Spin crossover in a heptanuclear mixed-valence iron complex.
Boca, Roman; Salitros, Ivan; Kozísek, Jozef; Linares, Jorge; Moncol, Ján; Renz, Franz; Dalton transactions (Cambridge, England : 2003) 39 (2010) 2198–2200; doi:10.1039/b919120h

data_7024612
_publ_section_title
;
 Spin crossover in a heptanuclear mixed-valence iron complex.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2198
_journal_page_last               2200
_journal_paper_doi               10.1039/b919120h
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         '(C120 H126 Fe7 N24 O12), Cl2'
_chemical_formula_sum            'C120 H126 Cl2 Fe7 N24 O12'
_chemical_formula_weight         2558.3
_chemical_name_common            (Fe$II!(CN)!6$(Fe$III!(salpet))!6$)Cl!2$
_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                105.15(3)
_cell_angle_beta                 105.21(3)
_cell_angle_gamma                92.04(3)
_cell_formula_units_Z            1
_cell_length_a                   14.443(3)
_cell_length_b                   14.480(3)
_cell_length_c                   14.842(3)
_cell_measurement_reflns_used    8238
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.24
_cell_measurement_theta_min      1.46
_cell_volume                     2873.0(12)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  ' enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R CCD '
_diffrn_measurement_method
;
Rotation method data acquisition using \w and \f 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  0.0829
_diffrn_reflns_av_sigmaI/netI    0.1546
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            42054
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.15
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Clark & Reid, 1995)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1326
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.054
_refine_diff_density_max         0.678
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       0.020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         11646
_refine_ls_number_restraints     277
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.2325
_refine_ls_R_factor_gt           0.1153
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3098
_refine_ls_wR_factor_ref         0.3482
_reflns_number_gt                4122
_reflns_number_total             11646
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b919120h.txt
_cod_data_source_block           e128
_cod_original_cell_volume        2873.0(10)
_cod_database_code               7024612