Formation and Encapsulation of Lead Halide Perovskites in Lanthanide Metal-Organic Frameworks for Tunable Emission.
Chen, Wei; Liu, Haiyu; Fan, Ruiqing; Wang, Ping; Sun, Tiancheng; Yang, Yulin; ACS applied materials & interfaces  (2020) –; doi:10.1021/acsami.9b23617

data_4517408
_publ_section_title
;
 Formation and Encapsulation of Lead Halide Perovskites in Lanthanide
 Metal-Organic Frameworks for Tunable Emission.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.9b23617
_journal_year                    2020
_chemical_formula_moiety         'C30 H24 N Nd O11'
_chemical_formula_sum            'C30 H24 N Nd O11'
_chemical_formula_weight         718.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2019-05-29
_audit_creation_method
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                65.9520(10)
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_cell_angle_gamma                88.782(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0203(7)
_cell_length_b                   11.5372(7)
_cell_length_c                   12.5800(8)
_cell_measurement_reflns_used    9051
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      2.57
_cell_volume                     1384.23(15)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22617
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        26.500
_diffrn_reflns_theta_max         30.545
_diffrn_reflns_theta_min         2.566
_exptl_absorpt_coefficient_mu    1.941
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5394
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.28
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         8161
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_refine_ls_R_factor_all          0.0278
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0342P)^2^+0.8166P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                7591
_reflns_number_total             8161
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am9b23617_si_002.cif
_cod_data_source_block           Ndtpob
_cod_database_code               4517408
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.632
_shelx_estimated_absorpt_t_min   0.594
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O11A(0.5) H11A(0.5) H11B(0.5) O11B(0.5) H11C(0.5) H11D(0.5)
3.a Rotating group:
 O11A(H11A,H11B), O11B(H11C,H11D)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C16(H16),
 C17(H17), C18(H18), C19(H19), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28)
3.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_shelx_res_checksum              62681
_shelx_hkl_checksum              80991
_olex2_submission_special_instructions 'No special instructions were received'