Performance of enhanced DuBois type water reduction catalysts (WRC) in artificial photosynthesis - effects of various proton relays during catalysis.
Viertl, Wolfgang; Pann, Johann; Pehn, Richard; Roithmeyer, Helena; Bendig, Marvin; Rodríguez-Villalón, Alba; Bereiter, Raphael; Heiderscheid, Max; Müller, Thomas; Zhao, Xia; Hofer, Thomas S.; Thompson, Mark E.; Shi, Shuyang; Brueggeller, Peter; Faraday discussions 215 (2019) 141–161; doi:10.1039/c8fd00162f

data_1550432
_publ_section_title
;
 Performance of enhanced DuBois type water reduction catalysts (WRC) in
 artificial photosynthesis - effects of various proton relays during
 catalysis.
;
_journal_issue                   0
_journal_name_full               'Faraday discussions'
_journal_page_first              141
_journal_page_last               161
_journal_paper_doi               10.1039/c8fd00162f
_journal_volume                  215
_journal_year                    2019
_chemical_formula_moiety
'C62 H70 N2 O8 P4 Pd0.98, 2(B F4), 7.12(Cl), 0.38(O), 3.56(C H2)'
_chemical_formula_sum
'C65.56 H77.12 B2 Cl7.12 F8 N2 O8.38 P4 Pd0.98'
_chemical_formula_weight         1681.18
_chemical_name_systematic        '[Pd(PNP-C1-Me)2](BF4)2'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-10-23 deposited with the CCDC.
2019-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.5834(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.9341(5)
_cell_length_b                   15.1575(3)
_cell_length_c                   22.1525(4)
_cell_measurement_reflns_used    9802
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      52.84
_cell_measurement_theta_min      4.56
_cell_volume                     7613.4(3)
_computing_cell_refinement       'Bruker SAINT-V 8.34A'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        'Bruker SAINT-V 8.34A'
_computing_molecular_graphics    SHELXLE
_computing_publication_material  SHELXL-2014/7
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker Apex II'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 10.4
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            47109
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         2.095
_diffrn_source                   'Incoatec Microfocus'
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.887
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_exptl_absorpt_process_details   'Bruker SADABS-2014/5'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3438.2
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_transmission_factor_max   0.923
_exptl_transmission_factor_min   0.887
_refine_diff_density_max         1.860
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         6459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0691P)^2^+15.3279P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1187
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5606
_reflns_number_total             6754
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8fd00162f2.cif
_cod_data_source_block           1a
_cod_depositor_comments
'Adding full bibliography for 1550432--1550436.cif.'
_cod_database_code               1550432
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.887
_shelx_estimated_absorpt_t_max   0.923
_exptl_absorpt_special_details   'Bruker SADABS-2014/5'
_shelx_res_checksum              54766