Triphenyltin(iv) adducts of diphosphoryl ligands: structural, electronic and energy aspects from X-ray crystallography and theoretical calculations
Gholivand, K.; Gholami, A.; Ebrahimi, A. A. V.; Abolghasemi, S. T.; Esrafili, M. D.; Fadaei, F. T.; Schenk, K. J.; RSC Adv. 5 (2015) 17482–; doi:10.1039/C4RA12925C

data_7219531
_publ_section_title
;
 Triphenyltin(iv) adducts of diphosphoryl ligands: structural, electronic
 and energy aspects from X-ray crystallography and theoretical
 calculations
;
_journal_issue                   23
_journal_name_full               'RSC Adv.'
_journal_page_first              17482
_journal_paper_doi               10.1039/C4RA12925C
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety         'C68 H60 Cl2 N2 O6 P2 Sn2'
_chemical_formula_sum            'C68 H60 Cl2 N2 O6 P2 Sn2'
_chemical_formula_weight         1371.40
_chemical_name_systematic
;
 Mu-(1,3-phenylenebis(methylene) tetraphenyl diphosphoramidate) Bis(chlorotriphenyltin(IV))
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2014-04-22 deposited with the CCDC.
2015-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.540(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.1057(8)
_cell_length_b                   10.0612(4)
_cell_length_c                   16.6443(6)
_cell_measurement_reflns_used    33861
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      1.78
_cell_volume                     3155.2(2)
_computing_cell_refinement       'X_Area, 1.36 (Stoe, 2006)'
_computing_data_collection       'X_Area, 1.36 (Stoe, 2006)'
_computing_data_reduction        'X_Area, 1.36 (Stoe, 2006)'
_computing_molecular_graphics    'Bruker SHELXTL, (Bruker, 1996)'
_computing_publication_material  'Bruker SHELXTL, PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF, Release 2008.3 (2008)'
_diffrn_ambient_temperature      292
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      ' 180 frames, detector distance = 130 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.8 mm diameter'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28755
_diffrn_reflns_theta_full        29.41
_diffrn_reflns_theta_max         29.41
_diffrn_reflns_theta_min         2.02
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           43
_diffrn_source_power             2.365
_diffrn_source_voltage           55
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  0.8728
_exptl_absorpt_correction_T_min  0.6556
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Stoe XRed32 1.31, Stoe (2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.589
_exptl_crystal_size_mid          0.362
_exptl_crystal_size_min          0.143
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.00037(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         8519
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0262
_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^)+(0.0298P)^2^+0.6180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0618
_reflns_number_gt                6515
_reflns_number_total             8519
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4ra12925c2.cif
_cod_data_source_block           S3
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7219531