A dinuclear iron(ii) complex, [(TPyA)FeII(THBQ2‒)FeII(TPyA)](BF4)2 [TPyA = tris(2-pyridylmethyl)amine; THBQ2‒ = 2,3,5,6-tetrahydroxy-1,4-benzoquinonate] exhibiting both spin crossover with hysteresis and ferromagnetic exchange
Min, Kil Sik; Swierczek, Krzysztof; DiPasquale, Antonio G.; Rheingold, Arnold L.; Reiff, William M.; Arif, Atta M.; Miller, Joel S.; Chemical Communications (Cambridge, United Kingdom)  (2008) 317–319; doi:10.1039/b715271j

data_7113120
_publ_section_title
;
 A dinuclear iron(ii) complex, [(TPyA)FeII(THBQ2--)FeII(TPyA)](BF4)2 [TPyA
 = tris(2-pyridylmethyl)amine; THBQ2-- =
 2,3,5,6-tetrahydroxy-1,4-benzoquinonate] exhibiting both spin crossover
 with hysteresis and ferromagnetic exchange
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   3
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              317
_journal_page_last               319
_journal_paper_doi               10.1039/b715271j
_journal_year                    2008
_chemical_formula_sum            'C42 H38 B2 F8 Fe2 N8 O6'
_chemical_formula_weight         1036.12
_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                 97.225(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4139(16)
_cell_length_b                   21.922(2)
_cell_length_c                   14.9549(16)
_cell_measurement_temperature    208(2)
_cell_volume                     4688.0(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      208(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Siemens SMART CCD Diffractometer'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0979
_diffrn_reflns_av_sigmaI/netI    0.1493
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            32099
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  0.9589
_exptl_absorpt_correction_T_min  0.9328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.829
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         10997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.829
_refine_ls_R_factor_all          0.1386
_refine_ls_R_factor_gt           0.0653
_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^)+(0.0497P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1455
_reflns_number_gt                5016
_reflns_number_total             10997
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7102835
_cod_data_source_file            b715271j.txt
_cod_data_source_block           jsm140
_cod_original_cell_volume        4688.0(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7113120