2[(C~6~H~11~)~2~NH~2~]^+^.[Sn(O~2~CCH~2~CH~2~CO~2~)(C~4~H~9~)~3~]^{-^}.1/2(O~2~CCH~2~CH~2~CO~2~)^2{-^}.H~2~O, an Organostannate Consisting of Linear Polyanionic Tributyl(succinato)stannate Chains Hydrogen Bonded into Layers by a [Tetrakis(dicyclohexylammonium) Succinate Dihydrate] Dicationic Network
Ng, Seik Weng; Holeček, Jaroslav; Acta Crystallographica Section C 54 (1998) 750–752; doi:10.1107/S010827019701888X

data_2007387
_publ_section_title
;2[(C~6~H~11~)~2~NH~2~]^+^.[Sn(O~2~CCH~2~CH~2~CO~2~)(C~4~H~9~)~3~]^{-^}.1/2(O~2~CCH~2~CH~2~CO~2~)^2{-^}.H~2~O,
 an Organostannate Consisting of Linear Polyanionic
 Tributyl(succinato)stannate Chains Hydrogen Bonded into Layers by a
 [Tetrakis(dicyclohexylammonium) Succinate Dihydrate] Dicationic Network
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              750
_journal_page_last               752
_journal_paper_doi               10.1107/S010827019701888X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac
;
 (C12 H24 N)4 [Sn(C4 H4 O4) (C4 H9)3]2
 (C4 H4 O4), (H2 O)2
;
_chemical_formula_sum            'C84 H166 N4 O14 Sn2'
_chemical_formula_weight         1693.58
_chemical_name_systematic
;
 (Dicyclohexylammonium succinatotributylstannate)^.^1/2(dicyclohexylammonium
 succinate) 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                84.48(2)
_cell_angle_beta                 65.25(2)
_cell_angle_gamma                86.76(2)
_cell_formula_units_Z            1
_cell_length_a                   13.068(3)
_cell_length_b                   13.715(3)
_cell_length_c                   14.312(3)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    158(2)
_cell_measurement_theta_max      12.46
_cell_measurement_theta_min      2.24
_cell_volume                     2318.3(10)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_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  0.0547
_diffrn_reflns_av_sigmaI/netI    0.1481
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8129
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        6.84
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'Rhombic block'
_exptl_crystal_F_000             910
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.555
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.032
_refine_ls_goodness_of_fit_obs   1.079
_refine_ls_hydrogen_treatment
'H atoms riding, U(H) = 1.5U~eq~(C,N); water H atoms located and refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         8080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_restrained_S_obs      1.079
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_obs          .0690
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0506P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1602
_refine_ls_wR_factor_obs         .1255
_reflns_number_observed          5229
_reflns_number_total             8081
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sx1058.cif
_cod_data_source_block           snsucc2
_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^)+(0.0506P)^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^)+(0.0506P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2019-11-12
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C42 H83 N2 O7 Sn'
_cod_original_formula_weight         846.79
_cod_original_formula_iupac
;
 (C12 H24 N)2 [Sn(C4 H4 O4) (C4 H9)3]
 (C4 H4 O4)0.5, H2 O
;
_cod_original_formula_units_Z            2
_cod_original_cell_volume        2318.4(9)
_cod_database_code               2007387