[Fe(bpym)(CN)4]-: A New Building Block for Designing Single-Chain Magnets
Luminita Marilena Toma; Rodrigue Lescouëzec; Jorge Pasán; Catalina Ruiz-Pérez; Jacqueline Vaissermann; Joan Cano; Rosa Carrasco; Wolfgang Wernsdorfer; Francesc Lloret; Miguel Julve; Journal of the American Chemical Society 128 (2006) 4842–4853; doi:10.1021/ja058030v

data_4110515
_publ_section_title
;
 [Fe(bpym)(CN)4]-: A New Building Block for Designing Single-Chain Magnets
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4842
_journal_page_last               4853
_journal_paper_doi               10.1021/ja058030v
_journal_volume                  128
_journal_year                    2006
_chemical_compound_source
;
 ?
;
_chemical_formula_moiety         '(P(C6H5)4 1+, [Fe(C8H6N4)(CN)4] 1-, H2O'
_chemical_formula_sum            'C36 H28 Fe N8 O P'
_chemical_formula_weight         675.48
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90
_cell_angle_beta                 117.261(10)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   33.6916(10)
_cell_length_b                   13.9812(10)
_cell_length_c                   31.1808(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      12.3
_cell_measurement_theta_min      12
_cell_volume                     13056.3(16)
_computing_cell_refinement
;
Cad4 Express, (Straver, 1992)
;
_computing_data_collection
;
 Cad4 Express, (Straver, 1992)
;
_computing_data_reduction
;
RC93 (Watkin, Prout & Lilley, 1994)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_solution
;
SHELXS 86 (Sheldrick, 1986)
;
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Enraf-Nonius CAD4
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            12212
_diffrn_reflns_theta_full        24.970
_diffrn_reflns_theta_max         24.970
_diffrn_reflns_theta_min         1.360
_diffrn_standards_decay_%        5.52
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
DIFABS (Walker & Stuart, 1983)
;
_exptl_crystal_colour            ' dark red '
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             5584
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.1520
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         6213
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1308
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.000504
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= 
Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
6.48 1.31 4.99 0.812 -0.623
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0612
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0578
_reflns_limit_h_max              35
_reflns_limit_h_min              -40
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              36
_reflns_limit_l_min              0
_reflns_number_gt                6213
_reflns_number_total             11472
_reflns_threshold_expression     I>1.50u(I)
_cod_data_source_file            ja058030vsi20060216_100938_1.cif
_cod_data_source_block           COMPOUND1
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        ' C36 H28 Fe1 N8 O1 P1 '
_cod_database_code               4110515