Single-crystal to single-crystal phase transition of cucurbit[5]uril hydrochloride hydrates: large water-filled channels transforming to layers of unusual stability.
Bardelang, David; Udachin, Konstantin A; Anedda, Roberto; Moudrakovski, Igor; Leek, Donald M; Ripmeester, John A; Ratcliffe, Christopher I; Chemical communications (Cambridge, England)  (2008) 4927–4929; doi:10.1039/b807033d

data_7103420
_publ_section_title
;
 Single-crystal to single-crystal phase transition of cucurbit[5]uril
 hydrochloride hydrates: large water-filled channels transforming to
 layers of unusual stability.
;
_journal_issue                   40
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4927
_journal_page_last               4929
_journal_paper_doi               10.1039/b807033d
_journal_year                    2008
_chemical_formula_sum            'C30 H45 Cl2 N20 O17.5'
_chemical_formula_weight         1036.76
_chemical_name_common            cucurbit(5)uril
_chemical_name_systematic
;
?
;
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_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            2
_cell_length_a                   14.280(4)
_cell_length_b                   11.560(3)
_cell_length_c                   13.183(3)
_cell_measurement_temperature    100.0(10)
_cell_volume                     2176.2(9)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'ATOMS V.5.0'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       ' \f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.1190
_diffrn_reflns_av_sigmaI/netI    0.0865
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15278
_diffrn_reflns_theta_full        23.42
_diffrn_reflns_theta_max         23.42
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_T_max  0.9805
_exptl_absorpt_correction_T_min  0.8864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1078
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.386
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.185
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.4(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         3289
_refine_ls_number_restraints     172
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.1535
_refine_ls_R_factor_gt           0.1102
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1580P)^2^+20.7790P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2653
_refine_ls_wR_factor_ref         0.3116
_reflns_number_gt                2378
_reflns_number_total             3289
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b807033d.txt
_cod_data_source_block           dav6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '100.0(1)K' was changed to
'100.0(10)' - the value should be numeric and without a unit
designator.

'_diffrn_ambient_temperature' value '100.0(1)K' was
changed to '100.0(10)' - the value should be numeric and without a
unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      Pmn2(1)
_cod_original_formula_sum        'C30 H45 Cl2 N20 O17.50'
_cod_database_code               7103420