(H2NC4H8NCH2CH2NH2)2Zn2Sn2Se7: a hybrid ternary semiconductor stabilized by amine molecules acting simultaneously as ligands and counterions.
Philippidis, Aggelos; Bakas, Thomas; Trikalitis, Pantelis N; Chemical communications (Cambridge, England) 34 (2009) 1556–1558; doi:10.1039/b821859e

data_7104250
_publ_section_title
;
 (H2NC4H8NCH2CH2NH2)2Zn2Sn2Se7: a hybrid ternary semiconductor
 stabilized by amine molecules acting simultaneously as ligands and
 counterions.
;
_journal_issue                   12
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1556
_journal_page_last               1558
_journal_paper_doi               10.1039/b821859e
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C12 H32 N6 Se7 Sn2 Zn2'
_chemical_formula_weight         1181.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 110.12(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.847(3)
_cell_length_b                   11.216(2)
_cell_length_c                   10.447(2)
_cell_measurement_reflns_used    5084
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      32.4
_cell_measurement_theta_min      3.55
_cell_volume                     1523.5(5)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.1537
_diffrn_reflns_av_sigmaI/netI    0.2356
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23628
_diffrn_reflns_theta_full        32.40
_diffrn_reflns_theta_max         32.40
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    11.551
_exptl_absorpt_correction_T_max  0.3322
_exptl_absorpt_correction_T_min  0.0648
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.040
_refine_diff_density_min         -2.680
_refine_diff_density_rms         0.318
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         10094
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.1701
_refine_ls_R_factor_gt           0.0832
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1579
_reflns_number_gt                5168
_reflns_number_total             10094
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b821859e.txt
_cod_data_source_block           (AEP)2Zn2Sn2Se7
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7104250