Identification of a Near-Linear Supramolecular Water Dimer, (H2O)2, in the Channel of an Inorganic Framework Material
Sathi Manikumari; Vaddypally Shivaiah; Samar K. Das; Inorganic Chemistry 41 (2002) 6953–6955; doi:10.1021/ic025803x

data_4319087
_publ_section_title
;
 Identification of a Near-Linear Supramolecular Water Dimer, (H2O)2, in
 the Channel of an Inorganic Framework Material
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6953
_journal_page_last               6955
_journal_paper_doi               10.1021/ic025803x
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'Al H22 Mo6 Na3 O32'
_chemical_formula_weight         1205.77
_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                80.7850(10)
_cell_angle_beta                 75.2660(10)
_cell_angle_gamma                68.9210(10)
_cell_formula_units_Z            3
_cell_length_a                   12.0618(3)
_cell_length_b                   13.1570(4)
_cell_length_c                   14.1563(4)
_cell_measurement_temperature    183(2)
_cell_volume                     2021.43(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28895
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    2.913
_exptl_absorpt_correction_T_max  0.8004
_exptl_absorpt_correction_T_min  0.5934
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.971
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.453
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         11686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0289P)^2^+0.3152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0562
_reflns_number_gt                9885
_reflns_number_total             11686
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025803x_s2.cif
_cod_data_source_block           ic1str
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0289P)^2^+0.3152P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0289P)^2^+0.3152P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'H22 Al Mo6 Na3 O32'
_cod_database_code               4319087