Perovskite-Like Organic-Inorganic Hybrid Lead Iodide with a Large Organic Cation Incorporated within the Layers.
Que, Chen-Jie; Mo, Chong-Jiao; Li, Zhao-Qi; Zhang, Guang-Lin; Zhu, Qin-Yu; Dai, Jie; Inorganic chemistry  (2017) –; doi:10.1021/acs.inorgchem.6b02550

data_4345921
_publ_section_title
;
 Perovskite-Like Organic-Inorganic Hybrid Lead Iodide with a Large Organic
 Cation Incorporated within the Layers.
;
_journal_name_full               'Inorganic chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.6b02550
_journal_year                    2017
_chemical_formula_sum            'C15 H33 I7 N2 Pb2'
_chemical_formula_weight         1544.11
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                79.986(4)
_cell_angle_beta                 85.336(4)
_cell_angle_gamma                64.538(5)
_cell_formula_units_Z            2
_cell_length_a                   9.0711(5)
_cell_length_b                   9.9856(5)
_cell_length_c                   16.0049(8)
_cell_measurement_reflns_used    4264
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.7
_cell_measurement_theta_min      3.0
_cell_volume                     1288.94(13)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.0848
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10644
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.794
_exptl_absorpt_coefficient_mu    21.435
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.12480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    3.979
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         4.296
_refine_diff_density_min         -3.656
_refine_diff_density_rms         0.586
_refine_ls_extinction_coef       0.0048(3)
_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   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         4531
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0843P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1603
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3655
_reflns_number_total             4531
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02550_si_002.cif
_cod_data_source_block           l
_cod_database_code               4345921
_shelx_estimated_absorpt_t_min   0.099
_shelx_estimated_absorpt_t_max   0.223
_shelxl_version_number           2013-2
_shelx_res_checksum              78956
_shelx_hkl_checksum              77233