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_4133666
_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         'C70 H66.5 N2 O8 Cl1.5'
_chemical_formula_sum            'C70 H66.5 Cl1.5 N2 O8'
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_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                100.011(2)
_cell_angle_beta                 104.223(2)
_cell_angle_gamma                90.103(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0386(7)
_cell_length_b                   16.5446(11)
_cell_length_c                   17.6418(10)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.4745
_cell_measurement_theta_min      2.3899
_cell_volume                     2793.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
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'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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
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_diffrn_reflns_av_unetI/netI     0.0227
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_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            150558
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.7105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.067
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         10215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0532P)^2^+2.4824P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1323
_reflns_number_gt                7963
_reflns_number_total             10215
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja9b04213_si_002.cif
_cod_data_source_block           Me4TPBD
_cod_original_formula_sum        'C70 H66.5 N2 O8 Cl1.5'
_cod_database_code               4133666
_shelx_res_checksum              7783
_shelx_hkl_checksum              28635