Hexagonal prismatic dodecameric water cluster: a building unit of the five-fold interpenetrating six-connected supramolecular network
Xiaoju Li; Xiahong Xu; Daqiang Yuan; Xiulan Weng; Chem.Commun. 48 (2012) 9014–; doi:10.1039/c2cc34412b

data_7108266
_publ_section_title
;
 Hexagonal prismatic dodecameric water cluster: a building unit of the
 five-fold interpenetrating six-connected supramolecular network
;
_journal_name_full               Chem.Commun.
_journal_page_first              9014
_journal_paper_doi               10.1039/c2cc34412b
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C6 H13 N2 O2'
_chemical_formula_weight         145.18
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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            18
_cell_length_a                   21.5759(8)
_cell_length_b                   21.5759(8)
_cell_length_c                   9.3544(6)
_cell_measurement_temperature    173(2)
_cell_volume                     3771.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9897
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.61
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.9637
_exptl_absorpt_correction_T_min  0.9531
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1422
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.43
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1909
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0840P)^2^+1.1642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1511
_reflns_number_gt                1490
_reflns_number_total             1909
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc34412b.txt
_cod_data_source_block           d:\wrh\wdb\mim-c4\w
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7108266