Self-Assembly of Diorganotin(IV) Oxides (R = Me,nBu, Ph) and 2,5-Pyridinedicarboxylic Acid to Polymeric and Trinuclear Macrocyclic Hybrids with Porous Solid-State Structures: Influence of Substituents and Solvent on the Supramolecular Structure
Reyes García-Zarracino; Herbert Höpfl; Journal of the American Chemical Society 127 (2005) 3120–3130; doi:10.1021/ja0437095

data_4111485
_publ_contact_author_address
;
     Centro de Inverstigaciones Qu\'imicas
     Universidad Aut\'onoma del Estado de Morelos
     Av. Universidad 1001, C.P. 62210 Cuernavaca
     M\'exico
;
_publ_contact_author_email       hhopfl@buzon.uaem.mx
_publ_contact_author_fax         '+52 777-329-7997'
_publ_contact_author_name        'Herbert H\"opfl'
_publ_contact_author_phone       '+52 777-329-7997'
_publ_section_title
;
 Self-Assembly of Diorganotin(IV) Oxides (R = Me,nBu, Ph) and
 2,5-Pyridinedicarboxylic Acid to Polymeric and Trinuclear Macrocyclic
 Hybrids with Porous Solid-State Structures: Influence of Substituents and
 Solvent on the Supramolecular Structure
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3120
_journal_page_last               3130
_journal_paper_doi               10.1021/ja0437095
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C9 H11 N O5 Sn , C2 H6 O'
_chemical_formula_sum            'C11 H17 N O6 Sn'
_chemical_formula_weight         377.95
_chemical_melting_point          543
_chemical_name_systematic
; 
 ? 
;
_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                90.00
_cell_angle_beta                 111.596(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5608(11)
_cell_length_b                   12.2314(12)
_cell_length_c                   11.4007(11)
_cell_measurement_reflns_used    5260
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55.0
_cell_measurement_theta_min      5.0
_cell_volume                     1498.9(3)
_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      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11452
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.724
_exptl_absorpt_correction_T_max  0.733
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.104
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2937
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0352P)^2^+1.2340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                2644
_reflns_number_total             2937
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0437095si20041202_030437_1.cif
_cod_data_source_block           zareinx
_cod_database_code               4111485