Confinement of unprecedented tetrahedral water tetramers inside 1D hydrophobic channels of metal‒organic framework hosts
Yang, Ping; Zhou, Hai-Yun; Zhang, Kun; Ye, Bao-Hui; CrystEngComm 13 (2011) 5658–; doi:10.1039/c1ce05606a

data_7206563
_publ_section_title
;
 Confinement of unprecedented tetrahedral water tetramers inside 1D
 hydrophobic channels of metal--organic framework hosts
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              5658
_journal_paper_doi               10.1039/c1ce05606a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         '3(C68 H52 N8 O8 Zn2), 13(H2 O)'
_chemical_formula_sum            'C204 H182 N24 O37 Zn6'
_chemical_formula_weight         3953.96
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_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            6
_cell_length_a                   23.2562(6)
_cell_length_b                   23.2562(6)
_cell_length_c                   62.035(2)
_cell_measurement_temperature    293(2)
_cell_volume                     29056.6(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0746
_diffrn_reflns_av_sigmaI/netI    0.1150
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       76
_diffrn_reflns_limit_l_min       -67
_diffrn_reflns_number            26349
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  0.8047
_exptl_absorpt_correction_T_min  0.6871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12300
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.403
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     818
_refine_ls_number_reflns         12366
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1818
_refine_ls_R_factor_gt           0.0685
_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^)+(0.1101P)^2^+0.0100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1739
_refine_ls_wR_factor_ref         0.2321
_reflns_number_gt                4833
_reflns_number_total             12366
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05606a.txt
_cod_data_source_block           znl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' 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        29056.6(15)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7206563