Bis(dicyclohexylammonium) Aquadimethyldi(oxalato-<i>O</i>,<i>O</i>')stannate Ethanol Solvate
Ng, S. W.; Acta Crystallographica Section C 52 (1996) 2990–2992; doi:10.1107/S0108270196011286

data_2005821
_publ_contact_author
;
      Assoc. Prof. Seik Weng Ng
      Institute of Advanced Studies
      University of Malaya
      50603 Kuala Lumpur
      Malaysia
;
_publ_section_title
;
 Bis(dicyclohexylammonium)
 Aquadimethyldi(oxalato-<i>O</i>,<i>O</i>')stannate Ethanol Solvate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2990
_journal_page_last               2992
_journal_paper_doi               10.1107/S0108270196011286
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac
'(C12 H24 N)2 [Sn (C2 O4)2 (C H3)2 (H2 O)] , C2 H6 O'
_chemical_formula_moiety
'2[(C~6~H~11~)~2~H~2~N] [(CH~3~)~2~(C~2~O~4~)~2~(H~2~O)Sn].C~2~H~6~O'
_chemical_formula_sum            'C32 H62 N2 O10 Sn'
_chemical_formula_weight         753.53
_chemical_name_systematic
;
 Bis(dicyclohexylammonium) aquadimethyldioxalatostannate.ethanol
;
_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                 101.306(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.815(1)
_cell_length_b                   22.5637(8)
_cell_length_c                   13.224(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      12
_cell_volume                     3749.6(4)
_computing_cell_refinement       'CAD-4 VAX/PC'
_computing_data_collection       'CAD-4 VAX/PC (Enraf-Nonius, 1988)'
_computing_data_reduction
'NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics
'SHELXTL/PC (Sheldrick, 1990), PLUTON (Spek, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7901
_diffrn_reflns_theta_max         26.22
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        1.9
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9089
_exptl_absorpt_correction_type   '\y-scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.55
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.680
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.027
_refine_ls_goodness_of_fit_obs   1.096
_refine_ls_hydrogen_treatment
;
H atoms: U(H) = 1.5U~eq~(C,N,O); water H atoms were placed at calculated
positions
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7558
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_restrained_S_obs      1.096
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_obs          0.0345
_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^)+(0.0504P)^2^+0.7754P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0883
_refine_ls_wR_factor_obs         0.0836
_reflns_number_observed          6025
_reflns_number_total             7558
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1050.cif
_cod_data_source_block           ipt177
_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.

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^)+(0.0504P)^2^+0.7754P] 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^)+(0.0504P)^2^+0.7754P] 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        3749.4(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005821