An Unusual Calix[4]arene Derivative Containing Phosphorus with Coordination Numbers 4, 5 and 6
Thönnessen, Holger; Jones, Peter G.; Schmutzler, Reinhard; Gloede, Jörg; Acta Crystallographica Section C 53 (1997) 1310–1312; doi:10.1107/S0108270197004721

data_2006485
_publ_section_title
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 An Unusual Calix[4]arene Derivative Containing Phosphorus with
 Coordination Numbers 4, 5 and 6
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1310
_journal_page_last               1312
_journal_paper_doi               10.1107/S0108270197004721
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C44 H52 Cl5 O4 P2 + P Cl6 -, C H2 Cl2'
_chemical_formula_sum            'C45 H54 Cl13 O4 P3'
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_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_computing_molecular_graphics    'XP (Siemens, 1994)'
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_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
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_diffrn_ambient_temperature      173(2)
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_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1244
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'w = 1/[\s^2^(Fo^2^)+(0.1087P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1818
_refine_ls_wR_factor_obs         .1587
_reflns_number_observed          6662
_reflns_number_total             9533
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1315.cif
_cod_data_source_block           gloed
_cod_depositor_comments
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The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (19 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_cell_volume        2721.1(5)
_cod_database_code               2006485