New Approach for Designing Single-Chain Magnets: Organization of Chains via Hydrogen Bonding between Nucleobases
Wei-Xiong Zhang; Takuya Shiga; Hitoshi Miyasaka; Masahiro Yamashita; Journal of the American Chemical Society 134 (2012) 6908–6911; doi:10.1021/ja300152k

data_4117851
_publ_contact_author_address
;Aramaki-Aza-Aoba 6-3, 
Aoba-ku, Sendai 980-8578, Japan
;
_publ_contact_author_email       yamasita@agnus.chem.tohoku.ac.jp
_publ_contact_author_fax         +81-22-795-6548
_publ_contact_author_name        'Yamashita Masahiro '
_publ_contact_author_phone       +81-22-795-6544
_publ_section_title
;
 New Approach for Designing Single-Chain Magnets: Organization of Chains
 via Hydrogen Bonding between Nucleobases
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6908
_journal_page_last               6911
_journal_paper_doi               10.1021/ja300152k
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety
'C64 H60 Mn2 N9 O6, 2(C4 H10 O), Cl O4, 2(C H3 O H), H2 O'
_chemical_formula_sum            'C74 H90 Cl Mn2 N9 O15'
_chemical_formula_weight         1490.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.808(3)
_cell_angle_beta                 95.034(3)
_cell_angle_gamma                94.5070(18)
_cell_formula_units_Z            2
_cell_length_a                   12.832(3)
_cell_length_b                   16.927(4)
_cell_length_c                   18.037(4)
_cell_measurement_reflns_used    15784
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      55.00
_cell_measurement_theta_min      8.06
_cell_volume                     3622.7(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15784
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         4.03
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_T_max  0.9600
_exptl_absorpt_correction_T_min  0.9060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     963
_refine_ls_number_reflns         15784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0525
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1573
_reflns_number_gt                11173
_reflns_number_total             15784
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja300152k_si_002.cif
_cod_data_source_block           comp1
_cod_original_cell_volume        3622.6(13)
_cod_database_code               4117851