Spin Transitions in Fe(II) Metallogrids Modulated by Substituents, Counteranions, and Solvents
Yi-Tong Wang; Shu-Tao Li; Shu-Qi Wu; Ai-Li Cui; De-Zhong Shen; Hui-Zhong Kou; Journal of the American Chemical Society 135 (2013) 5942–5945; doi:10.1021/ja312622c

data_4119607
_publ_contact_author_address
;
Department of Chemistry
Tsinghua University
Beijing 100084
People's Republic of China
;
_publ_contact_author_email       kouhz@mail.tsinghua.edu.cn
_publ_contact_author_name        'Dr. Hui-Zhong Kou'
_publ_contact_author_phone       86-10-62771748
_publ_section_title
;
 Spin Transitions in Fe(II) Metallogrids Modulated by Substituents,
 Counteranions, and Solvents
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5942
_journal_page_last               5945
_journal_paper_doi               10.1021/ja312622c
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C64 H58 B4 Br8 F16 Fe4 N32 O7'
_chemical_formula_weight         2597.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.262(4)
_cell_length_b                   25.265(5)
_cell_length_c                   8.0593(16)
_cell_measurement_reflns_used    16067
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      31.4713
_cell_measurement_theta_min      2.4184
_cell_volume                     4329.3(15)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       dtprofit.ref
_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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            56006
_diffrn_reflns_theta_full        31.47
_diffrn_reflns_theta_max         31.47
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    4.453
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7168
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.992
_exptl_crystal_description       stick
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.707
_refine_diff_density_min         -1.953
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         7479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0729
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0709P)^2^+18.7870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1709
_refine_ls_wR_factor_ref         0.1757
_reflns_number_gt                6847
_reflns_number_total             7479
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja312622c_si_002_3.cif
_cod_data_source_block           2
_cod_original_cell_volume        4329.5(15)
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               4119607