Tetrakis(μ~2~-5-methylpyrazine-2-carboxylato)-1:2κ^3^<i>N</i>^1^,<i>O</i>:<i>O</i>;2:3κ^3^<i>O</i>:<i>N</i>^1^,<i>O</i>;1:2κ^2^<i>O</i>:<i>O</i>';3:4κ^2^<i>O</i>:<i>O</i>'-octaoctyl-1κ^2^<i>C</i>,2κ^2^<i>C</i>,3κ^2^<i>C</i>,4κ^2^<i>C</i>-di-μ~3~-oxido-1:2:3κ^3^<i>O</i>;1:3:4κ^3^<i>O</i>-tetratin(IV)
Gao, Zhongjun; Li, Fahui; Acta Crystallographica Section E 65 (2009) m1579–; doi:10.1107/S1600536809047345

data_2224432
_publ_section_title
Tetrakis(\m~2~-5-methylpyrazine-2-carboxylato)-1:2\k^3^<i>N</i>^1^,<i>O</i>:<i>O</i>;2:3\k^3^<i>O</i>:<i>N</i>^1^,<i>O</i>;1:2\k^2^<i>O</i>:<i>O</i>';3:4\k^2^<i>O</i>:<i>O</i>'-octaoctyl-1\k^2^<i>C</i>,2\k^2^<i>C</i>,3\k^2^<i>C</i>,4\k^2^<i>C</i>-di-\m~3~-oxido-1:2:3\k^3^<i>O</i>;1:3:4\k^3^<i>O</i>-tetratin(IV)
_journal_coeditor_code           SI2220
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1579
_journal_paper_doi               10.1107/S1600536809047345
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Sn4 (C8 H17)8 O2 (C6 H5 N2 O2)4]'
_chemical_formula_moiety         'C88 H156 N8 O10 Sn4'
_chemical_formula_sum            'C88 H156 N8 O10 Sn4'
_chemical_formula_weight         1960.97
_chemical_name_systematic
;
Tetrakis(\m~2~-5-methylpyrazine-2-carboxylato)-
1:4\k^3^<i>N</i>^1^,<i>O</i>:<i>O</i>;2:3\k^3^<i>O</i>:<i>N</i>^1^,<i>O</i>;
1:2\k^2^<i>O</i>:<i>O</i>';3:4\k^2^<i>O</i>:4\k<i>O</i>'-octaoctyl-
1\k^2^<i>C</i>,2\k^2^<i>C</i>,3\k^2^<i>C</i>,4\k^2^<i>C</i>-di-\m~3~-oxido-
1:2:3\k^3^<i>O</i>;1:3:4\k^3^<i>O</i>-tetratin(IV)
;
_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                76.623(4)
_cell_angle_beta                 73.361(4)
_cell_angle_gamma                86.522(3)
_cell_formula_units_Z            1
_cell_length_a                   12.406(4)
_cell_length_b                   13.282(4)
_cell_length_c                   16.223(5)
_cell_measurement_reflns_used    3961
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.603
_cell_measurement_theta_min      2.241
_cell_volume                     2491.7(13)
_computing_cell_refinement       'SAINT (Bruker 1998)'
_computing_data_collection       'SMART (Bruker 1998)'
_computing_data_reduction        'SAINT (Bruker 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.1029
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12764
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.045
_exptl_absorpt_correction_T_max  0.6232
_exptl_absorpt_correction_T_min  0.6023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.49
_refine_diff_density_max         3.101
_refine_diff_density_min         -1.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         8613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0784P)^2^+14.9991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.2227
_reflns_number_gt                4935
_reflns_number_total             8613
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2220.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2224432
_cod_database_fobs_code          2224432