Controlling Multiphoton Absorption Efficiency by Chromophore Packing in Metal-Organic Frameworks.
Mayer, David C.; Manzi, Aurora; Medishetty, Raghavender; Winkler, Benedikt; Schneider, Christian; Kieslich, Gregor; Pöthig, Alexander; Feldmann, Jochen; Fischer, Roland A.; Journal of the American Chemical Society 141 (2019) 11594–11602; doi:10.1021/jacs.9b04213

data_4133663
_publ_section_title
;
 Controlling Multiphoton Absorption Efficiency by Chromophore Packing in
 Metal-Organic Frameworks.
;
_journal_issue                   29
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11594
_journal_page_last               11602
_journal_paper_doi               10.1021/jacs.9b04213
_journal_volume                  141
_journal_year                    2019
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C29 H18 Cd N O6'
_chemical_formula_sum            'C29 H18 Cd N O6'
_chemical_formula_weight         588.8643
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90.349(6)
_cell_angle_beta                 92.110(5)
_cell_angle_gamma                91.978(6)
_cell_formula_units_Z            2
_cell_length_a                   10.9440(16)
_cell_length_b                   11.5746(17)
_cell_length_c                   22.460(3)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.7726
_cell_measurement_theta_min      2.5188
_cell_volume                     2841.4(7)
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-201n (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_unetI/netI     0.0832
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41266
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.404
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            'clear green'
_exptl_crystal_density_diffrn    0.688
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.088
_refine_diff_density_max         9.662
_refine_diff_density_min         -4.283
_refine_diff_density_rms         0.369
_refine_ls_extinction_coef       0.0017(8)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     'shelxl-2014/7 (sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         10364
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.2319
_refine_ls_R_factor_gt           0.1951
_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^)+(0.1077P)^2^+342.2228P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4551
_refine_ls_wR_factor_ref         0.4754
_reflns_number_gt                7662
_reflns_number_total             10364
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja9b04213_si_001.cif
_cod_data_source_block           tPPD-Cd_twin
_cod_database_code               4133663
_shelx_res_checksum              5390
_shelx_hkl_checksum              32285
_shelx_fab_checksum              11410