[DMEDA]PbCl4: a one-dimensional organic lead halide perovskite with efficient yellow emission
Sun, Chen; Yue, Yun-Di; Zhang, Wei-Feng; Sun, Xing-Yu; Du, Yan; Pan, Hong-Mei; Ma, Yue-Yu; He, Yuan-Chun; Li, Meng-Ting; Jing, Zhi-Hong; CrystEngComm 22 (2020) 1480–1486; doi:10.1039/C9CE01816F

data_7240021
_publ_section_title
;
 [DMEDA]PbCl4: a one-dimensional organic lead halide perovskite with
 efficient yellow emission
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1480
_journal_page_last               1486
_journal_paper_doi               10.1039/C9CE01816F
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         C4H26Cl4N2Pb
_chemical_formula_sum            'C4 H26 Cl4 N2 Pb'
_chemical_formula_weight         451.27
_space_group_crystal_system      orthorhombic
_space_group_IT_number           74
_space_group_name_Hall           '-I 2b 2'
_space_group_name_H-M_alt        'I m m a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-09 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1317(14)
_cell_length_b                   5.8342(6)
_cell_length_c                   14.5513(14)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.29
_cell_measurement_theta_min      2.32
_cell_volume                     1199.7(2)
_computing_cell_refinement       'APEX2 Software Suite (Bruker,2005)'
_computing_data_collection       'APEX2 Software Suite (Bruker,2005)'
_computing_data_reduction        'APEX2 Software Suite (Bruker,2005)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7086
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.556
_diffrn_reflns_theta_min         2.009
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    14.908
_exptl_absorpt_correction_T_max  0.7291
_exptl_absorpt_correction_T_min  0.3993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.280
_refine_ls_extinction_coef       0.00316(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0172
_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^)+(0.0258P)^2^+4.7935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0469
_refine_ls_wR_factor_ref         0.0472
_reflns_Friedel_coverage         0.000
_reflns_number_gt                776
_reflns_number_total             797
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01816f2.cif
_cod_data_source_block           C4H26Cl4N2Pb
_cod_depositor_comments          'Adding full bibliography for 7240021.cif.'
_cod_database_code               7240021
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.317
_shelx_estimated_absorpt_t_max   0.382
_shelx_res_checksum              10688