Exciton Migration and Amplified Quenching on Two-Dimensional Metal-Organic Layers.
Cao, Lingyun; Lin, Zekai; Shi, Wenjie; Wang, Zi; Zhang, Cankun; Hu, Xuefu; Wang, Cheng; Lin, Wenbin; Journal of the American Chemical Society 139 (2017) 7020–7029; doi:10.1021/jacs.7b02470

data_4126028
_publ_section_title
;
 Exciton Migration and Amplified Quenching on Two-Dimensional
 Metal-Organic Layers.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7020
_journal_page_last               7029
_journal_paper_doi               10.1021/jacs.7b02470
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         '0.25(C264 Hf12 O72)'
_chemical_formula_sum            'C66 H0 Hf3 O18'
_chemical_formula_weight         1616.13
_chemical_name_systematic        HfBTE-3D-MOF-I
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_primary     dual
_audit_creation_date             2017-03-03
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.087(3)
_cell_length_b                   33.087(3)
_cell_length_c                   21.564(2)
_cell_measurement_temperature    77
_cell_volume                     23607(4)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      77.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'APS Synchrotron'
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            59607
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        13.902
_diffrn_reflns_theta_max         13.902
_diffrn_reflns_theta_min         1.206
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.748
_exptl_crystal_colour            clear
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    0.909
_exptl_crystal_description       block
_exptl_crystal_F_000             6048
_exptl_crystal_preparation       solvothermal
_exptl_crystal_recrystallization_method solvothermal
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.058
_platon_squeeze_details
'(replace by semicolon in column 1 when used as .sqf)'
_refine_diff_density_max         2.284
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         9695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0622
_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^)+(0.0706P)^2^+281.3226P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1786
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5577
_reflns_number_total             9695
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b02470_si_002.cif
_cod_data_source_block           i41_a_sq
_cod_depositor_comments
'Adding full bibliography for 4126028--4126029.cif.'
_cod_original_cell_volume        23607(5)
_cod_database_code               4126028
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.966
_shelx_estimated_absorpt_t_min   0.748
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uiso(C1B) = Uiso(C1A)
Uiso(C2B) = Uiso(C2A)
Uiso(C3B) = Uiso(C3A)
Uiso(C4B) = Uiso(C4A)
Uiso(C5B) = Uiso(C5A)
Uiso(C6B) = Uiso(C6A)
Uiso(C7B) = Uiso(C7A)
Uiso(C8B) = Uiso(C8A)
Uiso(C9A) = Uiso(C9B)
Uiso(C10A) = Uiso(C10B)
Uiso(C14B) = Uiso(C14A)
Uiso(C11A) = Uiso(C11B)
Uiso(C13B) = Uiso(C13A)
Uiso(C12A) = Uiso(C12B)
Uiso(C19A) = Uiso(C19B)
Uiso(C18A) = Uiso(C18B)
Uiso(C22A) = Uiso(C22B)
Uiso(C21B) = Uiso(C21A)
Uiso(C20A) = Uiso(C20B)
Uiso(C16A) = Uiso(C16B)
Uiso(C15A) = Uiso(C15B)
Uiso(C17A) = Uiso(C17B)
2. Others
 Sof(C1B)=Sof(C2B)=Sof(C3B)=Sof(C4B)=Sof(C5B)=Sof(C6B)=Sof(C7B)=Sof(C8B)=
 Sof(C9B)=Sof(C10B)=Sof(C11B)=Sof(C12B)=Sof(C13B)=Sof(C14B)=Sof(C15B)=Sof(C16B)=
 Sof(C17B)=Sof(C18B)=Sof(C19B)=Sof(C20B)=Sof(C21B)=Sof(C22B)=Sof(C27B)=
 Sof(C28B)=Sof(C29B)=Sof(C30B)=Sof(C31B)=Sof(C32B)=Sof(C33B)=Sof(O1B)=Sof(O2B)=
 1-FVAR(1)
 Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(C6A)=Sof(C7A)=Sof(C8A)=
 Sof(C9A)=Sof(C10A)=Sof(C11A)=Sof(C12A)=Sof(C13A)=Sof(C14A)=Sof(C15A)=Sof(C16A)=
 Sof(C17A)=Sof(C18A)=Sof(C19A)=Sof(C20A)=Sof(C21A)=Sof(C22A)=Sof(C27A)=
 Sof(C28A)=Sof(C29A)=Sof(C30A)=Sof(C31A)=Sof(C32A)=Sof(C33A)=Sof(O1A)=Sof(O2A)=
 FVAR(1)
3.a Fitted hexagon refined as free rotating group:
 C1A(C2A,C3A,C4A,C5A,C6A), C9A(C10A,C11A,C12A,C13A,C14A), C17A(C18A,C19A,C20A,
 C21A,C22A), C1B(C2B,C3B,C4B,C5B,C6B), C9B(C10B,C11B,C12B,C13B,C14B), C17B(C18B,
 C19B,C20B,C21B,C22B), C27A(C28A,C29A,C30A,C31A,C32A), C27B(C28B,C29B,C30B,C31B,
 C32B)
;
_olex2_date_sample_data_collection 2014-12-19
_olex2_exptl_crystal_mounting_method 'liquid nitrogen'
_olex2_submission_original_sample_id HfBTE-3D-MOF-I
_olex2_submission_special_instructions 'No special instructions were received'