Bis(aquamethyldiphenyltrifluoroacetatotin)‒18-crown-6 (1/1)
Amini, Mostafa M.; Yousefi, Mohammad; Ng, Seik Weng; Acta Crystallographica Section E 58 (2002) m118–m120; doi:10.1107/S1600536802003124

data_2200885
_publ_section_title
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 Bis(aquamethyldiphenyltrifluoroacetatotin)--18-crown-6 (1/1)
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_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
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Bis(aquadiphenylmethyltrifluoroacetatotin)--18-crown-6 (1/1)
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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                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       \w
_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/[\s^2^(Fo^2^)+(0.0872P)^2^] where P = (Fo^2^+2Fc^2^)/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>2\s(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 
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_cod_database_code               2200885
_cod_database_fobs_code          2200885