A Luminescent Zirconium(IV) Complex as a Molecular Photosensitizer for Visible Light Photoredox Catalysis.
Zhang, Yu; Petersen, Jeffrey L.; Milsmann, Carsten; Journal of the American Chemical Society 138 (2016) 13115–13118; doi:10.1021/jacs.6b05934

data_4130710
_publ_section_title
;
 A Luminescent Zirconium(IV) Complex as a Molecular Photosensitizer for
 Visible Light Photoredox Catalysis.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13115
_journal_page_last               13118
_journal_paper_doi               10.1021/jacs.6b05934
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C80.5 H86 Li N6 O4 Ti'
_chemical_formula_weight         1256.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                66.7781(19)
_cell_angle_beta                 68.3245(19)
_cell_angle_gamma                78.740(2)
_cell_formula_units_Z            2
_cell_length_a                   14.0330(10)
_cell_length_b                   15.4827(10)
_cell_length_c                   18.3458(14)
_cell_measurement_reflns_used    9304
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      27.449
_cell_measurement_theta_min      2.91
_cell_volume                     3398.3(4)
_computing_cell_refinement       'APEX2 v2014.7-1 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS D8 Venture fixed chi'
_diffrn_measurement_method       'omega scan, PHOTON 100 CMOS'
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            83363
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.81
_diffrn_source_type              fine-focus
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/3 (Bruker AXS Inc.)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.584
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.088
_refine_diff_density_max         1.321
_refine_diff_density_min         -0.500
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         14093
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0639
_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^)+(0.0572P)^2^+6.1706P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1698
_reflns_number_gt                9353
_reflns_number_total             14093
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b05934_si_004.cif
_cod_data_source_block           compound_[Li(THF)4][Ti(Me-PDP)2]
_cod_original_formula_sum        'C80.50 H86 Li N6 O4 Ti'
_cod_database_code               4130710
_shelx_res_checksum              78456
_shelx_hkl_checksum              71438