Dicyclohexylammonium trimethylbis(hydrogen phenylphosphonato)stannate(IV)
Diop, Tidiane; Diop, Libasse; Diop, Cheikh A. K.; Molloy, Kieran C.; Kociok-Köhn, Gabriele; Acta Crystallographica Section E 67 (2011) m1872–m1873; doi:10.1107/S1600536811049567

data_2232983
_publ_section_title
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 Dicyclohexylammonium trimethylbis(hydrogen phenylphosphonato)stannate(IV)
;
_journal_coeditor_code           VN2021
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1872
_journal_page_last               m1873
_journal_paper_doi               10.1107/S1600536811049567
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C12 H24 N) [Sn (C H3)3 (C6 H6 O3 P)2]'
_chemical_formula_moiety         'C12 H24 N +, C15 H21 O6 P2 Sn -'
_chemical_formula_sum            'C27 H45 N O6 P2 Sn'
_chemical_formula_weight         660.27
_chemical_name_systematic
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Dicyclohexylammonium bis(hydrogen phenylphosphonato)trimethylstannate(IV)
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_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.625(3)
_cell_angle_beta                 103.687(3)
_cell_angle_gamma                111.996(3)
_cell_formula_units_Z            2
_cell_length_a                   10.8718(5)
_cell_length_b                   12.7103(7)
_cell_length_c                   13.3218(7)
_cell_measurement_reflns_used    47204
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     1580.41(15)
_computing_cell_refinement
'<i>DENZO</i> and <i>SCALEPACK</i> (Otwinowski & Minor, 1997)'
_computing_data_collection       '<i>COLLECT</i> (Nonius, 1998)'
_computing_data_reduction
'<i>DENZO</i> and <i>SCALEPACK</i> (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    '<i>ORTEP-3</i> (Farrugia, 1997)'
_computing_publication_material  '<i>WinGX</i> (Farrugia, 1999)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution
'<i>SIR97</i> (Altomare  <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '166 2.0 degree images with \w scans'
_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  0.0682
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21070
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         3.83
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_T_max  0.8332
_exptl_absorpt_correction_T_min  0.6752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SORTAV; Blessing, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.856
_refine_diff_density_min         -1.797
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         7212
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0655P)^2^+1.1841P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1237
_reflns_number_gt                6014
_reflns_number_total             7212
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vn2021.cif
_cod_data_source_block           I
_cod_original_cell_volume        1580.41(14)
_cod_database_code               2232983
_cod_database_fobs_code          2232983