β-Cyclodextrin trimers enclosing an unusual organization of guest: The inclusion complex β-cyclodextrin/4-pyridinealdazine
Chatziefthimiou, Spyros D.; Yannakopoulou, Konstantina; Mavridis, Irene M.; CrystEngComm 9 (2007) 976–; doi:10.1039/b709155a

data_7203051
_publ_section_title
;
 \b-Cyclodextrin trimers enclosing an unusual organization of guest:
 The inclusion complex \b-cyclodextrin/4-pyridinealdazine
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              976
_journal_paper_doi               10.1039/b709155a
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety
;
'3(C42 H70 O35), 2(C12 H10 N4), 37 (H2 O)'
;
_chemical_formula_sum            'C150 H165.28 N8 O142.05'
_chemical_formula_weight         4352.98
_chemical_name_common
;cyclomaltoheptaose + N,N'-Bis-pyridin-4-ylmethylene-hydrazine
inclusion complex
;
_chemical_name_systematic
;
cyclomaltoheptaose + N,N'-Bis-pyridin-4-ylmethylene-hydrazine inclusion complex
;
_space_group_IT_number           1
_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                101.02(6)
_cell_angle_beta                 99.84(8)
_cell_angle_gamma                105.10(4)
_cell_formula_units_Z            1
_cell_length_a                   15.067(10)
_cell_length_b                   15.478(7)
_cell_length_c                   23.36(2)
_cell_measurement_temperature    100(2)
_cell_volume                     5021(6)
_computing_cell_refinement
;
'DENZO,Otwinowski Z, Minor W,Methods Enzymol 276:307,1997'
;
_computing_data_reduction
;
SCALEPACK,Otwinowski Z,Minor W,Methods Enzymol 276:307,1997
;
_computing_molecular_graphics
;
graphics program "Mercury", I. J. Bruno, J. C. Cole, P. R. Edgington,
M. K. Kessler, C. F. Macrae, P. McCabe, J. Pearson and R. Taylor,
Acta Crystallogr., B58, 389-397,2002
graphics program "O" Jones, T. A. & Kjeldgaad, M. (1993)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       oscillation
_diffrn_radiation_source
'SYNCHROTRON, EMBL/DESY, HAMBURG BEAMLINE X13'
_diffrn_radiation_type           SYNCHROTRON
_diffrn_radiation_wavelength     0.80150
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14599
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'diamond-shaped thin plates'
_exptl_crystal_F_000             2258
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.6(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2791
_refine_ls_number_reflns         14599
_refine_ls_number_restraints     363
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0653
_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^)+(0.1198P)^2^+6.6975P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1772
_refine_ls_wR_factor_ref         0.1804
_reflns_number_gt                13814
_reflns_number_total             14599
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b709155a.txt
_cod_data_source_block           cd_pyridinealdazine
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               7203051