1,4,7,10,13-Pentaoxa-16,19-dithiacyclohenicosane Sesquihydrate at 150 K
Blake, A. J.; Gould, R. O.; Harris, S. G.; Parsons, S.; Radek, C.; Schröder, M.; Acta Crystallographica Section C 51 (1995) 2186–2189; doi:10.1107/S0108270195005142

data_2004028
_publ_section_title
;
 1,4,7,10,13-Pentaoxa-16,19-dithiacyclohenicosane Sesquihydrate at 150
 K
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2186
_journal_page_last               2189
_journal_paper_doi               10.1107/S0108270195005142
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C14 H28 O5 S2 , 3/2 H2 O'
_chemical_formula_sum            'C14 H31 O6.5 S2'
_chemical_formula_weight         367.5
_chemical_name_systematic
'1,4,7,10,13-pentaoxa-16,19-dithiacyclohenicosane sesquihydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.52(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.550(12)
_cell_length_b                   11.750(8)
_cell_length_c                   18.531(9)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      13
_cell_volume                     3820(4)
_computing_cell_refinement       'Stoe DIF4 (Stoe & Cie, 1990a)'
_computing_data_collection       'Stoe DIF4 (Stoe & Cie, 1990a)'
_computing_data_reduction        'Stoe REDU4 (Stoe & Cie, 1990b)'
_computing_molecular_graphics
;
SHELXTL/PC (Sheldrick, 1992), CAMERON (Pearce & Watkin, 1993).
;
_computing_publication_material  'CALC (Gould & Taylor, 1985)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution
;
SHELXTL/PC (Sheldrick, 1992), CAMERON (Pearce & Watkin, 1993).
;
_diffrn_ambient_temperature      150.0(2)
_diffrn_measurement_device       'Stoe Stadi-4 four-circle diffractometer'
_diffrn_measurement_method
;
\w-2\q scans [\w half-width (1.5 + 0.35tan\q)\%]
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1406
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5424
_diffrn_reflns_theta_max         22.51
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.295
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type
;
\y-scans (North, Phillips & Mathews, 1968)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_description       Column
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.097
_refine_ls_goodness_of_fit_obs   1.172
_refine_ls_hydrogen_treatment
;
The hydrogen atoms in the water of crystallization were refined with r(O-H)
and r(HH) restrained to chemically reasonable values of 1.000(5) and
1.59(1) \%A, respectively.  Other hydrogen atoms were
allowed to ride on their neighbouring carbon atoms with U~iso~ = 1.2U~eq~(C).
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         4861
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.440
_refine_ls_restrained_S_obs      1.169
_refine_ls_R_factor_all          0.1352
_refine_ls_R_factor_obs          0.0714
_refine_ls_shift/esd_max         0.345
_refine_ls_shift/esd_mean        0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^)+(0.0831P)^2^+14.20P] where P =
(F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.2805
_refine_ls_wR_factor_obs         0.1766
_reflns_number_observed          3064
_reflns_number_total             4976
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1168.cif
_cod_data_source_block           21s2o5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 (21
time).

'_geom_angle_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 (21
time).

'_geom_torsion_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 (21 time).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

Adding the _chemical_name_systematic value from the title as suggested
by the authors in their original _chemical_name_systematic value ;)

Saulius Gra\<zulis
2017-03-28

;
_cod_original_cell_volume        3820.(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004028