The first unequivocally ferromagnetically coupled squarato complex: origin of the ferromagnetism in an interlocked 3D Fe(II) system
Konar, Sanjit; Corbella, Montserrat; Zangrando, Ennio; Ribas, Joan; Chaudhuri, Nirmalendu Ray; Chemical Communications (Cambridge, United Kingdom)  (2003) 1424–1425; doi:10.1039/b302076b

data_7113722
_publ_section_title
;
 The first unequivocally ferromagnetically coupled squarato complex:
 origin of the ferromagnetism in an interlocked 3D Fe(II) system
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   12
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1424
_journal_page_last               1425
_journal_paper_doi               10.1039/b302076b
_journal_year                    2003
_chemical_formula_moiety
'[(C10 H8 N2) (C4 O4 2-) 2(H2 O) Fe 2+] 3(H2 O)'
_chemical_formula_sum            'C14 H18 Fe N2 O9'
_chemical_formula_weight         414.15
_chemical_name_common
'(4,4'-bipyridine)-(squarate)-(bis-aquo)-iron(ii) trihydrated'
_chemical_name_systematic
;
(4,4'-bipyridine)-(squarate)-(bis-aquo)-iron(II) trihydrated
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.07(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.198(4)
_cell_length_b                   11.456(3)
_cell_length_c                   8.099(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1771.2(8)
_computing_cell_refinement       'Mosflm (J. Appl. Cryst., 1993, 21, 67)'
_computing_data_collection       'Nonius xpress'
_computing_data_reduction        'Mosflm (J. Appl. Cryst., 1993, 21, 67)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.63 (Farrugia, 1999)'
_computing_structure_refinement  'Shelxl-97 (Sheldrick, 1997)'
_computing_structure_solution    'Shelxs-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'image plate dip1030'
_diffrn_measurement_method       'laser scanner'
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4065
_diffrn_reflns_theta_full        28.60
_diffrn_reflns_theta_max         28.60
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  0.8657
_exptl_absorpt_correction_T_min  0.6301
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            'orange brown'
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         2119
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.289
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0502
_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^)+(0.0562P)^2^+3.9880P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1431
_reflns_number_gt                1757
_reflns_number_total             2119
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7103703
_cod_data_source_file            b302076b.txt
_cod_data_source_block           B302076B
_cod_original_cell_volume        1771.2(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7113722