Crystal structure of bis[?2-benzofuran-2-carboxylato-O,O']-bis[?2-benzofuran-2-carboxylato-O]-octakis(n-butyl)-bis(?3-oxo)tetratin(IV), Sn4O2(C4H9)8(C9H5O3)4
Chun-Ling Liu; Dong-Sheng Zhu; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 642–; doi:

data_8103259
_publ_section_title
;
 Crystal structure of
 bis[?2-benzofuran-2-carboxylato-O,O']-bis[?2-benzofuran-2-carboxylato-O]-octakis(n-butyl)-bis(?3-oxo)tetratin(IV),
 Sn4O2(C4H9)8(C9H5O3)4
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              642
_journal_volume                  226
_journal_year                    2011
_chemical_formula_moiety         'C34 H46 O7 Sn2'
_chemical_formula_sum            'C34 H46 O7 Sn2'
_chemical_formula_weight         804.09
_chemical_name_systematic
;Crystal structure of
bis(<i>\m</i>~3~-Oxo)-Bis[<i>\m</i>~2~-benzofuran-2-carboxylato-<i>O</i>,\
<i>O</i>']
-Bis[<i>\m</i>~2~-benzofuran-2-carboxylato-<i>O</i>,<i>O</i>']-\
Octakis(<i>n</i>-butyl)-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                100.4140(10)
_cell_angle_beta                 94.2480(10)
_cell_angle_gamma                90.3220(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5518(4)
_cell_length_b                   12.2122(5)
_cell_length_c                   13.6872(5)
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      1.94
_cell_volume                     1729.60(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)[4]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)[3]'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0129
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11429
_diffrn_reflns_theta_full        26.10
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    1.488
_exptl_absorpt_correction_T_max  0.659
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Higashi
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.349
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         6768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0332P)^2^+1.4114P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0639
_reflns_number_gt                6073
_reflns_number_total             6768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3624.cff
_cod_data_source_block           lcl
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8103259