Polymorphism and its effects on the magnetic behaviour of the [Fe(sal2-trien)][Ni(dmit)2] spin-crossover complex
Faulmann, Christophe; Szilágyi, Petra Á.; Jacob, Kane; Chahine, Joe; Valade, Lydie; New Journal of Chemistry 33 (2009) 1268–; doi:10.1039/b901779h

data_7053797
_publ_section_title
;
 Polymorphism and its effects on the magnetic behaviour of the
 [Fe(sal2-trien)][Ni(dmit)2] spin-crossover complex
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1268
_journal_paper_doi               10.1039/b901779h
_journal_volume                  33
_journal_year                    2009
_chemical_formula_moiety         'C20 H24 Fe N4 O2, C6 Ni S10'
_chemical_formula_sum            'C26 H24 Fe N4 Ni O2 S10'
_chemical_formula_weight         859.65
_chemical_name_common            beta-[Fe(sal2-trien)][Ni(dmit)2]
_chemical_name_systematic
;
beta-(N,N'-3,6-diazaoctane-1,8-diylbis(salicylidenealdiminato))-iron(iii)
bis(2-thioxo-1,3-dithiole-4,5-dithiolato)-nickel
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 101.511(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4443(8)
_cell_length_b                   10.6294(5)
_cell_length_c                   17.7187(8)
_cell_measurement_reflns_used    11350
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      32.1
_cell_measurement_theta_min      3.2
_cell_volume                     3219.4(3)
_computing_cell_refinement
'CrysAlis CCD (Oxford Diffraction Ltd., 2003)'
_computing_data_collection
'CrysAlis CCD (Oxford Diffraction Ltd., 2003)'
_computing_data_reduction
'CrysAlis RED (Oxford Diffraction Ltd., 2003)'
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1997); ; Cameron (Watkin, 1996)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir97 (Altomare, 1999)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'XCalibur Oxford Diffraction'
_diffrn_measurement_method       '\f scan'
_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  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37828
_diffrn_reflns_theta_full        32.29
_diffrn_reflns_theta_max         32.29
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    1.719
_exptl_absorpt_correction_T_max  0.8609
_exptl_absorpt_correction_T_min  0.4839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.575
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.175
_refine_diff_density_max         '1.341 at 0.02 Ang. from Ni1'
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         10845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0618P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1111
_reflns_number_gt                8044
_reflns_number_total             10845
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901779hsup1.cif
_cod_data_source_block           m-1_180
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7053797