Protonated azacryptate hosts for nitrate and perchlorate
Hynes, Michael J.; Maubert, Beatrice; McKee, Vickie; Town, Raewyn M.; Nelson, Jane; Journal of the Chemical Society, Dalton Transactions  (2000) 2853–; doi:10.1039/b003249m

data_7009739
_publ_section_title
;
 Protonated azacryptate hosts for nitrate and perchlorate
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2853
_journal_paper_doi               10.1039/b003249m
_journal_year                    2000
_chemical_formula_sum            'C36 H66 Cl6 N8 O27'
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_space_group_IT_number           198
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_atom_sites_solution_primary     direct
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_cell_angle_beta                 90.00
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_cell_formula_units_Z            4
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_computing_cell_refinement       'Siemens XSCANS'
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_diffrn_measured_fraction_theta_full 0.999
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_diffrn_measurement_method       '\w scans'
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_diffrn_standards_decay_%        0
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_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.419
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'trigonal prism'
_exptl_crystal_F_000             2624
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_structure_factor_coef Fsqd
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'calc w=1/[\s^2^(Fo^2^)+(0.0603P)^2^+4.7820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003249m.txt
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

data name '_atom_site_symmetry_multiplicit' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        5307.5(12)
_cod_original_sg_symbol_H-M      P2(1)3
_cod_database_code               7009739