Changing the volume of a giant macrocycle: the swelling of the macrocycle with organic solvents.
Harano, Aya; Tanaka, Minako; Nakagaki, Takeshi; Annaka, Masahiko; Ideta, Keiko; Goto, Kenta; Shinmyozu, Teruo; Organic & biomolecular chemistry 9 (2011) 3611–3614; doi:10.1039/c1ob05272a

data_7151890
_publ_section_title
;
 Changing the volume of a giant macrocycle: the swelling of the
 macrocycle with organic solvents.
;
_journal_issue                   10
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3611
_journal_page_last               3614
_journal_paper_doi               10.1039/c1ob05272a
_journal_volume                  9
_journal_year                    2011
_chemical_formula_moiety         'C205 H292 N16 O P12 Pt6'
_chemical_formula_sum            'C205 H292 N16 O P12 Pt6'
_chemical_formula_weight         4538.89
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
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_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
_cell_angle_alpha                93.385(6)
_cell_angle_beta                 108.751(6)
_cell_angle_gamma                95.706(5)
_cell_formula_units_Z            2
_cell_length_a                   21.913(3)
_cell_length_b                   23.156(3)
_cell_length_c                   23.850(4)
_cell_measurement_reflns_used    75259
_cell_measurement_temperature    133
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.99
_cell_volume                     11349(3)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
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_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.802
_exptl_absorpt_correction_T_max  0.766
_exptl_absorpt_correction_T_min  0.472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4580.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_refine_diff_density_max         5.600
_refine_diff_density_min         -2.990
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         51700
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_refine_ls_R_factor_gt           0.0888
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1485P)^2^+85.4620P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2755
_reflns_number_gt                36467
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c1ob05272a.txt
_cod_data_source_block           Pt091115
_cod_original_cell_volume        11350(3)
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