(2-Hydroxybenzoato-κ<i>O</i>)triphenyl(triphenylphosphine oxide-κ<i>O</i>)tin(IV)
Seye, Dame; Diop, Cheikh Abdoul Khadir; Diop, Libasse; Renald, David; IUCrData 1 (2016) x161840–; doi:10.1107/S241431461601840X

data_1544650
_publ_section_title
;
 (2-Hydroxybenzoato-\k<i>O</i>)triphenyl(triphenylphosphine
 oxide-\k<i>O</i>)tin(IV)
;
_journal_coeditor_code           WM4029
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x161840
_journal_paper_doi               10.1107/S241431461601840X
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '[Sn (C6 H5)3 (C7 H5 O3) (C18 H15 O P)]'
_chemical_formula_moiety         'C43 H35 O4 P Sn'
_chemical_formula_sum            'C43 H35 O4 P Sn'
_chemical_formula_weight         765.37
_chemical_name_systematic
;
(2-Hydroxybenzoato-\k<i>O</i>)triphenyl(triphenylphosphine
oxide-\k<i>O</i>)tin(IV)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3620(3)
_cell_length_b                   17.7187(7)
_cell_length_c                   22.1796(9)
_cell_measurement_reflns_used    162157
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.59
_cell_measurement_theta_min      2.3
_cell_volume                     3679.2(2)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_method       'combinatoin of /w- and /f-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11302
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.587
_diffrn_reflns_theta_min         2.299
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2014)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.239
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 3310 quotients
[(<i>I</i>^+^) - (<i>I</i>^-^)]/[(<i>I</i>^+^) + (<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   -0.026(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         11302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0281P)^2^+0.2485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0627
_reflns_number_gt                8849
_reflns_number_total             11302
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4029sup1.cif
_cod_data_source_block           I
_cod_database_code               1544650
_shelx_estimated_absorpt_t_min   0.926
_shelx_estimated_absorpt_t_max   0.985
_shelx_hkl_checksum              41905
_shelx_res_checksum              16091
_cod_database_fobs_code 1544650