Highly symmetric columnar channels in metal-free cucurbit[n]uril hydrate crystals (n = 6, 8)
Bardelang, David; Udachin, Konstantin A.; Leek, Donald M.; Ripmeester, John A.; CrystEngComm 9 (2007) 973–; doi:10.1039/b711285h

data_7203096
_publ_section_title
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 Highly symmetric columnar channels in metal-free cucurbit[n]uril
 hydrate crystals (n = 6, 8)
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_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              973
_journal_paper_doi               10.1039/b711285h
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C18 H55 Cl N12 O24'
_chemical_formula_weight         859.19
_chemical_name_systematic
;
?
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_space_group_IT_number           191
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   14.4486(3)
_cell_length_b                   14.4486(3)
_cell_length_c                   10.5175(5)
_cell_measurement_temperature    100(2)
_cell_volume                     1901.49(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.1(10)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0075
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            61633
_diffrn_reflns_theta_full        31.17
_diffrn_reflns_theta_max         31.17
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  0.9604
_exptl_absorpt_correction_T_min  0.8877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.739
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.219
_refine_ls_extinction_coef       0.049(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   2.232
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1226
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      2.224
_refine_ls_R_factor_all          0.1581
_refine_ls_R_factor_gt           0.1471
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4227
_refine_ls_wR_factor_ref         0.4548
_reflns_number_gt                1029
_reflns_number_total             1226
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711285h.txt
_cod_data_source_block           david14
_cod_depositor_comments
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The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '-173.0(1)' was changed to
'100.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_original_sg_symbol_H-M      P6/mmm
_cod_database_code               7203096