Pseudomerohedrally twinned monoclinic structure of unfolded `free' nonactin: comparative analysis of its large conformational change upon encapsulation of alkali metal ions
Guzei, Ilia A.; Wang, Cheng; Zhan, Yulian; Dolomanov, Oleg V.; Cheng, Yi-Qiang; Acta Crystallographica Section C 65 (2009) o521–o524; doi:10.1107/S0108270109033083

data_2017366
_publ_section_title
;
 Pseudomerohedrally twinned monoclinic structure of unfolded `free'
 nonactin: comparative analysis of its large conformational change upon
 encapsulation of alkali metal ions
;
_journal_coeditor_code           SQ3212
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o521
_journal_page_last               o524
_journal_paper_doi               10.1107/S0108270109033083
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C40 H64 O12'
_chemical_formula_moiety         'C40 H64 O12'
_chemical_formula_sum            'C40 H64 O12'
_chemical_formula_weight         736.91
_chemical_name_common            nonactin
_chemical_name_systematic
;
nonactin
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 113.120(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.252(10)
_cell_length_b                   5.569(2)
_cell_length_c                   28.270(11)
_cell_measurement_reflns_used    9798
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      68.7773
_cell_measurement_theta_min      6.3052
_cell_volume                     4091(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2009)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and OLEX2 (Dolomanov <i>et al.</i>,  2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker SMART APEXII area-detector'
_diffrn_measurement_method       '0.70\% \w and 0.7\% \f '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Cu-K\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            51667
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         69.51
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.9175
_exptl_absorpt_correction_T_min  0.6940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0784P)^2^+1.1388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                7285
_reflns_number_total             7460
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3212.cif
_cod_data_source_block           I
_cod_original_cell_volume        4090(3)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2017366
_cod_database_fobs_code          2017366