Novel water clusters in the crystalline state: structures of a symmetrical, cyclic hexamer and an ‘opened-cube’ octamer
Doedens, Robert J.; Yohannes, Elizabeth; Khan, M. Ishaque; Chemical Communications  (2002) 62–; doi:10.1039/b108866a

data_7114556
_publ_section_title
;
 Novel water clusters in the crystalline state: structures of a
 symmetrical, cyclic hexamer and an &#x2018;opened-cube&#x2019; octamer
;
_journal_issue                   1
_journal_name_full               'Chemical Communications'
_journal_page_first              62
_journal_paper_doi               10.1039/b108866a
_journal_year                    2002
_chemical_formula_sum            'H72 Li6 Ni3 O82 S V18'
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_chemical_name_systematic
; 
? 
;
_space_group_IT_number           229
_symmetry_cell_setting           cubic
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_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                90.00
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_computing_cell_refinement       'Bruker SMART/SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT/SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART system'
_diffrn_measurement_method       '20s frames at 0.3 deg increments in \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count n/a
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_exptl_absorpt_coefficient_mu    3.077
_exptl_absorpt_correction_T_max  0.647
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'computed via SADABS'
_exptl_crystal_colour            'Deep Green'
_exptl_crystal_density_diffrn    2.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Octahedron
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.582
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_refine_ls_extinction_coef       n/a
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     41
_refine_ls_number_reflns         488
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.065P)^2^+32.0P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1271
_reflns_number_gt                484
_reflns_number_total             488
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b108866a.txt
_cod_data_source_block           isk16a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Im-3m
_cod_database_code               7114556