Reactions of organotin tetrazoles: synthesis of functionalised poly-tetrazoles
Bethel, Paul A.; Hill, Michael S.; Mahon, Mary F.; Molloy, Kieran C.; Journal of the Chemical Society, Perkin Transactions 1  (1999) 3507–; doi:10.1039/a905336k

data_7213142
_publ_section_title
;
 Reactions of organotin tetrazoles: synthesis of functionalised
 poly-tetrazoles
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              3507
_journal_paper_doi               10.1039/a905336k
_journal_year                    1999
_chemical_formula_sum            'C8 H14 N8 O4'
_chemical_formula_weight         286.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 96.350(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2650(6)
_cell_length_b                   12.408(2)
_cell_length_c                   14.529(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1301.7(3)
_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  0.0126
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2131
_diffrn_reflns_theta_max         23.92
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.119
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.171
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.0586(73)
_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   1.244
_refine_ls_goodness_of_fit_obs   1.391
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2041
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.395
_refine_ls_restrained_S_obs      1.390
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_obs          0.0404
_refine_ls_shift/esd_max         0.037
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1836
_refine_ls_wR_factor_obs         0.1489
_reflns_number_observed          1410
_reflns_number_total             2045
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            905336ksup1.cif
_cod_data_source_block           93mh1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] 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^)+(0.1000P)^2^+0.0000P] 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      P21/a
_cod_database_code               7213142