Bistable Multifunctionality and Switchable Strong Ferromagnetic-to-Antiferromagnetic Coupling in a One-Dimensional Rhodium(I)-Semiquinonato Complex.
Mitsumi, Minoru; Nishitani, Takashi; Yamasaki, Shota; Shimada, Nayuta; Komatsu, Yuuki; Toriumi, Koshiro; Kitagawa, Yasutaka; Okumura, Mitsutaka; Miyazaki, Yuji; Górska, Natalia; Inaba, Akira; Kanda, Akinori; Hanasaki, Noriaki; Journal of the American Chemical Society 136 (2014) 7026–7037; doi:10.1021/ja5017014

data_4121765
_publ_section_title
;
 Bistable Multifunctionality and Switchable Strong
 Ferromagnetic-to-Antiferromagnetic Coupling in a One-Dimensional
 Rhodium(I)-Semiquinonato Complex.
;
_journal_issue                   19
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7026
_journal_page_last               7037
_journal_paper_doi               10.1021/ja5017014
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C18 H24 O6 Rh'
_chemical_formula_sum            'C18 H24 O6 Rh'
_chemical_formula_weight         439.28
_chemical_name_common            '[Rh(3,6-DBSQ-4,5-(MeO)2)(CO)2]'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.449(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.0396(8)
_cell_length_b                   29.968(4)
_cell_length_c                   21.239(3)
_cell_measurement_reflns_used    8712
_cell_measurement_temperature    162(1)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      4.1001
_cell_volume                     3811.7(9)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (A. Altomare, 1999)'
_diffrn_ambient_temperature      162(1)
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_sigmaI/netI    0.0785
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27013
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         4.10
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  0.9235
_exptl_absorpt_correction_T_min  0.8379
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.836
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       0.000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         8399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.214
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0716
_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^)+(0.0100P)^2^+10.0598P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                6763
_reflns_number_total             8399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5017014_si_002.cif
_cod_data_source_block           publication_[Rh(3,6-DBSQ-4,5-(MeO)2)(CO)2]_162K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4121764--4121765.cif.
;
_cod_original_cell_volume        3811.6(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4121765