Synthesis of functionalised (triorganostannyl)tetrazoles: supramolecular structures of n-[2-(triorganostannyl)tetrazol-5-yl]pyridine (n = 2, 3 or 4)†
Bhandari, Sonali; Frost, Christopher G.; Hague, Catherine E.; Mahon, Mary F.; Molloy, Kieran C.; Journal of the Chemical Society, Dalton Transactions  (2000) 663–; doi:10.1039/a908380d

data_7009048
_publ_section_title
;
 Synthesis of functionalised (triorganostannyl)tetrazoles:
 supramolecular structures of
 n-[2-(triorganostannyl)tetrazol-5-yl]pyridine (n&#x2005;=&#x2005;2, 3
 or 4)&#x2020;
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              663
_journal_paper_doi               10.1039/a908380d
_journal_year                    2000
_chemical_formula_sum            'C12 H19 N5 Sn'
_chemical_formula_weight         352.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   8.2630(10)
_cell_length_b                   8.2630(10)
_cell_length_c                   38.991(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2305.5(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3933
_diffrn_reflns_theta_max         23.92
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    1.655
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_extinction_coef       0.0012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.132
_refine_ls_goodness_of_fit_obs   1.107
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         1226
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.132
_refine_ls_restrained_S_obs      1.106
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_obs          0.0188
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+0.2266P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0467
_refine_ls_wR_factor_obs         0.0426
_reflns_number_observed          1090
_reflns_number_total             1226
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a908380d.txt
_cod_data_source_block           95kcm9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+0.2266P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+0.2266P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P61
_cod_database_code               7009048