy needles'
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.942
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         15596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0427P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                9240
_reflns_number_total             15596
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401416h_si_001_1.cif
_cod_data_source_block           '[Fe(1)Br2]'
_cod_database_code               4336425