Systematic Approach of One-Dimensional Lead Perovskites with Face-Sharing Connectivity to Realize Efficient and Tunable Broadband Light Emission
Zhao, Jian-Qiang; Jing, Chang-Qing; Wu, Jia-Hang; Zhang, Wei-Feng; Feng, Li-Juan; Yue, Cheng-Yang; Lei, Xiao-Wu; The Journal of Physical Chemistry C 125 (2021) 10850–10859; doi:10.1021/acs.jpcc.1c00515

data_1562678
_publ_section_title
;
 Systematic Approach of One-Dimensional Lead Perovskites with Face-Sharing
 Connectivity to Realize Efficient and Tunable Broadband Light Emission
;
_journal_issue                   20
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              10850
_journal_page_last               10859
_journal_paper_doi               10.1021/acs.jpcc.1c00515
_journal_volume                  125
_journal_year                    2021
_chemical_formula_moiety         'C7 H16 N, C3 H7 N O, Br3 Pb'
_chemical_formula_sum            'C10 H23 Br3 N2 O Pb'
_chemical_formula_weight         634.23
_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_Int_Tables_number      14
_audit_creation_date             2020-01-05
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 101.481(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2578(8)
_cell_length_b                   23.1688(18)
_cell_length_c                   7.7621(6)
_cell_measurement_reflns_used    4045
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.33
_cell_measurement_theta_min      2.21
_cell_volume                     1807.8(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9966
_diffrn_measured_fraction_theta_max 0.9966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.0850
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21282
_diffrn_reflns_theta_full        27.5469
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.955
_exptl_absorpt_correction_T_max  0.4367
_exptl_absorpt_correction_T_min  0.3917
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.3300
_exptl_crystal_description       prism
_exptl_crystal_F_000             1153.8475
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.8691
_refine_diff_density_min         -1.8952
_refine_diff_density_rms         0.3734
_refine_ls_d_res_high            0.7684
_refine_ls_d_res_low             11.5844
_refine_ls_goodness_of_fit_ref   1.0041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    34
_refine_ls_number_parameters     156
_refine_ls_number_reflns         4156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0041
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0533P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1317
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              30
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_gt                2825
_reflns_number_total             4156
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            jp1c00515_si_002.cif
_cod_data_source_block           Com_4
_cod_depositor_comments
'Adding full bibliography for 1562675--1562678.cif.'
_cod_database_code               1562678
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b), C8(H8a,H8b), C10(H10a,H10b)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9)
2.d Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C6(H6a,H6b,H6c), C7(H7a,H7b,H7c)
;
_olex2_submission_special_instructions 'No special instructions were received'