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_7150103
_publ_section_title
;
 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            'C136 H191 N2 Na7 O69 S8'
_chemical_formula_weight         3375.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 106.746(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.9377(17)
_cell_length_b                   31.857(2)
_cell_length_c                   26.5255(18)
_cell_measurement_reflns_used    25419
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.493
_cell_measurement_theta_min      2.244
_cell_volume                     20988(2)
_computing_cell_refinement       'Bruker AXS SAINT v6.02a'
_computing_data_collection       'Bruker AXS SMART'
_computing_data_reduction        'Bruker AXS SAINT v6.02a'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXM-97 (Sheldrick, 2000)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            67469
_diffrn_reflns_theta_full        16.69
_diffrn_reflns_theta_max         16.69
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_T_max  0.9897
_exptl_absorpt_correction_T_min  0.9599
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             7112
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.382
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2804
_refine_ls_number_reflns         25027
_refine_ls_number_restraints     7308
_refine_ls_restrained_S_all      1.849
_refine_ls_R_factor_all          0.2131
_refine_ls_R_factor_gt           0.1806
_refine_ls_shift/su_max          0.003
_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          0.4369
_refine_ls_wR_factor_ref         0.4681
_reflns_number_gt                18175
_reflns_number_total             25027
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b415903a.txt
_cod_data_source_block           dart84
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7150103