Octabutyl-1κ^2^<i>C</i>,2κ^2^<i>C</i>,3κ^2^<i>C</i>,4κ^2^<i>C</i>-bis-μ~3~-oxo-1:2:3κ^3^<i>O</i>;1:3:4κ^3^<i>O</i>-tetrakis[μ-(2-pyridinecarboxylato <i>N</i>-oxide)]-1κ^2^<i>O</i>,<i>O</i>':2κ<i>O</i>;2κ<i>O</i>:3κ^2^<i>O</i>,<i>O</i>';3κ^2^<i>O</i>,<i>O</i>':4κ<i>O</i>;1κ^2^<i>O</i>,<i>O</i>':4κ<i>O</i>-tetratin Hydrate
Ng, Seik Weng; Acta Crystallographica Section C 54 (1998) 752–755; doi:10.1107/S010827019701891X

data_2007391
_publ_section_title
;Octabutyl-1\k^2^<i>C</i>,2\k^2^<i>C</i>,3\k^2^<i>C</i>,4\k^2^<i>C</i>-bis-\m~3~-oxo-1:2:3\k^3^<i>O</i>;1:3:4\k^3^<i>O</i>-tetrakis[\m-(2-pyridinecarboxylato
 <i>N</i>-oxide)]-1\k^2^<i>O</i>,<i>O</i>':2\k<i>O</i>;2\k<i>O</i>:3\k^2^<i>O</i>,<i>O</i>';3\k^2^<i>O</i>,<i>O</i>':4\k<i>O</i>;1\k^2^<i>O</i>,<i>O</i>':4\k<i>O</i>-tetratin
 Hydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              752
_journal_page_last               755
_journal_paper_doi               10.1107/S010827019701891X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Sn4 (O)2 (C4 H9)8 (C6 H4 N O3)4],H2 O'
_chemical_formula_moiety         'C56 H88 N4 O12 Sn4,H2 O1'
_chemical_formula_sum            'C56 H90 N4 O15 Sn4'
_chemical_formula_weight         1534.08
_chemical_name_common
'Bis[1,1,3,3-tetrabutyl-1,3-bis(picolinato-N-oxide)distannoxane] hydrate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                88.01(6)
_cell_angle_beta                 78.48(3)
_cell_angle_gamma                77.880(10)
_cell_formula_units_Z            2
_cell_length_a                   12.442(2)
_cell_length_b                   12.516(3)
_cell_length_c                   22.163(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    158(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      2.0
_cell_volume                     3306.3(13)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1990)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      158(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0779
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11702
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        12.25
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.555
_exptl_absorpt_correction_T_max  0.627
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_type   '\y scan (North et al., 1968)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'Triangular block'
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.109
_refine_diff_density_min         -0.966
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.900
_refine_ls_goodness_of_fit_obs   1.035
_refine_ls_hydrogen_treatment
;
 H atoms riding, U(H) = 1.5U~eq~(C);  H atoms of disordered water
  placed at calculated positions
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     684
_refine_ls_number_reflns         11647
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      0.940
_refine_ls_restrained_S_obs      1.086
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_obs          .0486
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0782P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1331
_refine_ls_wR_factor_obs         .1216
_reflns_number_observed          7546
_reflns_number_total             11647
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sx1060.cif
_cod_data_source_block           snpic
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not measured' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0782P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0782P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3306.0(10)
_cod_database_code               2007391