Octabutylbis{(<i>E</i>)-2-[4-(2-hydroxybenzylideneamino)phenyl]acetato}di-μ~2~-methoxo-di-μ~3~-oxido-tetratin(IV)
Li, Wenkuan; Yin, Handong; Wen, Liyuan; Wang, Daqi; Fan, Weidong; Acta Crystallographica Section E 65 (2009) m1268–; doi:10.1107/S1600536809038938

data_2223830
_publ_section_title
Octabutylbis{(<i>E</i>)-2-[4-(2-hydroxybenzylideneamino)phenyl]acetato}di-\m~2~-methoxo-di-\m~3~-oxido-tetratin(IV)
_journal_coeditor_code           HG2567
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1268
_journal_paper_doi               10.1107/S1600536809038938
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Sn4 (C4 H9)8 (C15 H12 N O3)2 (C H3 O)2 O2]'
_chemical_formula_moiety         'C64 H102 N2 O10 Sn4'
_chemical_formula_sum            'C64 H102 N2 O10 Sn4'
_chemical_formula_weight         1534.32
_chemical_name_systematic
;
Octabutylbis{(<i>E</i>)-2-[4-(2-hydroxybenzylideneamino)phenyl]acetato}di-
\m~2~-methoxo-di-\m~3~-oxido-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                104.921(2)
_cell_angle_beta                 104.271(2)
_cell_angle_gamma                91.9910(10)
_cell_formula_units_Z            1
_cell_length_a                   10.6059(14)
_cell_length_b                   12.2128(17)
_cell_length_c                   14.522(2)
_cell_measurement_reflns_used    3867
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.689
_cell_measurement_theta_min      2.151
_cell_volume                     1751.8(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9161
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.461
_exptl_absorpt_correction_T_max  0.7687
_exptl_absorpt_correction_T_min  0.5925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.309
_refine_diff_density_min         -0.562
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         6067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0706P)^2^+2.6157P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.1397
_reflns_number_gt                4114
_reflns_number_total             6067
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2567.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               2223830
_cod_database_fobs_code          2223830