Cucurbit[6]uril <i>p</i>-phenylenediammonium diiodide decahydrate inclusion complex
Huang, Wei-Hao; Zavalij, Peter Y.; Isaacs, Lyle; Acta Crystallographica Section E 63 (2007) o1060–o1062; doi:10.1107/S160053680700387X

data_2212388
_publ_section_title
;
 Cucurbit[6]uril <i>p</i>-phenylenediammonium diiodide decahydrate
 inclusion complex
;
_journal_coeditor_code           TK2125
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1060
_journal_page_last               o1062
_journal_paper_doi               10.1107/S160053680700387X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C6 H10 N2 2+, 2I -, C36 H36 N24 O12, 10H2 O'
_chemical_formula_moiety         'C6 H10 N2 2+, 2(I -), C36 H36 N24 O12, 10H2 O'
_chemical_formula_sum            'C42 H66 I2 N26 O22'
_chemical_formula_weight         1541.01
_chemical_name_common            'CB6 diamine diiodine decahydrate'
_chemical_name_systematic
;
Cucurbit[6]uril p-phenylenediammonium diiodide decahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 & ZCIF'
_cell_angle_alpha                90
_cell_angle_beta                 90.447(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.854(3)
_cell_length_b                   15.460(4)
_cell_length_c                   15.279(4)
_cell_measurement_reflns_used    6948
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.1
_cell_volume                     2800.0(13)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XSHELL (Bruker, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  three-circle
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_av_sigmaI/netI    0.014
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31829
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        -0.1
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_description       prism
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.94
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6417
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.00
_refine_ls_R_factor_all          0.039
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.02P)^2^+9.444P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.083
_refine_ls_wR_factor_ref         0.085
_reflns_number_gt                5677
_reflns_number_total             6417
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2125.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2800.1(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2212388
_cod_database_fobs_code          2212388