Synthesis of a novel heptacoordinated Fe(iii) dinuclear complex: experimental and theoretical study of the magnetic properties
Craig, Gavin A.; Barrios, Leoní A.; Costa, José Sánchez; Roubeau, Olivier; Ruiz, Eliseo; Teat, Simon J.; Wilson, Chick C.; Thomas, Lynne; Aromí, Guillem; Dalton Transactions 39 (2010) 4874–; doi:10.1039/b927032a

data_7025327
_publ_section_title
;
 Synthesis of a novel heptacoordinated Fe(iii) dinuclear complex:
 experimental and theoretical study of the magnetic properties
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              4874
_journal_paper_doi               10.1039/b927032a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C52 H34 Fe2 N14 O8 S4, C H4 O'
_chemical_formula_sum            'C53 H38 Fe2 N14 O9 S4'
_chemical_formula_weight         1254.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 109.62(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.493(3)
_cell_length_b                   23.530(5)
_cell_length_c                   10.094(2)
_cell_measurement_reflns_used    3610
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.3
_cell_measurement_theta_min      2.1
_cell_volume                     2571.2(11)
_computing_cell_refinement       'HKL-2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       MxCube
_computing_data_reduction        'HKL-2000 (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Single-axis HUBER diffractometer'
_diffrn_measurement_method       'phi rotation at various kappa'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'ESRF BM16'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.75140
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2970
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         2.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.021(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   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         2970
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1390P)^2^+0.8603P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.1874
_reflns_number_gt                2316
_reflns_number_total             2970
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b927032a.txt
_cod_data_source_block           cut
_cod_original_cell_volume        2571.2(10)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7025327