Dicyclohexylammonium bis(chlorodifluoroacetato-κ<i>O</i>)cyclohexyldiphenylstannate(IV)
Teo, Yin Yin; Lo, Kong Mun; Ng, Seik Weng; Acta Crystallographica Section E 64 (2008) m726–m727; doi:10.1107/S1600536808011057

data_2218264
_publ_section_title
;
 Dicyclohexylammonium
 bis(chlorodifluoroacetato-\k<i>O</i>)cyclohexyldiphenylstannate(IV)
;
_journal_coeditor_code           TK2258
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m726
_journal_page_last               m727
_journal_paper_doi               10.1107/S1600536808011057
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'(C12 H24 N) [Sn (C6 H5)2 (C6 H11) (C Cl F2 O2)2]'
_chemical_formula_moiety         'C12 H24 N +, C22 H20 Cl2 F4 O4 Sn -'
_chemical_formula_sum            'C34 H44 Cl2 F4 N O4 Sn'
_chemical_formula_weight         796.29
_chemical_name_systematic
;
Dicyclohexylammonium
bis(chlorodifluoroacetato-\k<i>O</i>)cyclohexyldiphenylstannate(IV)
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90.3240(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.5469(3)
_cell_length_b                   17.2799(2)
_cell_length_c                   18.6963(2)
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      2.4
_cell_volume                     7284.11(15)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_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  0.033
_diffrn_reflns_av_sigmaI/netI    0.026
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            93218
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3256
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.24
_refine_diff_density_min         -2.03
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.33
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         16710
_refine_ls_number_restraints     240
_refine_ls_restrained_S_all      1.43
_refine_ls_R_factor_all          0.088
_refine_ls_R_factor_gt           0.066
_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^)+(0.1P)^2^+10.0P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.193
_refine_ls_wR_factor_ref         0.216
_reflns_number_gt                12483
_reflns_number_total             16710
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2258.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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        7284(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2218264
_cod_database_fobs_code          2218264