Triple-Stranded Metallo-Helicates Addressable as Lloyd's Electron Spin Qubits
Yasushi Morita; Yumi Yakiyama; Shigeaki Nakazawa; Tsuyoshi Murata; Tomoaki Ise; Daisuke Hashizume; Daisuke Shiomi; Kazunobu Sato; Masahiro Kitagawa; Kazuhiro Nakasuji; Takeji Takui; Journal of the American Chemical Society 132 (2010) 6944–6946; doi:10.1021/ja102030w

data_4102458
_publ_contact_author_email       morita@chem.sci.osaka-u.ac.jp
_publ_contact_author_fax         +81-6-6850-5395
_publ_contact_author_name        'Morita, Yasushi'
_publ_contact_author_phone       +81-6-6850-5393
_publ_section_title
;
 Triple-Stranded Metallo-Helicates Addressable as Lloyd's Electron Spin
 Qubits
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6944
_journal_page_last               6946
_journal_paper_doi               10.1021/ja102030w
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety
'C36 H30 Mn2 N24, 4(N O3), 1.10(C3 H6 O), 0.91(C H4 O)'
_chemical_formula_sum            'C40.18 H40.18 Mn2 N28 O14'
_chemical_formula_weight         1249.17
_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
_cell_angle_beta                 110.365(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.302(6)
_cell_length_b                   15.691(6)
_cell_length_c                   21.597(7)
_cell_measurement_reflns_used    21401
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_cell_volume                     5497(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    Mercury
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w-scan
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25763
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_T_max  0.717
_exptl_absorpt_correction_T_min  0.501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995).
Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2557
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.60
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6270
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0817P)^2^+5.1740P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1446
_reflns_number_gt                5194
_reflns_number_total             6270
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja102030w_si_002.cif
_cod_data_source_block           '[Mn2(QIm)3](NO3)4'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4102458