Bis{μ-2-[(2,3-dichlorophenyl)amino]benzoato-κ<i>O</i>}di-μ~2~-ethoxo-octamethyldi-μ~3~-oxo-tetratin(IV)
Kruszynski, Rafal; Bartczak, Tadeusz J.; Acta Crystallographica Section C 61 (2005) m439–m441; doi:10.1107/S0108270105025989

data_2015034
_publ_section_title
Bis{\m-2-[(2,3-dichlorophenyl)amino]benzoato-\k<i>O</i>}di-\m~2~-ethoxo-octamethyldi-\m~3~-oxo-tetratin(IV)
_journal_coeditor_code           JZ1743
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m439
_journal_page_last               m441
_journal_paper_doi               10.1107/S0108270105025989
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Sn4 (C H3)8 (C13 H8 Cl2 N O2)2 (C2 H5 O)2 O2]'
_chemical_formula_moiety         'C38 H50 Cl4 N2 O8 Sn4'
_chemical_formula_sum            'C38 H50 Cl4 N2 O8 Sn4'
_chemical_formula_weight         1279.36
_chemical_name_systematic
;
{2-[(2,3-Dichlorophenyl)amino]benzoato-\kO}di-\m~2~-ethoxo-octamethyldi-
\m~3~-oxo-tetratin(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.106(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.0875(6)
_cell_length_b                   9.7613(4)
_cell_length_c                   17.5858(8)
_cell_measurement_reflns_used    6140
_cell_measurement_temperature    291.0(3)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_volume                     2380.74(18)
_computing_cell_refinement       'CrysAlis RED (UNIL IC and Kuma, 2000)'
_computing_data_collection       'CrysAlis CCD (UNIL IC and Kuma, 2000)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
;
XP in SHELXTL/PC (Sheldrick, 1990b) and ORTEP-3 for Windows (version
1.062;  Farrugia 1997)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      291.0(3)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Kuma KM4 CCD area-detector'
_diffrn_measurement_method       \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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27541
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         3.43
_diffrn_standards_decay_%        0.97
_diffrn_standards_interval_time  32.3
_diffrn_standards_number         179
_exptl_absorpt_coefficient_mu    2.345
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.518
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.527
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.069
_refine_diff_density_max         1.104
_refine_diff_density_min         -0.498
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0273
_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^)+(0.0294P)^2^+0.8584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0630
_reflns_number_gt                3656
_reflns_number_total             4230
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1743.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'diffmap' was changed to
'difmap'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2015034
_cod_database_fobs_code          2015034