[CH3(CH2)11NH3]SnI3: A Hybrid Semiconductor with MoO3-type Tin(II) Iodide Layers
Zhengtao Xu; David B. Mitzi; Inorganic Chemistry 42 (2003) 6589–6591; doi:10.1021/ic0347081

data_4312352
_publ_section_title
;
 [CH3(CH2)11NH3]SnI3: A Hybrid Semiconductor with MoO3-type Tin(II) Iodide
 Layers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6589
_journal_page_last               6591
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C24 H56 I4 N2 Sn'
_chemical_formula_weight         999.00
_chemical_name_common            'dodecylammonium tin(II) tetraiodide'
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8732(10)
_cell_length_b                   8.4771(9)
_cell_length_c                   48.841(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3673.8(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            36748
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    4.070
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'narrow plate'
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.107
_refine_diff_density_min         -1.544
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       0.00065(9)
_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   1.132
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         4204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+66.0261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1847
_refine_ls_wR_factor_ref         0.1893
_reflns_number_gt                3457
_reflns_number_total             4204
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0347081si20030808_041024_2.cif
_cod_data_source_block           DDA2SnI4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

Adding numbers of attached hydrogens according to the structural formula,
given in the original publication.

Andrius Merkys
2015-09-15
;
_cod_original_cell_volume        3673.7(7)
_cod_database_code               4312352
_journal_paper_doi 10.1021/ic0347081