Minimal nucleotide duplex formation in water through enclathration in self-assembled hosts
Sawada, Tomohisa; Yoshizawa, Michito; Sato, Sota; Fujita, Makoto; Nature Chemistry 1 (2009) 53–; doi:10.1038/nchem.100

data_1545194
_publ_contact_author             'Makoto Fujita'
_publ_contact_author_email       mfujita@appchem.t.u-tokyo.ac.jp
_publ_section_title
;
 Minimal nucleotide duplex formation in water through enclathration in
 self-assembled hosts
;
_journal_issue                   1
_journal_name_full               'Nature Chemistry'
_journal_page_first              53
_journal_paper_doi               10.1038/nchem.100
_journal_volume                  1
_journal_year                    2009
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C93.5 H186.96 N36.71 O45.36 P Pt6'
_chemical_formula_weight         3753.01
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.445(3)
_cell_length_b                   26.734(3)
_cell_length_c                   28.033(4)
_cell_measurement_reflns_used    9071
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      21.721
_cell_measurement_theta_min      2.265
_cell_volume                     17570(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX-II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'focusing mirror'
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1189
_diffrn_reflns_av_sigmaI/netI    0.1199
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            198100
_diffrn_reflns_theta_full        27.24
_diffrn_reflns_theta_max         27.24
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    4.840
_exptl_absorpt_correction_T_max  0.8684
_exptl_absorpt_correction_T_min  0.7939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             7403
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.767
_refine_diff_density_min         -1.286
_refine_diff_density_rms         0.184
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.028(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1819
_refine_ls_number_reflns         39161
_refine_ls_number_restraints     868
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.2065
_refine_ls_R_factor_gt           0.0742
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1321P)^2^+6.7833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1899
_refine_ls_wR_factor_ref         0.2604
_reflns_number_gt                16363
_reflns_number_total             39161
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.100-s2.cif
_cod_data_source_block           sawa49
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2
_cod_original_formula_sum        'C93.50 H186.96 N36.71 O45.36 P Pt6'
_cod_database_code               1545194