Macrocyclic Diorganotin Complexes of γ-Amino Acid Dithiocarbamates as Hosts for Ion-Pair Recognition
Jorge Cruz-Huerta; Manuel Carillo-Morales; Ericka Santacruz-Juárez; Irán F. Hernández-Ahuactzi; Jaime Escalante-García; Carolina Godoy-Alcantar; Jorge A. Guerrero-Alvarez; Herbert Höpfl; Hugo Morales-Rojas; Mario Sánchez; Inorganic Chemistry 47 (2008) 9874–9885; doi:10.1021/ic8007987

data_4305876
_publ_contact_author_address
;
      Centro de Inverstigaciones Qu\'imicas
      Universidad Aut\'onoma del Estado de Morelos
      Av. Universidad 1001, C.P. 62209 Cuernavaca
      M\'exico
;
_publ_contact_author_email       hhopfl@ciq.uaem.mx
_publ_contact_author_fax         '+52 777 329 79 97'
_publ_contact_author_name        'Herbert Hopfl'
_publ_contact_author_phone       '+52 777 329 79 97'
_publ_section_title
;
Macrocyclic Diorganotin Complexes of \g-Amino Acid Dithiocarbamates as
Hosts for Ion-Pair Recognition
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9874
_journal_page_last               9885
_journal_paper_doi               10.1021/ic8007987
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C40 H62 N2 O4 S4 Sn2'
_chemical_formula_sum            'C40 H62 N2 O4 S4 Sn2'
_chemical_formula_weight         1000.54
_chemical_name_systematic
; 
 ? 
;
_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                67.7040(10)
_cell_angle_beta                 75.5790(10)
_cell_angle_gamma                82.6650(10)
_cell_formula_units_Z            1
_cell_length_a                   10.2065(8)
_cell_length_b                   11.0423(9)
_cell_length_c                   11.2547(9)
_cell_measurement_reflns_used    4619
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.26
_cell_volume                     1135.85(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5987
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_T_max  0.7004
_exptl_absorpt_correction_T_min  0.6002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.269
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3852
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0449P)^2^+2.4159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1054
_reflns_number_gt                3649
_reflns_number_total             3852
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8007987_si_001_5.cif
_cod_data_source_block           2jorgem
_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 
;
_cod_database_code               4305876