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_4102459
_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         'C21 H22 Cl3 N14 O8 Zn '
_chemical_formula_sum            'C21 H22 Cl3 N14 O8 Zn'
_chemical_formula_weight         770.23
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2009-03-20
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.7512(12)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   27.4205(13)
_cell_length_b                   12.9142(8)
_cell_length_c                   17.9911(9)
_cell_measurement_reflns_used    13138
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     6278.9(6)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2004
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.102
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30056
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.106
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3128.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.95
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     425
_refine_ls_number_reflns         7186
_refine_ls_R_factor_gt           0.0708
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0300P)^2^+60.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1771
_reflns_number_gt                3408
_reflns_number_total             7186
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja102030w_si_003.cif
_cod_data_source_block           '[Zn2(QIm)3](NO3)4'
_cod_original_formula_sum        'C21 H22 Cl3 N14 O8 Zn '
_cod_database_code               4102459