Bis(dicyclohexylammonium) tributyl(nitrilotriacetato)stannate
Ng, Seik Weng; Acta Crystallographica Section C 55 (1999) 1447–1449; doi:10.1107/S0108270199007295

data_2008892
_publ_section_title
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 Bis(dicyclohexylammonium) tributyl(nitrilotriacetato)stannate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1447
_journal_page_last               1449
_journal_paper_doi               10.1107/S0108270199007295
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Sn (C4 H9)3 (C6 H6 N1 O6)], 2C12 H24 N1'
_chemical_formula_moiety         '2(C12 H24 N), (C18 H33 N O6 Sn)'
_chemical_formula_sum            'C42 H81 N3 O6 Sn'
_chemical_formula_weight         842.79
_chemical_name_systematic
;
 Bis(dicyclohexylammonium) (nitrilotriacetato)tributylstannate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.443(2)
_cell_length_b                   20.758(4)
_cell_length_c                   23.478(5)
_cell_measurement_reflns_used    6607
_cell_measurement_temperature    162(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.15
_cell_volume                     4602.1(16)
_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, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      162(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Siemens CCD area-detector'
_diffrn_measurement_method       \w
_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  0.045
_diffrn_reflns_av_sigmaI/netI    0.0759
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19318
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.606
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.943
_refine_ls_abs_structure_details 'Flack & Schwarzenbach (1988)'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    'H atoms riding, U(H) = 1.5U~eq~(C,N)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8025
_refine_ls_number_restraints     187
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.063
_refine_ls_R_factor_gt           0.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0545P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.100
_reflns_number_gt                6038
_reflns_number_total             8025
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1549.cif
_cod_data_source_block           ksd
_cod_depositor_comments
;
 Changing the _geom_hbond_atom_site_label_H data item values to match
 the ones in the _atom_site_label data item.

 Antanas Vaitkus,
 2017-01-05

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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        4602.2(16)
_cod_database_code               2008892