Anion driven modulation of magnetic intermolecular interactions and spin crossover properties in an isomorphous series of mononuclear iron(iii) complexes with a hexadentate Schiff base ligand
Nemec, Ivan; Herchel, Radovan; Šalitroš, Ivan; Trávníček, Zdeněk; Moncoľ, Ján; Fuess, Hartmut; Ruben, Mario; Linert, Wolfgang; CrystEngComm 14 (2012) 7015–; doi:10.1039/c2ce25862e

data_7238502
_publ_section_title
;
 Anion driven modulation of magnetic intermolecular interactions and spin
 crossover properties in an isomorphous series of mononuclear iron(iii)
 complexes with a hexadentate Schiff base ligand
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              7015
_journal_paper_doi               10.1039/c2ce25862e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C20 H24 Fe1 N4 O4, Br'
_chemical_formula_sum            'C20 H24 Br Fe N4 O4'
_chemical_formula_weight         519.99
_chemical_name_systematic
;
1,8-Bis(4-hydroxysalicylaldiminato)-3,6-diazaoctane)
-iron(iii) chloride
;
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/c 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                 129.198(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.9131(4)
_cell_length_b                   9.6378(4)
_cell_length_c                   13.7350(7)
_cell_measurement_temperature    298(2)
_cell_volume                     1016.95(9)
_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    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  ' enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.4012
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Goniometer KM4/Xcalibur detector: Sapphire2 (large Be window)'
_diffrn_measurement_method
;
Rotation method data acquisition using omega and phi 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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6595
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    2.742
_exptl_absorpt_correction_T_max  0.566
_exptl_absorpt_correction_T_min  0.494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.5 (release 18-04-2008 CrysAlis171 .NET)
(compiled Apr 18 2008,18:17:43)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0800
_reflns_number_gt                1430
_reflns_number_total             1800
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25862e.txt
_cod_data_source_block           1b
_cod_original_cell_volume        1016.95(8)
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7238502