A new hybrid material exhibiting room temperature spin-crossover and ferromagnetic cluster-glass behavior
Neves, Ana I. S.; Dias, João C.; Vieira, Bruno J. C.; Santos, Isabel C.; Castelo Branco, Moritz B.; Pereira, Laura C. J.; Waerenborgh, João C.; Almeida, Manuel; Belo, Dulce; da Gama, Vasco; CrystEngComm 11 (2009) 2160–; doi:10.1039/b906620a

data_7201251
_publ_section_title
;
 A new hybrid material exhibiting room temperature spin-crossover and
 ferromagnetic cluster-glass behavior
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2160
_journal_paper_doi               10.1039/b906620a
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C32 H20 Cl2 Fe N4 O2, C8 H4 Ni S6, C2 H3 N'
_chemical_formula_sum            'C42 H27 Cl2 Fe N5 Ni O2 S6'
_chemical_formula_weight         1011.51
_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                107.952(8)
_cell_angle_beta                 92.416(8)
_cell_angle_gamma                109.564(8)
_cell_formula_units_Z            2
_cell_length_a                   12.762(3)
_cell_length_b                   13.148(3)
_cell_length_c                   13.825(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      7
_cell_volume                     2051.9(8)
_computing_cell_refinement       'CAD4 Software (Enraf-Nonius,1994) '
_computing_data_collection       'CAD4 Software (Enraf-Nonius,1994) '
_computing_data_reduction        molen
_computing_molecular_graphics    SCHAKAL(Keller,1989),ORTEP3(Farrugia,1997
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  cad4
_diffrn_measurement_method       \w-2\q
_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  0.0657
_diffrn_reflns_av_sigmaI/netI    0.1450
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12797
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.70
_diffrn_standards_interval_count 399
_diffrn_standards_interval_time  3600
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    1.294
_exptl_absorpt_correction_T_max  0.9746
_exptl_absorpt_correction_T_min  0.8005
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'psi-scan (North,1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         7108
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0693P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1577
_reflns_number_gt                3813
_reflns_number_total             7108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906620a.txt
_cod_data_source_block           fecl1ni-RT
_cod_original_cell_volume        2051.9(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7201251