{4-[1-(4-Hydroxyphenyl)-1-methylethyl]phenoxy}trimethyltin(IV)
Aziz-ur-Rehman; Ali, Saqib; Najam-ul-Haq, Muhammad; Shahzadi, Saira; Wurst, Klaus; Acta Crystallographica Section E 62 (2006) m451–m453; doi:10.1107/S1600536806003941

data_2208355
_publ_section_title
;
 {4-[1-(4-Hydroxyphenyl)-1-methylethyl]phenoxy}trimethyltin(IV)
;
_journal_coeditor_code           HK6081
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m451
_journal_page_last               m453
_journal_paper_doi               10.1107/S1600536806003941
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Sn (C H3)3 (C15 H15 O2)]'
_chemical_formula_moiety         'C18 H24 O2 Sn'
_chemical_formula_sum            'C18 H24 O2 Sn'
_chemical_formula_weight         391.06
_chemical_name_systematic
;
{4-[1-(4-Hydroxyphenyl)-1-methylethyl]phenoxy}trimethyltin(IV)
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6228(3)
_cell_length_b                   13.0820(3)
_cell_length_c                   10.7032(2)
_cell_measurement_reflns_used    12075
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     1767.44(7)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
DENZO (Otwinowski & Minor, 1997), SCALEPACK and SORTAV (Blessing,
1995)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0220
_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       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18702
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.448
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
from symmetry-related measurements (Blessing, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.428
_refine_ls_abs_structure_details 'Flack (1983), 1537 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.042(17)
_refine_ls_extinction_coef       0.0081(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         3667
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0191
_refine_ls_R_factor_gt           0.0182
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0225P)^2^+0.5157P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0448
_refine_ls_wR_factor_ref         0.0454
_reflns_number_gt                3566
_reflns_number_total             3667
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk6081.cif
_cod_data_source_block           I
_cod_database_code               2208355
_cod_database_fobs_code          2208355