Linear chains in polymeric dicyclohexylammonium tributyl(4-oxo-4<i>H</i>-pyran-2,6-dicarboxylato)stannate and methylphenylammonium tributyl(pyridine-2,6-dicarboxylato)stannate containing trigonal bipyramidal tin
Ng, Seik Weng; Shanmuga Sundara Raj, S.; Fun, Hoong-Kun; Razak, Ibrahim Abdul; Hook, James M.; Acta Crystallographica Section C 56 (2000) 966–968; doi:10.1107/S0108270100008106

data_2011278
_publ_section_title
;
 Linear chains in polymeric dicyclohexylammonium
 tributyl(4-oxo-4<i>H</i>-pyran-2,6-dicarboxylato)stannate and
 methylphenylammonium tributyl(pyridine-2,6-dicarboxylato)stannate
 containing trigonal bipyramidal tin
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              966
_journal_page_last               968
_journal_paper_doi               10.1107/S0108270100008106
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '(C12 H24 N)[Sn(C7 H2 O6 )(C4 H9 )3 ]'
_chemical_formula_moiety         'C12 H24 N + , C19 H29 O6 Sn - '
_chemical_formula_sum            'C31 H53 N O6 Sn'
_chemical_formula_weight         654.43
_chemical_name_systematic
;
  Dicyclohexylammonium 4-oxo-4H-pyran-2,6-dicarboxylatotributylstannate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.4540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.1212(3)
_cell_length_b                   18.0363(2)
_cell_length_c                   21.89370(10)
_cell_measurement_reflns_used    7059
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      1.14
_cell_volume                     7077.97(15)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full .992
_diffrn_measured_fraction_theta_max .992
_diffrn_measurement_device_type  'Siemens CCD area-detector diffractometer'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0550
_diffrn_reflns_av_sigmaI/netI    .0624
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36773
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    .759
_exptl_absorpt_correction_T_max  .8630
_exptl_absorpt_correction_T_min  .7614
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .20
_refine_diff_density_max         .743
_refine_diff_density_min         -.427
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         12367
_refine_ls_number_restraints     330
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          .1280
_refine_ls_R_factor_gt           .0681
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0667P)^2^+9.8444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1889
_reflns_number_gt                6929
_reflns_number_total             12367
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1382.cif
_cod_data_source_block           I
_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.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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 
;
_cod_original_cell_volume        7078.00(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011278
_cod_database_fobs_code          2011278