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_7103421
_publ_section_title
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 Single-crystal to single-crystal phase transition of cucurbit[5]uril
 hydrochloride hydrates: large water-filled channels transforming to
 layers of unusual stability.
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_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 H48.75 Cl2.75 N20 O18'
_chemical_formula_weight         1075.13
_chemical_name_common            cucurbit(5)uril
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 91.999(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   37.248(3)
_cell_length_b                   14.1905(11)
_cell_length_c                   37.892(3)
_cell_measurement_temperature    100.0(10)
_cell_volume                     20016(2)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            149575
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_T_max  0.9797
_exptl_absorpt_correction_T_min  0.8715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8952
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.617
_refine_diff_density_min         -1.690
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.742
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1549
_refine_ls_number_reflns         17755
_refine_ls_number_restraints     143
_refine_ls_restrained_S_all      1.767
_refine_ls_R_factor_all          0.1618
_refine_ls_R_factor_gt           0.1273
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.003
_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          0.3796
_refine_ls_wR_factor_ref         0.4173
_reflns_number_gt                12658
_reflns_number_total             17755
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b807033d.txt
_cod_data_source_block           david2
_cod_depositor_comments
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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      C2/m
_cod_database_code               7103421