Organic cation directed hybrid lead halides of zero-dimensional to two-dimensional structures with tunable photoluminescence properties
Yue, Cheng-Yang; Sun, Hai-Xiao; Liu, Quan-Xiu; Wang, Xin-Ming; Yuan, Zhao-Shuo; Wang, Juan; Wu, Jia-Hang; Hu, Bing; Lei, Xiao-Wu; Inorganic Chemistry Frontiers 6 (2019) 2709–; doi:10.1039/C9QI00684B

data_4350085
_publ_section_title
;
 Organic cation directed hybrid lead halides of zero-dimensional to
 two-dimensional structures with tunable photoluminescence properties
;
_journal_issue                   10
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              2709
_journal_paper_doi               10.1039/C9QI00684B
_journal_volume                  6
_journal_year                    2019
_chemical_formula_moiety         C14N6H38Pb3Br10
_chemical_formula_sum            'C14 H38 Br10 N6 Pb3'
_chemical_formula_weight         1711.17
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-03-10 deposited with the CCDC.	2019-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 118.201(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.270(3)
_cell_length_b                   15.861(4)
_cell_length_c                   11.479(3)
_cell_measurement_reflns_used    7358
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.19
_cell_volume                     1808.3(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6832
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    24.997
_exptl_absorpt_correction_T_max  0.1173
_exptl_absorpt_correction_T_min  0.0821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    3.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         4.417
_refine_diff_density_min         -3.935
_refine_diff_density_rms         0.455
_refine_ls_extinction_coef       0.00284(18)
_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   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         3386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0555P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                2322
_reflns_number_total             3386
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9qi00684b2.cif
_cod_data_source_block           C14N6H38Pb3Br10
_cod_original_cell_volume        1808.2(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4350085