Metal‒Organic Layers with an Enhanced Two-Photon Absorption Cross-Section and Up-Converted Emission
Hu, Xuefu; Wang, Zhiye; Su, Yuming; Chen, Peican; Jiang, Yibin; Zhang, Cankun; Wang, Cheng; Chemistry of Materials  (2021) –; doi:10.1021/acs.chemmater.0c03457

data_4003866
_publ_section_title
;
 Metal--Organic Layers with an Enhanced Two-Photon Absorption
 Cross-Section and Up-Converted Emission
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c03457
_journal_year                    2021
_chemical_formula_sum            'C81 H56 Hf6 N2 O36'
_chemical_formula_weight         2704.21
_chemical_name_common            Hf-TCBPA-MOF
_space_group_crystal_system      orthorhombic
_space_group_IT_number           42
_space_group_name_Hall           'F 2 -2'
_space_group_name_H-M_alt        'F m m 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   43.8270(11)
_cell_length_b                   21.4937(6)
_cell_length_c                   24.7957(6)
_cell_measurement_reflns_used    9807
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      2.48
_cell_volume                     23357.7(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            65690
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.481
_exptl_absorpt_coefficient_mu    5.376
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       nanosheet
_exptl_crystal_F_000             10208
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_transmission_factor_max   0.9536
_exptl_transmission_factor_min   0.9200
_refine_diff_density_max         4.265
_refine_diff_density_min         -1.602
_refine_diff_density_rms         0.243
_refine_ls_abs_structure_details
;
 Flack x determined using 3824 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.421(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         10741
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.596
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0926P)^2^+38.0118P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1449
_reflns_Friedel_coverage         0.950
_reflns_Friedel_fraction_full    0.973
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                8740
_reflns_number_total             10741
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm0c03457_si_002.cif
_cod_data_source_block           2
_cod_database_code               4003866
_shelx_estimated_absorpt_t_min   0.615
_shelx_estimated_absorpt_t_max   0.855
_shelxl_version_number           2014-3
_shelx_res_checksum              25843
_shelx_hkl_checksum              65631