Trapping of Octameric Water Cluster by the Neutral Unclosed Cryptand Environment
Dąbrowa, Kajetan; Ceborska, Magdalena; Jurczak, Janusz; Crystal Growth & Design 14 (2014) 4906–; doi:10.1021/cg501314m

data_4511986
_publ_section_title
;
 Trapping of Octameric Water Cluster by the Neutral Unclosed Cryptand
 Environment
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4906
_journal_paper_doi               10.1021/cg501314m
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C32 H43 N7 O13'
_chemical_formula_weight         733.73
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.251(3)
_cell_angle_beta                 74.914(3)
_cell_angle_gamma                80.515(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6293(4)
_cell_length_b                   10.5860(4)
_cell_length_c                   18.1620(7)
_cell_measurement_temperature    100(2)
_cell_volume                     1742.95(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.908
_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  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36384
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.74
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.9967
_exptl_absorpt_correction_T_min  0.9524
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         8213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0545P)^2^+0.1666P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1154
_reflns_number_gt                5584
_reflns_number_total             8213
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg501314m_si_002.cif
_cod_data_source_block           1-4H2O@100K
_cod_depositor_comments
'Adding full bibliography for 4511986--4511988.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4511986