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_4120896
_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
'C57 H67 Fe Mn2 N11 O4, 2(Cl O4), 0.5 (C H4 O)'
_chemical_formula_sum            'C57.5 H69 Cl2 Fe Mn2 N11 O12.5'
_chemical_formula_weight         1350.86
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 99.04(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.187(3)
_cell_length_b                   30.083(6)
_cell_length_c                   14.054(3)
_cell_measurement_temperature    150(2)
_cell_volume                     6341(2)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.961
_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  0.0230
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.936
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20149
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.799
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       block
_exptl_crystal_F_000             2804
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.149
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         10743
_refine_ls_number_restraints     441
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1032P)^2^+16.2391P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1717
_refine_ls_wR_factor_ref         0.1870
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8457
_reflns_number_total             10743
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja407570n_si_003.cif
_cod_data_source_block           trimer
_cod_original_formula_sum        'C57.50 H69 Cl2 Fe Mn2 N11 O12.50'
_cod_database_code               4120896
_shelx_estimated_absorpt_t_min   0.825
_shelx_estimated_absorpt_t_max   0.849
_shelxl_version_number           2013-2
_shelx_res_checksum              99178