Enhanced intrinsic white-light emission upon near-UV excitation by crystal engineering of cationic lead bromide layered materials
Yang, Huimin; Yin, Jinlin; Xu, Xiaoxiang; Fei, Honghan; Journal of Materials Chemistry C 7 (2019) 7090–; doi:10.1039/C9TC00329K

data_7237723
_publ_section_title
;
 Enhanced intrinsic white-light emission upon near-UV excitation by
 crystal engineering of cationic lead bromide layered materials
;
_journal_issue                   23
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7090
_journal_paper_doi               10.1039/C9TC00329K
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C12 H20 Br3 O7 Pb3'
_chemical_formula_sum            'C12 H20 Br3 O7 Pb3'
_chemical_formula_weight         1132.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-08-02
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2018-08-10 deposited with the CCDC.	2019-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.082(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.884(5)
_cell_length_b                   13.226(2)
_cell_length_c                   8.9982(15)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.08
_cell_volume                     4110.3(11)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      299.86
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_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  0.0769
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            30312
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_min         3.080
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    30.377
_exptl_absorpt_correction_T_max  0.0359
_exptl_absorpt_correction_T_min  0.0064
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.660
_exptl_crystal_description       sheet
_exptl_crystal_F_000             3952
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         7.011
_refine_diff_density_min         -6.880
_refine_diff_density_rms         0.600
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4364
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1313
_refine_ls_R_factor_gt           0.1149
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0460P)^2^+2197.1379P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2804
_refine_ls_wR_factor_ref         0.2882
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3512
_reflns_number_total             4364
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc00329k2.cif
_cod_data_source_block           mo_170704a_0m_a
_cod_original_cell_volume        4110.4(12)
_cod_database_code               7237723
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C7(H7A,H7B), C6(H6A,H6B), C4(H4A,H4B), C9(H9A,H9B),
 C8(H8A,H8B), C11(H11A,H11B), C12(H12A,H12B)
3.b X=CH2 refined with riding coordinates:
 O5(H5A,H5B)
;
_shelx_res_checksum              23619
_olex2_submission_special_instructions 'No special instructions were received'