Novel 2D Interpenetrated Structure and Occurrence of the Spin-crossover Phenomena of Assembled Complexes, Fe(NCX)2(bpp)2 (X = S, Se, BH3; bpp = 1,3-Bis(4-pyridyl)propane)
Atsuchi, Masaki; Higashikawa, Hiroyuki; Yoshida, Yusuke; Nakashima, Satoru; Inoue, Katsuya; Chemistry Letters 36 (2007) 1064–; doi:10.1246/cl.2007.1064

data_8000139
_publ_section_title
;
 Novel 2D Interpenetrated Structure and Occurrence of the Spin-crossover
 Phenomena of Assembled Complexes, Fe(NCX)2(bpp)2 (X = S, Se, BH3; bpp =
 1,3-Bis(4-pyridyl)propane)
;
_journal_issue                   8
_journal_name_full               'Chemistry Letters'
_journal_page_first              1064
_journal_paper_doi               10.1246/cl.2007.1064
_journal_volume                  36
_journal_year                    2007
_chemical_formula_sum            'C28 H28 Fe N6 S2'
_chemical_formula_weight         568.53
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 114.562(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            9
_cell_length_a                   18.782(3)
_cell_length_b                   16.570(2)
_cell_length_c                   20.709(3)
_cell_measurement_temperature    293(2)
_cell_volume                     5861.8(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33955
_diffrn_reflns_theta_full        28.15
_diffrn_reflns_theta_max         28.15
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.769
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2664
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         13192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.877
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0602
_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^)+(0.1214P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1655
_refine_ls_wR_factor_ref         0.1948
_reflns_number_gt                6479
_reflns_number_total             13192
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            36-1064sup1.cif
_cod_data_source_block           st__met
_cod_original_cell_volume        5861.6(14)
_cod_database_code               8000139