Photoluminescence of Sn2±-I−-mixed molecular perovskites
Fan, Guang-Meng; Shi, Chao; Qiao, Liang; Li, Hao-Jie; Ye, Heng-Yun; Journal of Materials Chemistry C 6 (2018) 8349–; doi:10.1039/C8TC02587H

data_7237395
_publ_section_title
;
 Photoluminescence of Sn2+--I&#x2212;-mixed molecular perovskites
;
_journal_issue                   31
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8349
_journal_paper_doi               10.1039/C8TC02587H
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C7 H16 N3 O12 Re3'
_chemical_formula_weight         892.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-08 deposited with the CCDC.
2018-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.205(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3825(8)
_cell_length_b                   11.2230(5)
_cell_length_c                   15.1415(9)
_cell_measurement_reflns_used    12840
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.474
_cell_measurement_theta_min      2.989
_cell_volume                     1764.32(19)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12840
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_min         2.989
_exptl_absorpt_coefficient_mu    20.595
_exptl_crystal_colour            coroless
_exptl_crystal_density_diffrn    3.361
_exptl_crystal_description       block
_exptl_crystal_F_000             1600.0
_refine_diff_density_max         2.003
_refine_diff_density_min         -2.617
_refine_diff_density_rms         0.334
_refine_ls_extinction_coef       0.00239(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0445P)^2^+1.5465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1212
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3576
_reflns_number_total             4043
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc02587h2.cif
_cod_data_source_block           LT
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7237395
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              10653