Influence of π-Iodide Intermolecular Interactions on Electronic Properties of Tin(IV) Iodide Semiconducting Complexes.
Wlaźlak, Ewelina; Macyk, Wojciech; Nitek, Wojciech; Szaciłowski, Konrad; Inorganic chemistry 55 (2016) 5935–5945; doi:10.1021/acs.inorgchem.6b00336

data_4347553
_publ_section_title
;
 Influence of \p-Iodide Intermolecular Interactions on Electronic
 Properties of Tin(IV) Iodide Semiconducting Complexes.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5935
_journal_page_last               5945
_journal_paper_doi               10.1021/acs.inorgchem.6b00336
_journal_volume                  55
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C36 H30 I4 O2 P2 Sn'
_chemical_formula_sum            'C36 H30 I4 O2 P2 Sn'
_chemical_formula_weight         1182.83
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-06-05T21:27:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 109.527(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.293(5)
_cell_length_b                   16.785(5)
_cell_length_c                   11.494(5)
_cell_measurement_reflns_used    15500
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.266
_cell_measurement_theta_min      3.066
_cell_volume                     1871.6(13)
_computing_cell_refinement
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
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_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0510765
_diffrn_orient_matrix_UB_12      0.0302233
_diffrn_orient_matrix_UB_13      -0.0152387
_diffrn_orient_matrix_UB_21      -0.0212769
_diffrn_orient_matrix_UB_22      -0.0120563
_diffrn_orient_matrix_UB_23      0.0499876
_diffrn_orient_matrix_UB_31      0.047797
_diffrn_orient_matrix_UB_32      0.0269484
_diffrn_orient_matrix_UB_33      0.0394652
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25593
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.91
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         28.684
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    4.098
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.50988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.099
_exptl_crystal_description       prism
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.446
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.088
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details
;
 Flack x determined using 3627 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.027(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         8789
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0111P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0398
_refine_ls_wR_factor_ref         0.0418
_reflns_number_gt                8237
_reflns_number_total             8789
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00336_si_003.cif
_cod_data_source_block           ew_po_120
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4347553
_shelx_estimated_absorpt_t_min   0.262
_shelx_estimated_absorpt_t_max   0.714
_shelxl_version_number           2012-9
_shelx_res_checksum              88692
_shelx_hkl_checksum              80258