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_1562676
_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         '0.5(Br6 Pb2), C6 H12 N2'
_chemical_formula_sum            'C6 H12 Br3 N2 Pb'
_chemical_formula_weight         559.10
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-03-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.941(2)
_cell_length_b                   9.783(3)
_cell_length_c                   16.168(5)
_cell_measurement_reflns_used    2755
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.62
_cell_measurement_theta_min      2.43
_cell_volume                     1256.0(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.992
_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  0.0744
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11728
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.433
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    22.934
_exptl_absorpt_correction_T_max  0.4045
_exptl_absorpt_correction_T_min  0.3204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.957
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.641
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       0.0126(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0254
_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^)+(0.0273P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0576
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1028
_reflns_number_total             1169
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp1c00515_si_002.cif
_cod_data_source_block           Com_2
_cod_depositor_comments
'Adding full bibliography for 1562675--1562678.cif.'
_cod_original_cell_volume        1256.1(6)
_cod_database_code               1562676
_shelxl_version_number           2014-1
_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. Others
 Fixed Sof: H1(0.5) H4a(0.5) H4b(0.5) H4c(0.5) H2a(0.5) H2b(0.5) H2c(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C1(H1a)
3.c Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C2(H2a,H2b,H2c)
;
_shelx_hkl_checksum              79879
_olex2_submission_special_instructions 'No special instructions were received'