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_4126029
_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 O72 Zr12)'
_chemical_formula_sum            'C66 O18 Zr3'
_chemical_formula_weight         1354.32
_chemical_name_systematic        ZrBTE-3D-MOF-D
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_date             2017-03-05
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_cell_angle_alpha                90
_cell_angle_beta                 113.282(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   44.662(9)
_cell_length_b                   21.571(4)
_cell_length_c                   19.789(4)
_cell_measurement_temperature    77
_cell_volume                     17512(6)
_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      77.0
_diffrn_measured_fraction_theta_full 0.868
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device_type  'APS Synchrotron'
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.2054
_diffrn_reflns_av_unetI/netI     0.1875
_diffrn_reflns_Laue_measured_fraction_full 0.868
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            77190
_diffrn_reflns_point_group_measured_fraction_full 0.868
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        13.739
_diffrn_reflns_theta_max         13.739
_diffrn_reflns_theta_min         0.651
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            clear
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    0.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2640
_exptl_crystal_preparation       solvothermal
_exptl_crystal_recrystallization_method solvothermal
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.749
_refine_diff_density_min         -2.510
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         12472
_refine_ls_number_restraints     321
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1815
_refine_ls_R_factor_gt           0.1255
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3119
_refine_ls_wR_factor_ref         0.3328
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5831
_reflns_number_total             12472
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b02470_si_003.cif
_cod_data_source_block           zrbte-cly-h-wave_sqd
_cod_depositor_comments
'Adding full bibliography for 4126028--4126029.cif.'
_cod_original_cell_volume        17513(6)
_cod_database_code               4126029
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.987
_shelx_estimated_absorpt_t_min   0.975
_olex2_refinement_description
;
1. Restrained distances
 C38-O10
 1.26 with sigma of 0.02
 C41-C42
 1.39 with sigma of 0.02
 C42-C40
 1.39 with sigma of 0.02
 C40-C39
 1.39 with sigma of 0.02
2. Restrained planarity
 C39, C40, C42, C41
 with sigma of 0.1
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.1 and sigma
for terminal atoms of 0.2
5. Others
 Sof(C4B)=Sof(C5B)=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)=1-FVAR(1)
 Sof(C1B)=Sof(C2B)=Sof(C3B)=Sof(C6B)=0.5*(1-FVAR(2))
 Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(C6A)=0.5*FVAR(2)
 Sof(C4A)=Sof(C5A)=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)=FVAR(1)
 Fixed Sof: O8(0.5) O10(0.5) C22(0.5) C23(0.5) C24(0.5) C25(0.5) C26(0.5)
 C27(0.5) C28(0.5) C31(0.5) C32(0.5) C33(0.5) C34(0.5) C35(0.5) C36(0.5)
 C38(0.5) C43(0.5)
6.a Fitted hexagon refined as free rotating group:
 C7A(C8A,C9A,C10A,C11A,C12A), C16A(C17A,C18A,C19A,C20A,C21A), C7B(C8B,C9B,C10B,
 C11B,C12B), C16B(C17B,C18B,C19B,C20B,C21B), C22(C23,C24,C25,C26,C27), C31(C32,
 C33,C34,C35,C36)
;
_shelx_res_checksum              49883
_shelx_hkl_checksum              93831
_shelx_fab_checksum              20845
_olex2_exptl_crystal_mounting_method 'liquid nitrogen'
_olex2_submission_original_sample_id ZrBTE-3D-MOF-D
_olex2_submission_special_instructions 'No special instructions were received'