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_1550435
_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         'C33 H39 Cl2 N Ni O4 P2, 2(C H Cl3)'
_chemical_formula_sum            'C35 H41 Cl8 N Ni O4 P2'
_chemical_formula_weight         943.92
_chemical_name_systematic        '[NiCl2(PNP-C1-iPr)]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 101.2322(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   15.5485(2)
_cell_length_c                   23.5593(3)
_cell_measurement_reflns_used    9393
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.51
_cell_measurement_theta_min      2.19
_cell_volume                     4239.29(11)
_computing_cell_refinement       'Bruker SAINT-V 8.34A'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        'Bruker SAINT-V 8.34A'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.4
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_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  0.0288
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            87387
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
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_diffrn_source                   'Incoatec Microfocus'
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_exptl_crystal_colour            red
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.180
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7578
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_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+1.7555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0637
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6994
_reflns_number_total             7675
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8fd00162f2.cif
_cod_data_source_block           5c
_cod_depositor_comments
'Adding full bibliography for 1550432--1550436.cif.'
_cod_database_code               1550435
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.815
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_exptl_absorpt_special_details   'Bruker SADABS-2014/5'
_shelx_res_checksum              70797