A self-assembled, π-stacked complex as a finely-tunable magnetic aligner for biomolecular NMR applications.
Sato, Sota; Takeuchi, Ryosuke; Yagi-Utsumi, Maho; Yamaguchi, Takumi; Yamaguchi, Yoshiki; Kato, Koichi; Fujita, Makoto; Chemical communications (Cambridge, England) 51 (2015) 2540–2543; doi:10.1039/c4cc09354b

data_7116174
_publ_section_title
;
 A self-assembled, \p-stacked complex as a finely-tunable magnetic aligner
 for biomolecular NMR applications.
;
_journal_issue                   13
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2540
_journal_page_last               2543
_journal_paper_doi               10.1039/c4cc09354b
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C316.5 H366 N93 O111 Pd12'
_chemical_formula_weight         8525.82
_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     'charge flipping'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-03-01 deposited with the CCDC.
2014-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                107.7170(10)
_cell_angle_beta                 92.383(2)
_cell_angle_gamma                103.950(2)
_cell_formula_units_Z            2
_cell_length_a                   23.379(3)
_cell_length_b                   27.150(3)
_cell_length_c                   43.649(5)
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      20.78
_cell_measurement_theta_min      1.06
_cell_volume                     25415(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX-II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Yadokari-XG 2009'
_computing_publication_material  'Yadokari-XG 2009'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    superflip
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'oscillation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating anode target'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1284
_diffrn_reflns_av_sigmaI/netI    0.1784
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            153910
_diffrn_reflns_theta_full        20.78
_diffrn_reflns_theta_max         20.78
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_T_max  0.9904
_exptl_absorpt_correction_T_min  0.9135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             8712
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.047
_refine_diff_density_min         -1.042
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2195
_refine_ls_number_reflns         52489
_refine_ls_number_restraints     155
_refine_ls_restrained_S_all      1.504
_refine_ls_R_factor_all          0.2795
_refine_ls_R_factor_gt           0.1695
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4435
_refine_ls_wR_factor_ref         0.4931
_reflns_number_gt                24166
_reflns_number_total             52489
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4cc09354b2.cif
_cod_data_source_block           p-1
_cod_depositor_comments          'Adding full bibliography for 7116174.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C316.50 H366 N93 O111 Pd12'
_cod_database_code               7116174