Magnetic Relaxation of 1D Coordination Polymers (X)2[Mn(acacen)Fe(CN)6], X = Ph4P(+), Et4N(+).
Rams, Michał; Peresypkina, Eugenia V.; Mironov, Vladimir S.; Wernsdorfer, Wolfgang; Vostrikova, Kira E.; Inorganic chemistry 53 (2014) 10291–10300; doi:10.1021/ic501330j

data_4341478
_publ_section_title
;
 Magnetic Relaxation of 1D Coordination Polymers (X)2[Mn(acacen)Fe(CN)6],
 X = Ph4P(+), Et4N(+).
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10291
_journal_page_last               10300
_journal_paper_doi               10.1021/ic501330j
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
'(C18 H18 Fe Mn N8 O2), 2(C24 H20 P), 0.5(C2 H5 O H), C3 H7 O H'
_chemical_formula_structural
'(P Ph4)2 [Mn(C12 H18 N2 O2) Fe (C N)6] * i-PrOH * 0.5(EtOH)'
_chemical_formula_sum            'C70 H69 Fe Mn N8 O3.5 P2'
_chemical_formula_weight         1251.06
_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                94.0850(10)
_cell_angle_beta                 110.0980(10)
_cell_angle_gamma                114.0380(10)
_cell_formula_units_Z            2
_cell_length_a                   13.3007(4)
_cell_length_b                   15.2241(4)
_cell_length_c                   18.5888(5)
_cell_measurement_temperature    100(2)
_cell_volume                     3128.88(16)
_computing_cell_refinement       'Apex2 V.1.27 (Bruker, 2005)'
_computing_data_collection       'Apex2 V.1.27 (Bruker, 2005)'
_computing_data_reduction        'Apex2 V.1.27 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL V6.22 (Bruker, 2000-2005)'
_computing_publication_material  'local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22202
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6974
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'based on intensities (SADABS, Bruker, 2005)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.468
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.114
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     800
_refine_ls_number_reflns         14307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+2.2167P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1200
_reflns_number_gt                10653
_reflns_number_total             14307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501330j_si_002.cif
_cod_data_source_block           443
_cod_original_cell_volume        3128.88(15)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C70 H69 Fe Mn N8 O3.50 P2'
_cod_database_code               4341478