Magnetic properties of a novel family of ferrous cubanes
Francesco Piga; Fabrizio Moro; Itana Krivokapic; Alexander J. Blake; Ruth Edge; Eric J. L. McInnes; Fernando Luis; Marco Evangelisti; David J. Evans; Jonathan McMaster; Joris van Slageren; Chem.Commun. 48 (2012) 2430–; doi:10.1039/c2cc16853g

data_7107402
_publ_section_title
;
 Magnetic properties of a novel family of ferrous cubanes
;
_journal_name_full               Chem.Commun.
_journal_page_first              2430
_journal_paper_doi               10.1039/c2cc16853g
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C14 H20 Cl2 Fe2 N2 O4'
_chemical_formula_sum            'C28 H40 Cl4 Fe4 N4 O8'
_chemical_formula_weight         925.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.0765(6)
_cell_length_b                   16.0765(6)
_cell_length_c                   29.839(2)
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.25
_cell_volume                     7712.0(7)
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2002)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    ' ? '
_computing_publication_material
'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       \w
_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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            23824
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.801
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2'
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.072
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.028
_refine_diff_density_max         1.606
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4452
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0543P)^2^+13.3786P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                4145
_reflns_number_total             4452
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc16853g.txt
_cod_data_source_block           fefplg
_cod_original_cell_volume        7712.1(7)
_cod_original_sg_symbol_H-M      'I-42d '
_cod_database_code               7107402
_nottingham_internal_coll_name   FEFPLG
_nottingham_internal_coll_number 9129
_nottingham_internal_coll_client FP/JVS
_nottingham_internal_coll_type   hemisphere
_nottingham_internal_coll_frame_time '45 s'
_nottingham_internal_coll_frame_width '0.3 degrees'
_nottingham_internal_coll_frame_method \w
_nottingham_internal_coll_user   FP
_nottingham_internal_coll_date   21/01/2010
_nottingham_internal_process_user FP
_nottingham_internal_process_date 13/09/2010
_nottingham_internal_solution_user FP
_nottingham_internal_solution_date 20/10/2010
_nottingham_internal_refinement_user FP
_nottingham_internal_refinement_date 20/10/2010