#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/08/2200885.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2200885
loop_
_publ_author_name
'Amini, Mostafa M.'
'Yousefi, Mohammad'
'Ng, Seik Weng'
_publ_section_title
;
 Bis(aquamethyldiphenyltrifluoroacetatotin)--18-crown-6 (1/1)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m118
_journal_page_last               m120
_journal_paper_doi               10.1107/S1600536802003124
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
'[Sn (C2 F3 O2) (C H3) (C6 H5)2  (H2O)]2, C12 H24 O6'
_chemical_formula_moiety         '2C15 H15 F3 O3 Sn, C12 H24 O6'
_chemical_formula_sum            'C42 H54 F6 O12 Sn2'
_chemical_formula_weight         1102.23
_chemical_name_systematic
;
Bis(aquadiphenylmethyltrifluoroacetatotin)--18-crown-6 (1/1)
;
_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                106.1560(10)
_cell_angle_beta                 101.1770(10)
_cell_angle_gamma                107.2110(10)
_cell_formula_units_Z            1
_cell_length_a                   9.3175(9)
_cell_length_b                   12.0263(11)
_cell_length_c                   12.1632(12)
_cell_measurement_reflns_used    4178
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      1.83
_cell_volume                     1192.5(2)
_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      168(2)
_diffrn_measured_fraction_theta_full .986
_diffrn_measured_fraction_theta_max .986
_diffrn_measurement_device_type  'Siemens CCD area-detector'
_diffrn_measurement_method       ω
_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  .098
_diffrn_reflns_av_sigmaI/netI    .1062
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13839
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.127
_exptl_absorpt_correction_T_max  .946
_exptl_absorpt_correction_T_min  .729
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             556
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .05
_refine_diff_density_max         1.55
_refine_diff_density_min         -1.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          .086
_refine_ls_R_factor_gt           .060
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0872P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .140
_refine_ls_wR_factor_ref         .155
_reflns_number_gt                3066
_reflns_number_total             4135
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci6102.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2200885
_cod_database_fobs_code          2200885
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Sn1 .15882(6) .30984(5) .14065(5) .0222(2) Uani d . 1 . . Sn
F1 -.2763(7) .1886(7) -.2310(5) .081(2) Uani d . 1 . . F
F2 -.1263(8) .1615(8) -.3368(5) .096(3) Uani d . 1 . . F
F3 -.2052(8) .0317(6) -.2554(6) .082(2) Uani d . 1 . . F
O1 -.0289(6) .2026(5) -.0304(5) .0340(13) Uani d . 1 . . O
O2 .0926(7) .3131(6) -.1304(5) .0452(16) Uani d . 1 . . O
O3 .4611(6) .6993(5) .4266(5) .0359(14) Uani d . 1 . . O
O4 .7000(6) .6137(5) .3691(5) .0367(14) Uani d . 1 . . O
O5 .6665(6) .3819(5) .3940(5) .0352(14) Uani d . 1 . . O
O1w .3702(6) .4305(5) .3349(4) .0289(13) Uani d . 1 . . O
H1w1 .3969 .5090 .3655 .050 Uiso d . 1 . . H
H1w2 .4471 .4102 .3594 .050 Uiso d . 1 . . H
C1 .0391(9) .1932(7) .2268(7) .0284(19) Uani d . 1 . . C
C2 .0819(9) .2291(7) .3535(7) .0269(18) Uani d . 1 . . C
H2 .1665 .3056 .4019 .032 Uiso calc R 1 . . H
C3 .0022(9) .1544(8) .4077(7) .033(2) Uani d . 1 . . C
H3 .0320 .1799 .4927 .039 Uiso calc R 1 . . H
C4 -.1216(10) .0419(8) .3377(8) .036(2) Uani d . 1 . . C
H4 -.1764 -.0093 .3749 .043 Uiso calc R 1 . . H
C5 -.1646(10) .0048(8) .2135(7) .037(2) Uani d . 1 . . C
H5 -.2488 -.0721 .1659 .044 Uiso calc R 1 . . H
C6 -.0846(9) .0801(8) .1572(7) .0317(19) Uani d . 1 . . C
H6 -.1149 .0540 .0721 .038 Uiso calc R 1 . . H
C7 .3449(9) .2637(8) .0835(6) .0268(18) Uani d . 1 . . C
C8 .4253(9) .3201(7) .0133(6) .0290(19) Uani d . 1 . . C
H8 .3930 .3778 -.0147 .035 Uiso calc R 1 . . H
C9 .5518(10) .2913(9) -.0149(7) .039(2) Uani d . 1 . . C
H9 .6037 .3284 -.0629 .047 Uiso calc R 1 . . H
C10 .6025(10) .2075(9) .0276(8) .044(2) Uani d . 1 . . C
H10 .6900 .1894 .0103 .053 Uiso calc R 1 . . H
C11 .5218(11) .1511(9) .0960(8) .043(2) Uani d . 1 . . C
H11 .5546 .0936 .1239 .051 Uiso calc R 1 . . H
C12 .3950(9) .1777(7) .1237(7) .0316(19) Uani d . 1 . . C
H12 .3418 .1380 .1697 .038 Uiso calc R 1 . . H
C13 .1264(10) .4815(8) .1567(8) .039(2) Uani d . 1 . . C
H13a .1671 .5145 .0991 .059 Uiso calc R 1 . . H
H13b .1833 .5417 .2383 .059 Uiso calc R 1 . . H
H13c .0139 .4670 .1399 .059 Uiso calc R 1 . . H
C14 -.0153(10) .2312(7) -.1237(7) .0289(19) Uani d . 1 . . C
C15 -.1568(11) .1516(9) -.2380(7) .039(2) Uani d . 1 . . C
C16 .5851(10) .7671(8) .3917(8) .041(2) Uani d . 1 . . C
H16a .6764 .8214 .4636 .049 Uiso calc R 1 . . H
H16b .5500 .8210 .3532 .049 Uiso calc R 1 . . H
C17 .6334(10) .6801(9) .3057(8) .041(2) Uani d . 1 . . C
H17a .5409 .6208 .2366 .049 Uiso calc R 1 . . H
H17b .7122 .7277 .2751 .049 Uiso calc R 1 . . H
C18 .7476(11) .5251(9) .2940(8) .042(2) Uani d . 1 . . C
H18a .8359 .5688 .2687 .051 Uiso calc R 1 . . H
H18b .6587 .4683 .2213 .051 Uiso calc R 1 . . H
C19 .7984(10) .4525(9) .3659(8) .042(2) Uani d . 1 . . C
H19a .8409 .3955 .3193 .050 Uiso calc R 1 . . H
H19b .8827 .5105 .4409 .050 Uiso calc R 1 . . H
C20 .7046(11) .2952(9) .4451(9) .046(2) Uani d . 1 . . C
H20a .7947 .3414 .5193 .055 Uiso calc R 1 . . H
H20b .7353 .2374 .3875 .055 Uiso calc R 1 . . H
C21 .5656(11) .2230(8) .4731(8) .044(2) Uani d . 1 . . C
H21a .4711 .1888 .4023 .053 Uiso calc R 1 . . H
H21b .5837 .1522 .4914 .053 Uiso calc R 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F .0171 .0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Sn1 C7 . . 115.0(3) yes
C1 Sn1 C13 . . 118.8(3) yes
C1 Sn1 O1 . . 91.2(3) yes
C1 Sn1 O1w . . 88.4(2) yes
C7 Sn1 C13 . . 124.4(3) yes
C7 Sn1 O1 . . 97.4(2) yes
C7 Sn1 O1w . . 82.9(2) yes
C13 Sn1 O1 . . 94.6(3) yes
C13 Sn1 O1w . . 85.5(3) yes
O1 Sn1 O1w . . 179.6(2) yes
C14 O1 Sn1 . . 119.1(5) no
C16 O3 C21 . 2_666 112.1(7) no
C18 O4 C17 . . 112.5(6) no
C19 O5 C20 . . 111.0(6) no
Sn1 O1w H1w1 . . 120.0 no
Sn1 O1w H1w2 . . 124.4 no
H1w1 O1w H1w2 . . 109.6 no
C6 C1 C2 . . 118.7(7) no
C6 C1 Sn1 . . 119.7(6) no
C2 C1 Sn1 . . 121.5(6) no
C3 C2 C1 . . 120.9(7) no
C3 C2 H2 . . 119.5 no
C1 C2 H2 . . 119.5 no
C2 C3 C4 . . 120.1(7) no
C2 C3 H3 . . 119.9 no
C4 C3 H3 . . 119.9 no
C5 C4 C3 . . 119.8(7) no
C5 C4 H4 . . 120.1 no
C3 C4 H4 . . 120.1 no
C4 C5 C6 . . 120.7(8) no
C4 C5 H5 . . 119.7 no
C6 C5 H5 . . 119.7 no
C1 C6 C5 . . 119.8(8) no
C1 C6 H6 . . 120.1 no
C5 C6 H6 . . 120.1 no
C12 C7 C8 . . 118.6(7) no
C12 C7 Sn1 . . 117.9(6) no
C8 C7 Sn1 . . 123.3(6) no
C9 C8 C7 . . 120.4(8) no
C9 C8 H8 . . 119.8 no
C7 C8 H8 . . 119.8 no
C8 C9 C10 . . 120.4(8) no
C8 C9 H9 . . 119.8 no
C10 C9 H9 . . 119.8 no
C11 C10 C9 . . 119.0(8) no
C11 C10 H10 . . 120.5 no
C9 C10 H10 . . 120.5 no
C12 C11 C10 . . 121.4(8) no
C12 C11 H11 . . 119.3 no
C10 C11 H11 . . 119.3 no
C11 C12 C7 . . 120.2(8) no
C11 C12 H12 . . 119.9 no
C7 C12 H12 . . 119.9 no
Sn1 C13 H13a . . 109.5 no
Sn1 C13 H13b . . 109.5 no
H13a C13 H13b . . 109.5 no
Sn1 C13 H13c . . 109.5 no
H13a C13 H13c . . 109.5 no
H13b C13 H13c . . 109.5 no
O2 C14 O1 . . 127.8(8) no
O2 C14 C15 . . 117.8(7) no
O1 C14 C15 . . 114.4(7) no
F2 C15 F3 . . 106.0(8) no
F2 C15 F1 . . 106.0(8) no
F3 C15 F1 . . 108.4(8) no
F2 C15 C14 . . 113.3(8) no
F3 C15 C14 . . 112.8(7) no
F1 C15 C14 . . 109.9(7) no
O3 C16 C17 . . 110.5(7) no
O3 C16 H16a . . 109.5 no
C17 C16 H16a . . 109.5 no
O3 C16 H16b . . 109.5 no
C17 C16 H16b . . 109.5 no
H16a C16 H16b . . 108.1 no
O4 C17 C16 . . 107.8(7) no
O4 C17 H17a . . 110.1 no
C16 C17 H17a . . 110.1 no
O4 C17 H17b . . 110.1 no
C16 C17 H17b . . 110.1 no
H17a C17 H17b . . 108.5 no
O4 C18 C19 . . 107.6(7) no
O4 C18 H18a . . 110.2 no
C19 C18 H18a . . 110.2 no
O4 C18 H18b . . 110.2 no
C19 C18 H18b . . 110.2 no
H18a C18 H18b . . 108.5 no
O5 C19 C18 . . 109.7(7) no
O5 C19 H19a . . 109.7 no
C18 C19 H19a . . 109.7 no
O5 C19 H19b . . 109.7 no
C18 C19 H19b . . 109.7 no
H19a C19 H19b . . 108.2 no
O5 C20 C21 . . 109.8(7) no
O5 C20 H20a . . 109.7 no
C21 C20 H20a . . 109.7 no
O5 C20 H20b . . 109.7 no
C21 C20 H20b . . 109.7 no
H20a C20 H20b . . 108.2 no
O3 C21 C20 2_666 . 110.6(7) no
O3 C21 H21a 2_666 . 109.5 no
C20 C21 H21a . . 109.5 no
O3 C21 H21b 2_666 . 109.5 no
C20 C21 H21b . . 109.5 no
H21a C21 H21b . . 108.1 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sn1 C1 . 2.158(8) yes
Sn1 C7 . 2.149(7) yes
Sn1 C13 . 2.135(8) yes
Sn1 O1 . 2.193(5) yes
Sn1 O1w . 2.483(5) yes
F1 C15 . 1.325(10) no
F2 C15 . 1.316(10) no
F3 C15 . 1.317(11) no
O1 C14 . 1.292(9) no
O2 C14 . 1.216(10) no
O3 C16 . 1.416(10) no
O3 C21 2_666 1.430(10) no
O4 C18 . 1.436(10) no
O4 C17 . 1.437(10) no
O5 C19 . 1.433(10) no
O5 C20 . 1.447(10) no
O1w H1w1 . .85 no
O1w H1w2 . .85 no
C1 C6 . 1.396(11) no
C1 C2 . 1.417(10) no
C2 C3 . 1.385(11) no
C2 H2 . .95 no
C3 C4 . 1.393(11) no
C3 H3 . .95 no
C4 C5 . 1.388(11) no
C4 H4 . .95 no
C5 C6 . 1.411(12) no
C5 H5 . .95 no
C6 H6 . .95 no
C7 C12 . 1.416(11) no
C7 C8 . 1.421(11) no
C8 C9 . 1.400(11) no
C8 H8 . .95 no
C9 C10 . 1.408(13) no
C9 H9 . .95 no
C10 C11 . 1.405(13) no
C10 H10 . .95 no
C11 C12 . 1.389(11) no
C11 H11 . .95 no
C12 H12 . .95 no
C13 H13a . .98 no
C13 H13b . .98 no
C13 H13c . .98 no
C14 C15 . 1.545(12) no
C16 C17 . 1.498(12) no
C16 H16a . .99 no
C16 H16b . .99 no
C17 H17a . .99 no
C17 H17b . .99 no
C18 C19 . 1.503(13) no
C18 H18a . .99 no
C18 H18b . .99 no
C19 H19a . .99 no
C19 H19b . .99 no
C20 C21 . 1.489(13) no
C20 H20a . .99 no
C20 H20b . .99 no
C21 O3 2_666 1.430(10) no
C21 H21a . .99 no
C21 H21b . .99 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1w H1w1 O3 .85 2.05 2.901(7) 176 no
O1w H1w2 O5 .85 2.15 2.983(7) 166 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C13 Sn1 O1 C14 . . 63.4(6) no
C7 Sn1 O1 C14 . . -62.1(6) no
C1 Sn1 O1 C14 . . -177.5(6) no
C13 Sn1 C1 C6 . . 109.9(6) no
C7 Sn1 C1 C6 . . -84.7(6) no
O1 Sn1 C1 C6 . . 14.0(6) no
O1w Sn1 C1 C6 . . -166.1(6) no
C13 Sn1 C1 C2 . . -69.3(7) no
C7 Sn1 C1 C2 . . 96.0(6) no
O1 Sn1 C1 C2 . . -165.3(6) no
O1w Sn1 C1 C2 . . 14.6(6) no
C6 C1 C2 C3 . . -.5(11) no
Sn1 C1 C2 C3 . . 178.8(6) no
C1 C2 C3 C4 . . .3(12) no
C2 C3 C4 C5 . . .1(13) no
C3 C4 C5 C6 . . -.3(13) no
C2 C1 C6 C5 . . .3(11) no
Sn1 C1 C6 C5 . . -179.0(6) no
C4 C5 C6 C1 . . .0(13) no
C13 Sn1 C7 C12 . . 153.5(6) no
C1 Sn1 C7 C12 . . -10.9(7) no
O1 Sn1 C7 C12 . . -105.8(6) no
O1w Sn1 C7 C12 . . 73.9(6) no
C13 Sn1 C7 C8 . . -23.0(8) no
C1 Sn1 C7 C8 . . 172.6(6) no
O1 Sn1 C7 C8 . . 77.8(6) no
O1w Sn1 C7 C8 . . -102.5(6) no
C12 C7 C8 C9 . . -.3(11) no
Sn1 C7 C8 C9 . . 176.2(6) no
C7 C8 C9 C10 . . -1.0(12) no
C8 C9 C10 C11 . . 1.6(13) no
C9 C10 C11 C12 . . -.9(13) no
C10 C11 C12 C7 . . -.4(13) no
C8 C7 C12 C11 . . .9(11) no
Sn1 C7 C12 C11 . . -175.7(6) no
Sn1 O1 C14 O2 . . .2(11) no
Sn1 O1 C14 C15 . . -178.4(5) no
O2 C14 C15 F2 . . 16.0(11) no
O1 C14 C15 F2 . . -165.2(8) no
O2 C14 C15 F3 . . 136.5(8) no
O1 C14 C15 F3 . . -44.7(10) no
O2 C14 C15 F1 . . -102.4(9) no
O1 C14 C15 F1 . . 76.4(9) no
C21 O3 C16 C17 2_666 . 167.5(7) no
C18 O4 C17 C16 . . 178.7(7) no
O3 C16 C17 O4 . . -65.7(9) no
C17 O4 C18 C19 . . -174.0(7) no
C20 O5 C19 C18 . . 170.2(7) no
O4 C18 C19 O5 . . 64.4(9) no
C19 O5 C20 C21 . . -179.8(7) no
O5 C20 C21 O3 . 2_666 -71.2(9) no
