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_4002920
_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         'C4 H5 Br O2 Pb'
_chemical_formula_sum            'C4 H5 Br O2 Pb'
_chemical_formula_weight         372.18
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-04-07
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled Nov  7 2012 10:32:32, GUI svn.r4372)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.128(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.936(3)
_cell_length_b                   6.0077(13)
_cell_length_c                   9.478(2)
_cell_measurement_reflns_used    4306
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.45
_cell_volume                     672.8(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.
;
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-III CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10407
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.339
_diffrn_reflns_theta_min         3.448
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    30.923
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
? was used for absorption correction.
wR2(int) was 0.1699 before and 0.0776 after correction.
The Ratio of minimum to maximum transmission is 0.4802.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.674
_exptl_crystal_description       sheet
_exptl_crystal_F_000             648
_refine_diff_density_max         2.385
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0697P)^2^+5.4723P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1431
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1014
_reflns_number_total             1666
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm8b05345_si_003.cif
_cod_data_source_block           P21c_b
_cod_depositor_comments
'Adding full bibliography for 4002920--4002921.cif.'
_cod_database_code               4002920
_olex2_refinement_description
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1. Others
 Fixed Uiso: H2(0.069) H3A(0.076) H3AB(0.076) H4A(0.071) H4AB(0.071)
 Fixed X: H2(0.396874) H3A(0.386914) H3AB(0.32356) H4A(0.492935) H4AB(0.49528)
 Fixed Y: H2(0.288623) H3A(0.700569) H3AB(0.657096) H4A(0.861396) H4AB(0.635116)
 Fixed Z: H2(-0.442848) H3A(-0.598544) H3AB(-0.466761) H4A(-0.398329) H4AB(-
 0.315055)
;
_shelx_shelxl_version_number     2016/6