(4-Chlorobenzoato)tris(2-methyl-2-phenylpropyl)tin(IV)
Yang, Min; Acta Crystallographica Section E 67 (2011) m74–; doi:10.1107/S160053681005107X

data_2228889
_publ_section_title
;
 (4-Chlorobenzoato)tris(2-methyl-2-phenylpropyl)tin(IV)
;
_journal_coeditor_code           SU2232
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m74
_journal_paper_doi               10.1107/S160053681005107X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Sn (C10 H13)3 (C7 H4 Cl O2)]'
_chemical_formula_moiety         'C37 H43 Cl O2 Sn'
_chemical_formula_sum            'C37 H43 Cl O2 Sn'
_chemical_formula_weight         673.85
_chemical_name_systematic
;
(4-Chlorobenzoato)tris(2-methyl-2-phenylpropyl)tin(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                84.737(2)
_cell_angle_beta                 82.862(2)
_cell_angle_gamma                86.127(2)
_cell_formula_units_Z            4
_cell_length_a                   9.948(2)
_cell_length_b                   18.228(3)
_cell_length_c                   19.039(3)
_cell_measurement_temperature    296(2)
_cell_volume                     3405.7(10)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measurement_device_type  'Bruker APEX 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     0.71069
_diffrn_reflns_av_R_equivalents  0.0139
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21577
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.82
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  0.8008
_exptl_absorpt_correction_T_min  0.6771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996))'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     770
_refine_ls_number_reflns         15434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.004
_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^+0.9695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0715
_reflns_number_gt                12635
_reflns_number_total             15434
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2232.cif
_cod_data_source_block           I
_cod_database_code               2228889
_cod_database_fobs_code          2228889