Molecular Engineering To Control the Magnetic Interaction between Single-Chain Magnets Assembled in a Two-Dimensional Network
Luminita M. Toma; Catalina Ruiz-Pérez; Jorge Pasán; Wolfgang Wernsdorfer; Francesc Lloret; Miguel Julve; Journal of the American Chemical Society 134 (2012) 15265–15268; doi:10.1021/ja307042z

data_4118648
_publ_contact_author_address
;Laboratorio de Rayos X y Materiales Moleculares
 Dpto. F\'isica Fundamental II. Facultad de F\'isica
 Universidad de La Laguna
 E-38204. La Laguna. Tenerife
 Spain
;
_publ_contact_author_email       caruiz@ull.es
_publ_contact_author_fax         +34922318320
_publ_contact_author_name        'Professor Catalina Ruiz-P\'erez'
_publ_contact_author_phone       +34922318300
_publ_section_title
;
 Molecular Engineering To Control the Magnetic Interaction between
 Single-Chain Magnets Assembled in a Two-Dimensional Network
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15265
_journal_page_last               15268
_journal_paper_doi               10.1021/ja307042z
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C44 H34 Co Fe2 N14 O2'
_chemical_formula_weight         957.42
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.35(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.324(3)
_cell_length_b                   14.1543(4)
_cell_length_c                   11.9424(4)
_cell_measurement_temperature    293(2)
_cell_volume                     4740.8(9)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    CRYSTALMAKER
_computing_publication_material  'PARST97 (Nardelli, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0717
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15862
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         5.16
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.000
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            braun
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       naddels
_exptl_crystal_F_000             1948
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.360
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.813
_refine_ls_shift/su_mean         0.543
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1386P)^2^+65.1580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2308
_refine_ls_wR_factor_ref         0.2576
_reflns_number_gt                2861
_reflns_number_total             4116
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja307042z_si_001.cif
_cod_data_source_block           compound1
_cod_original_cell_volume        4740.8(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4118648