Occurrence of the Spin-crossover Phenomenon of Assembled Complexes, Fe(NCX)2(bpa)2 (X = S, BH3; bpa = 1,2-Bis(4-pyridyl)ethane) by Enclathrating Organic Guest Molecule
Morita, Takaki; Nakashima, Satoru; Yamada, Koji; Inoue, Katsuya; Chemistry Letters 35 (2006) 1042–; doi:10.1246/cl.2006.1042

data_8000090
_publ_section_title
;
 Occurrence of the Spin-crossover Phenomenon of Assembled Complexes,
 Fe(NCX)2(bpa)2 (X = S, BH3; bpa = 1,2-Bis(4-pyridyl)ethane) by
 Enclathrating Organic Guest Molecule
;
_journal_issue                   9
_journal_name_full               'Chemistry Letters'
_journal_page_first              1042
_journal_paper_doi               10.1246/cl.2006.1042
_journal_volume                  35
_journal_year                    2006
_chemical_formula_sum            'C33 H28 Cl2 Fe N7 S3'
_chemical_formula_weight         745.55
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 101.634(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.468(4)
_cell_length_b                   9.8853(19)
_cell_length_c                   20.399(4)
_cell_measurement_temperature    273(2)
_cell_volume                     4042.6(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8800
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.690
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1532
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.698
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         2900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.698
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                2185
_reflns_number_total             2900
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            35-1042sup1.cif
_cod_data_source_block           fencs3b
_cod_original_cell_volume        4042.7(13)
_cod_database_code               8000090