Anion Dependent Water Clusters Encapsulated Inside a Cryptand Cavity
Li, Yu; Jiang, Long; Feng, Xiao-Long; Lu, Tong-Bu; Crystal Growth & Design 8 (2008) 3689–; doi:10.1021/cg800292e

data_4503697
_publ_section_title
;
 Anion Dependent Water Clusters Encapsulated Inside a Cryptand Cavity
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3689
_journal_paper_doi               10.1021/cg800292e
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C36 H98 N8 O31 S3'
_chemical_formula_weight         1235.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
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_symmetry_space_group_name_Hall  '-P 2ac 2ab'
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_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.590(2)
_cell_length_b                   19.487(2)
_cell_length_c                   31.312(3)
_cell_measurement_temperature    173(2)
_cell_volume                     11953(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -22
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_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -33
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_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  0.9479
_exptl_absorpt_correction_T_min  0.9281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5328
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0902P)^2^+39.5004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1704
_refine_ls_wR_factor_ref         0.2123
_reflns_number_gt                6373
_reflns_number_total             10367
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800292e_si_004.cif
_cod_data_source_block           qq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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        11954(2)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4503697