Thermal Hysteresis in a Spin-Crossover Fe(III) Quinolylsalicylaldimine Complex, Fe(III)(5-Br-qsal)2Ni(dmit)2·solv: Solvent Effects.
Vieira, Bruno J. C.; Dias, João C; Santos, Isabel C.; Pereira, Laura C. J.; da Gama, Vasco; Waerenborgh, João C; Inorganic chemistry 54 (2015) 1354–1362; doi:10.1021/ic502278d

data_4342161
_publ_section_title
;
 Thermal Hysteresis in a Spin-Crossover Fe(III) Quinolylsalicylaldimine
 Complex, Fe(III)(5-Br-qsal)2Ni(dmit)2&#x00B7;solv: Solvent Effects.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1354
_journal_page_last               1362
_journal_paper_doi               10.1021/ic502278d
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C32 H20 Br2 Fe N4 O2, C6 Ni S10, C3 H6 O'
_chemical_formula_sum            'C41 H26 Br2 Fe N4 Ni O3 S10'
_chemical_formula_weight         1217.64
_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                71.671(2)
_cell_angle_beta                 82.983(2)
_cell_angle_gamma                68.112(2)
_cell_formula_units_Z            2
_cell_length_a                   12.7802(8)
_cell_length_b                   12.7915(10)
_cell_length_c                   15.7153(13)
_cell_measurement_reflns_used    2404
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.07
_cell_measurement_theta_min      2.55
_cell_volume                     2262.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0936
_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       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14868
_diffrn_reflns_theta_full        25.66
_diffrn_reflns_theta_max         25.66
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    3.009
_exptl_absorpt_correction_T_max  0.7948
_exptl_absorpt_correction_T_min  0.6446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick 2004'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.084
_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     564
_refine_ls_number_reflns         8536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                4831
_reflns_number_total             8536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502278d_si_005.cif
_cod_data_source_block           bh
_cod_depositor_comments
'Adding full bibliography for 4342161--4342164.cif.'
_cod_database_code               4342161