[(CH3)3NCH2CH2NH3]SnI4: A Layered Perovskite with Quaternary/Primary Ammonium Dications and Short Interlayer Iodine-Iodine Contacts
Zhengtao Xu; David B. Mitzi; David R. Medeiros; Inorganic Chemistry 42 (2003) 1400–1402; doi:10.1021/ic0261981

data_4313317
_publ_section_title
;
 [(CH3)3NCH2CH2NH3]SnI4: A Layered Perovskite with Quaternary/Primary
 Ammonium Dications and Short Interlayer Iodine-Iodine Contacts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1400
_journal_page_last               1402
_journal_paper_doi               10.1021/ic0261981
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C5 H16 I4 N2 Sn'
_chemical_formula_weight         730.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m 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            8
_cell_length_a                   12.6017(10)
_cell_length_b                   20.2573(16)
_cell_length_c                   12.5048(10)
_cell_measurement_temperature    293(2)
_cell_volume                     3192.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16384
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    9.307
_exptl_crystal_density_diffrn    3.040
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2576
_refine_diff_density_max         1.561
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.229
_refine_ls_extinction_coef       0.00026(4)
_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   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          1.717
_refine_ls_shift/su_mean         0.282
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0740P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                1565
_reflns_number_total             1927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0261981si20030110_034033.cif
_cod_data_source_block           bs
_cod_database_code               4313317