Synthesis and supramolecular architectures of tetrakis(triorganostannyltetrazoles), including the crystal structure of hydrated 1,2,4,5-tetrakis(triethylstannyltetrazolyl)benzene
Bhandari, Sonali; Mahon, Mary F.; Molloy, Kieran C.; Journal of the Chemical Society, Dalton Transactions  (1999) 1951–; doi:10.1039/a901737b

data_7027352
_publ_section_title
;
 Synthesis and supramolecular architectures of
 tetrakis(triorganostannyltetrazoles), including the crystal structure of
 hydrated 1,2,4,5-tetrakis(triethylstannyltetrazolyl)benzene
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1951
_journal_paper_doi               10.1039/a901737b
_journal_year                    1999
_chemical_formula_sum            'C34 H66 N16 O2 Sn4'
_chemical_formula_weight         1205.79
_chemical_name_systematic
; 

 ? 

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_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 105.280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.070(3)
_cell_length_b                   14.241(2)
_cell_length_c                   25.259(2)
_cell_measurement_temperature    293(2)
_cell_volume                     10434(2)
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0812
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            8368
_diffrn_reflns_theta_max         23.92
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.936
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_F_000             4784
_refine_diff_density_max         0.932
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       0.00009(2)
_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   1.043
_refine_ls_goodness_of_fit_obs   1.000
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         8116
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.130
_refine_ls_restrained_S_obs      1.000
_refine_ls_R_factor_all          0.1642
_refine_ls_R_factor_obs          0.0629
_refine_ls_shift/esd_max         0.434
_refine_ls_shift/esd_mean        0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0801P)^2^+247.5413P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2295
_refine_ls_wR_factor_obs         0.1451
_reflns_number_observed          4251
_reflns_number_total             8152
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            901737bsup1.cif
_cod_data_source_block           95kcm8
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0801P)^2^+247.5413P] 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^)+(0.0801P)^2^+247.5413P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        10434.2(20)
_cod_database_code               7027352