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_4342164
_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                74.360(2)
_cell_angle_beta                 80.842(2)
_cell_angle_gamma                68.142(3)
_cell_formula_units_Z            2
_cell_length_a                   12.4127(5)
_cell_length_b                   12.5137(4)
_cell_length_c                   16.1020(7)
_cell_measurement_temperature    150(2)
_cell_volume                     2230.51(16)
_computing_cell_refinement       'Bruker SMART, (Bruker, 2004)'
_computing_data_collection       'Bruker SMART, (Bruker, 2004)'
_computing_data_reduction        'Bruker SAINT, (Bruker, 2004)'
_computing_molecular_graphics    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      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker-AXS APEX- CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0838
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_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            15997
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    3.053
_exptl_absorpt_correction_T_max  0.8623
_exptl_absorpt_correction_T_min  0.4819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         8440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0566P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                5564
_reflns_number_total             8440
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502278d_si_004.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 4342161--4342164.cif.'
_cod_original_cell_volume        2230.51(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4342164