A high-spin square-planar Fe(ii) complex stabilized by a trianionic pincer-type ligand and conclusive evidence for retention of geometry and spin state in solution
Pascualini, M. E.; Di Russo, N. V.; Thuijs, A. E.; Ozarowski, A.; Stoian, S. A.; Abboud, K. A.; Christou, G.; Veige, A. S.; Chem. Sci. 6 (2015) 608–; doi:10.1039/C4SC02634A

data_1518028
_publ_section_title
;
 A high-spin square-planar Fe(ii) complex stabilized by a trianionic
 pincer-type ligand and conclusive evidence for retention of geometry and
 spin state in solution
;
_journal_issue                   1
_journal_name_full               'Chem. Sci.'
_journal_page_first              608
_journal_paper_doi               10.1039/C4SC02634A
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C36 H49.50 Cl F12 Fe Li2 N O6'
_chemical_formula_sum            'C36 H49.5 Cl F12 Fe Li2 N O6'
_chemical_formula_weight         925.45
_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
_audit_update_record
;
2013-09-18 # Formatted by publCIF
;
_cell_angle_alpha                75.171(1)
_cell_angle_beta                 71.664(1)
_cell_angle_gamma                67.768(1)
_cell_formula_units_Z            2
_cell_length_a                   12.2600(8)
_cell_length_b                   12.5792(8)
_cell_length_c                   15.8788(11)
_cell_measurement_reflns_used    9786
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.82
_cell_volume                     2125.4(2)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Triumph'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            59227
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.37
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  0.9505
_exptl_absorpt_correction_T_min  0.8739
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             955
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.211
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         9736
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1066P)^2^+5.7198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2091
_refine_ls_wR_factor_ref         0.2251
_reflns_number_gt                7936
_reflns_number_total             9736
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4sc02634a2.cif
_cod_data_source_block           pasc21
_cod_depositor_comments          'Adding full bibliography for 1518028.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C36 H49.50 Cl F12 Fe Li2 N O6'
_cod_database_code               1518028