Robust, Cationic Lead Halide Layered Materials with Efficient Broadband White-Light Emission
Yin, Jinlin; Yang, Huimin; Fei, Honghan; Chemistry of Materials 31 (2019) 3909–; doi:10.1021/acs.chemmater.8b05345

data_4002921
_publ_section_title
;
 Robust, Cationic Lead Halide Layered Materials with Efficient Broadband
 White-Light Emission
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3909
_journal_paper_doi               10.1021/acs.chemmater.8b05345
_journal_volume                  31
_journal_year                    2019
_chemical_formula_moiety         '0.17(C16 H20 Cl4 O8 Pb4)'
_chemical_formula_sum            'C2.667 H3.333 Cl0.667 O1.333 Pb0.667'
_chemical_formula_weight         218.50
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2018-05-07
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled Nov  7 2012 10:32:32, GUI svn.r4372)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.098(10)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   9.843(3)
_cell_length_b                   9.024(3)
_cell_length_c                   6.660(2)
_cell_measurement_reflns_used    5375
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      3.07
_cell_volume                     587.0(3)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9912
_diffrn_measured_fraction_theta_max 0.9912
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6711
_diffrn_reflns_theta_full        27.5658
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         3.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    29.096
_exptl_absorpt_correction_T_max  0.0359
_exptl_absorpt_correction_T_min  0.0064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
? was used for absorption correction.
wR2(int) was 0.1783 before and 0.0930 after correction.
The Ratio of minimum to maximum transmission is 0.1783.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.7080
_exptl_crystal_description       sheet
_exptl_crystal_F_000             565.2007
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.4561
_refine_diff_density_min         -2.4873
_refine_diff_density_rms         0.6060
_refine_ls_d_res_high            0.7679
_refine_ls_d_res_low             6.6283
_refine_ls_goodness_of_fit_ref   1.1043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    8
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1043
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0259P)^2^+16.2913P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1033
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              0
_reflns_number_gt                1080
_reflns_number_total             1353
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            cm8b05345_si_002.cif
_cod_data_source_block           mo_171024a
_cod_depositor_comments
'Adding full bibliography for 4002920--4002921.cif.'
_cod_original_cell_volume        587.1(3)
_cod_database_code               4002921
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  H2 of C2, {H4a,H4b} of C4, {H3a,H3b} of C3
2.a Ternary CH refined with riding coordinates:
 C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C4(H4a,H4b)
;