Molecular and Crystal Structure of 7-Fold V-Amylose Complexed with 2-Propanol
Nishiyama, Yoshiharu; Mazeau, Karim; Morin, Morgane; Cardoso, Mateus B.; Chanzy, Henri; Putaux, Jean-Luc; Macromolecules 43 (2010) 8628–; doi:10.1021/ma101794w

data_1502777
_publ_section_title
;
 Molecular and Crystal Structure of 7-Fold V-Amylose Complexed with
 2-Propanol
;
_journal_issue                   20
_journal_name_full               Macromolecules
_journal_page_first              8628
_journal_paper_doi               10.1021/ma101794w
_journal_volume                  43
_journal_year                    2010
_chemical_formula_sum            'C57 H116 O40'
_chemical_formula_weight         1440.00
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-09-08 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.29(3)
_cell_length_b                   29.30(3)
_cell_length_c                   8.010(8)
_cell_measurement_temperature    293(2)
_cell_volume                     6639(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.203
_diffrn_measured_fraction_theta_max 0.203
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.02508
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0751
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            110
_diffrn_reflns_theta_full        0.35
_diffrn_reflns_theta_max         0.35
_diffrn_reflns_theta_min         0.04
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             293
_refine_diff_density_max         NaN
_refine_diff_density_min         NaN
_refine_diff_density_rms         0.021
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   99.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         110
_refine_ls_number_restraints     3139
_refine_ls_restrained_S_all      0.835
_refine_ls_R_factor_all          0.3641
_refine_ls_R_factor_gt           0.3419
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5942
_refine_ls_wR_factor_ref         0.6098
_reflns_number_gt                78
_reflns_number_total             110
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma101794w_si_002.cif
_cod_data_source_block
Amylose_V-isopropanol_refined_with_continuous_solvent
_cod_original_cell_volume        6639(11)
_cod_database_code               1502777