(4-Aminobenzoato)tris(2-methyl-2-phenylpropyl)tin(IV)
Ding, Yang-Jun; Zhao, Xia; Sun, Yu-Xi; Tian, Lai-Jin; Acta Crystallographica Section E 62 (2006) m1673–m1674; doi:10.1107/S1600536806024044

data_2209525
_publ_section_title
;
 (4-Aminobenzoato)tris(2-methyl-2-phenylpropyl)tin(IV)
;
_journal_coeditor_code           HB2093
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1673
_journal_page_last               m1674
_journal_paper_doi               10.1107/S1600536806024044
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Sn (C10 H13)3 (C7 H6 N O2)]'
_chemical_formula_moiety         'C37 H45 N O2 Sn'
_chemical_formula_sum            'C37 H45 N O2 Sn'
_chemical_formula_weight         654.43
_chemical_name_systematic
;
(4-Aminobenzoato)tris(2-methyl-2-phenylpropyl)tin(IV)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.1650(10)
_cell_length_b                   13.4984(10)
_cell_length_c                   38.507(3)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.22
_cell_measurement_theta_min      2.22
_cell_volume                     6842.9(9)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            55565
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.795
_refine_ls_abs_structure_details 'Flack (1983), 6368 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         14187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0374P)^2^+4.2443P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                12378
_reflns_number_total             14187
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2093.cif
_cod_data_source_block           I
_cod_database_code               2209525
_cod_database_fobs_code          2209525