<i>trans</i>-Tetraiodidobis(tri-<i>p</i>-tolylphosphine oxide-κ<i>O</i>)tin(IV)
Hitosugi-Levesque, Marina; Tanski, Joseph M.; Acta Crystallographica Section E 64 (2008) m1107–; doi:10.1107/S1600536808023945

data_2219420
_publ_section_title
;
 <i>trans</i>-Tetraiodidobis(tri-<i>p</i>-tolylphosphine
 oxide-\k<i>O</i>)tin(IV)
;
_journal_coeditor_code           PV2089
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1107
_journal_paper_doi               10.1107/S1600536808023945
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Sn I4 (C21 H21 O P)2]'
_chemical_formula_moiety         'C42 H42 I4 O2 P2 Sn'
_chemical_formula_sum            'C42 H42 I4 O2 P2 Sn'
_chemical_formula_weight         1266.99
_chemical_name_systematic
;
<i>trans</i>-Tetraiodidobis(tri-<i>p</i>-tolylphosphine
oxide-\k<i>O</i>)tin(IV)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                   18.6013(11)
_cell_length_b                   11.9677(7)
_cell_length_c                   19.3335(11)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.77
_cell_volume                     4303.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            53839
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    3.571
_exptl_absorpt_correction_T_max  0.8416
_exptl_absorpt_correction_T_min  0.5353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.495
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         5331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0188
_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^)+(0.0232P)^2^+4.4313P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0483
_reflns_number_gt                4841
_reflns_number_total             5331
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2089.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P2ac2ab
_cod_database_code               2219420
_cod_database_fobs_code          2219420