Two step activation of Ru-PN3P pincer catalysts for CO2 hydrogenation
Tossaint, Alex S.; Rebreyend, Christophe; Sinha, Vivek; Weber, Manuela; Canossa, Stefano; Pidko, Evgeny A.; Filonenko, Georgy A.; Catalysis Science & Technology 12 (2022) 2972–2977; doi:10.1039/D2CY00485B

data_1566664
_publ_section_title
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 Two step activation of Ru-PN3P pincer catalysts for CO2 hydrogenation
;
_journal_issue                   9
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              2972
_journal_page_last               2977
_journal_paper_doi               10.1039/D2CY00485B
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C100 H83 N6 O3 P6 Ru2'
_chemical_formula_weight         1804.68
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_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-01-07 deposited with the CCDC.	2022-03-16 downloaded from the CCDC.
;
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Photon CMOS Detector, D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_theta_max         27.103
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_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       block
_exptl_crystal_F_000             3708
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_refine_ls_number_reflns         20963
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_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0328P)^2^+21.4404P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1020
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18471
_reflns_number_total             20963
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cy00485b2.cif
_cod_data_source_block           AT091B_sq
_cod_depositor_comments
'Adding full bibliography for 1566663--1566665.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1566664
_shelx_shelxl_version_number     2018/3
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_shelx_estimated_absorpt_t_max   0.946
_shelx_res_checksum              50565
_shelx_fab_checksum              58120