Guest-induced topological polymorphism of pseudo-cubic hydrogen bond networks—robust and adaptable supramolecular synthon
Yuge, Tetsuharu; Hisaki, Ichiro; Miyata, Mikiji; Tohnai, Norimitsu; CrystEngComm 10 (2008) 263–; doi:10.1039/b715926a

data_7201783
_publ_section_title
;
 Guest-induced topological polymorphism of pseudo-cubic hydrogen bond
 networks---robust and adaptable supramolecular synthon
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              263
_journal_paper_doi               10.1039/b715926a
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C199 H224 N8 O16 '
_chemical_formula_sum            'C199 H224 N8 O16'
_chemical_formula_weight         2984.00
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            6
_cell_length_a                   20.7677(6)
_cell_length_b                   20.7677(6)
_cell_length_c                   70.979(2)
_cell_measurement_reflns_used    29288
_cell_measurement_temperature    213.1
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.5
_cell_volume                     26511.7(13)
_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    SIR2002
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.126
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       85
_diffrn_reflns_limit_l_min       -85
_diffrn_reflns_number            83491
_diffrn_reflns_theta_full        68.22
_diffrn_reflns_theta_max         68.22
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9612.00
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.900
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5399
_refine_ls_R_factor_gt           0.1395
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0500P)^2^+20.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3228
_reflns_number_gt                2207
_reflns_number_total             5399
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b715926a.txt
_cod_data_source_block           '_TPhAA_isoBu3'
_cod_original_cell_volume        26511.5(14)
_cod_original_sg_symbol_H-M      'R -3 c:H'
_cod_original_formula_sum        'C199 H224 N8 O16 '
_cod_database_code               7201783