Bis[1,1,3,3-tetrabutyl-1,3-bis(2,3-diphenylquinoxaline-6-carboxylato)-1,3-distannoxane]
Lo, Kong Mun; Ng, Seik Weng; Acta Crystallographica Section C 55 (1999) IUC9900155–; doi:10.1107/S010827019909839X

data_2009329
_publ_section_title
Bis[1,1,3,3-tetrabutyl-1,3-bis(2,3-diphenylquinoxaline-6-carboxylato)-1,3-distannoxane]
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900155
_journal_paper_doi               10.1107/S010827019909839X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Sn4 (C4 H9)8 (C21 H13 N2 O2)4 O2]'
_chemical_formula_moiety         '[Sn4 (C4 H9)8 (C21 H13 N2 O2)4 O2]'
_chemical_formula_sum            'C116 H124 N8 O10 Sn4'
_chemical_formula_weight         2264.99
_chemical_name_systematic
;
 Octabutyl 1-\k^2^C,2\k^2^C,3\k^2^C,4\k^2^C-
 tetrakis[\m-(2,3-diphenylquinoxalinyl-8-carboxylato)]-
 1:2\k^2^O,O';2:3\k^2^O;3:4\k^2^O,O';1:4\k^2^O-
 bis-\m~3~-oxo-1:2:3\k^3^O-tetratin
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.19(2)
_cell_angle_beta                 101.56(2)
_cell_angle_gamma                91.71(2)
_cell_formula_units_Z            1
_cell_length_a                   12.639(6)
_cell_length_b                   13.674(6)
_cell_length_c                   16.599(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.0
_cell_measurement_theta_min      8.0
_cell_volume                     2640(2)
_computing_cell_refinement       'CELDIM (Enraf-Nonius, 1988)'
_computing_data_collection       'CAD-4/PC (Kretschmar, 1994)'
_computing_data_reduction        'XCAD4 (Harms, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_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  0.043
_diffrn_reflns_av_sigmaI/netI    0.1093
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9792
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details
'[North et al. (1968) in WinGX (Farrugia, 1998)]'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.913
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         9327
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.139
_refine_ls_R_factor_gt           0.070
_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^)+(0.0670P)^2^+4.2110P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.172
_reflns_number_gt                5266
_reflns_number_total             9327
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0138.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               2009329