Realization of “warm” white light via halide substitution in polar two-dimensional hybrid perovskites (2meptH2)PbClxBr4−x
Wang, Sasa; Yao, Yunpeng; Wu, Zhenyue; Peng, Yu; Li, Lina; Luo, Junhua; Journal of Materials Chemistry C 6 (2018) 12267–; doi:10.1039/C8TC03167C

data_7237454
_publ_section_title
;
 Realization of &#x201C;warm&#x201D; white light via halide substitution
 in polar two-dimensional hybrid perovskites (2meptH2)PbClxBr4&#x2212;x
;
_journal_issue                   45
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              12267
_journal_paper_doi               10.1039/C8TC03167C
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C6 H17 Br3.4 Cl0.6 N2 Pb'
_chemical_formula_weight         617.37
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 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
;
2018-08-13 deposited with the CCDC.
2018-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.776(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.3453(17)
_cell_length_b                   7.8535(3)
_cell_length_c                   8.1277(5)
_cell_measurement_reflns_used    2242
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      28.9830
_cell_measurement_theta_min      4.1920
_cell_volume                     1535.79(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'
_diffrn_measurement_method       '\w 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  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4731
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    19.905
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21536
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slice
_exptl_crystal_F_000             1113
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         5.019
_refine_diff_density_min         -2.245
_refine_diff_density_rms         0.358
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2413
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0968P)^2^+29.4562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1658
_reflns_number_gt                2045
_reflns_number_total             2413
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8tc03167c3.cif
_cod_data_source_block           c:\users\dell\desktop\504\w-504
_cod_original_cell_volume        1535.79(15)
_cod_original_sg_symbol_H-M      Cc
_cod_original_formula_sum        'C6 H17 Br3.40 Cl0.60 N2 Pb'
_cod_database_code               7237454