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_7237456
_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 H18 Cl4 N2 Pb'
_chemical_formula_weight         467.21
_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
;
2018-02-28 deposited with the CCDC.
2018-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.496(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.9782(13)
_cell_length_b                   7.6090(4)
_cell_length_c                   7.8269(5)
_cell_measurement_reflns_used    2620
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.0270
_cell_measurement_theta_min      4.3240
_cell_volume                     1415.81(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4514
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    12.638
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77828
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slice
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.127
_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   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2499
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0200
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0101P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0361
_refine_ls_wR_factor_ref         0.0409
_reflns_number_gt                1966
_reflns_number_total             2499
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8tc03167c2.cif
_cod_data_source_block           c:\users\dell\desktop\y-41\y-41
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7237456