Rational Design of a Photomagnetic Chain: Bridging Single-Molecule Magnets with a Spin-Crossover Complex
Rodica Ababei; Céline Pichon; Olivier Roubeau; Yang-Guang Li; Nicolas Bréfuel; Lionel Buisson; Philippe Guionneau; Corine Mathonière; Rodolphe Clérac; Journal of the American Chemical Society 135 (2013) 14840–14853; doi:10.1021/ja407570n

data_4120898
_publ_contact_author
;
        Rodolphe Clerac
        Centre de Recherche Paul Pascal
    115 avenue du Dr Schweitzer
        33600 PESSAC
    FRANCE
;
_publ_contact_author_email       clerac@crpp-bordeaux.cnrs.fr
_publ_contact_author_fax         '(33)5 56 84 56 00'
_publ_contact_author_phone       '(33)5 56 84 56 50'
_publ_section_title
;
 Rational Design of a Photomagnetic Chain: Bridging Single-Molecule
 Magnets with a Spin-Crossover Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14840
_journal_page_last               14853
_journal_paper_doi               10.1021/ja407570n
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         '8(C17 H23 Fe N7), 9(O)'
_chemical_formula_sum            'C136 H184 Fe8 N56 O9'
_chemical_formula_weight         3194.19
_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                 94.390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   10.8090(10)
_cell_length_b                   23.0980(10)
_cell_length_c                   15.5077(9)
_cell_measurement_reflns_used    95769
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      0.41
_cell_volume                     3860.4(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       CCD
_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  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22305
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  0.9534
_exptl_absorpt_correction_T_min  0.9098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       prism
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.287
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         7240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0701
_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^)+(0.1102P)^2^+9.1806P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1830
_refine_ls_wR_factor_ref         0.2096
_reflns_number_gt                4850
_reflns_number_total             7240
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja407570n_si_005.cif
_cod_data_source_block           fen5PHI-150k
_cod_database_code               4120898