Mutual induced fit in cyclodextrin-rocuronium complexes.
Cooper, Alan; Nutley, Margaret; MacLean, Elizabeth J.; Cameron, Ken; Fielding, Lee; Mestres, Jordi; Palin, Ronald; Organic & biomolecular chemistry 3 (2005) 1863–1871; doi:10.1039/b415903a

data_7150104
_publ_section_title
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 Mutual induced fit in cyclodextrin-rocuronium complexes.
;
_journal_issue                   10
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1863
_journal_page_last               1871
_journal_paper_doi               10.1039/b415903a
_journal_volume                  3
_journal_year                    2005
_chemical_formula_sum            'C104 H83 Na8 O63 S8'
_chemical_formula_weight         1786.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           97
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4 2'
_symmetry_space_group_name_H-M   'I 4 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.135(2)
_cell_length_b                   23.135(2)
_cell_length_c                   31.904(3)
_cell_measurement_reflns_used    15476
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.051
_cell_measurement_theta_min      2.412
_cell_volume                     17076(3)
_computing_cell_refinement       'Bruker AXS SAINT v6.02a (Bruker 2000)'
_computing_data_collection       'Bruker AXS SMART v5.618'
_computing_data_reduction        'Bruker AXS SAINT v6.02a (Bruker 2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker AXS SMART CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6883
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            42850
_diffrn_reflns_theta_full        20.18
_diffrn_reflns_theta_max         20.18
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.9843
_exptl_absorpt_correction_T_min  0.9651
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5728
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.249
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         4507
_refine_ls_number_restraints     357
_refine_ls_restrained_S_all      1.948
_refine_ls_R_factor_all          0.2000
_refine_ls_R_factor_gt           0.1842
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4216
_refine_ls_wR_factor_ref         0.4435
_reflns_number_gt                3428
_reflns_number_total             4507
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b415903a.txt
_cod_data_source_block           dart79
_cod_depositor_comments
;

2023-11-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C416 H352 Na32 O252 S32'
_cod_original_formula_weight         11144.58
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_H-M      I422
_cod_database_code               7150104