Large changes in hydricity as a function of charge and not metal in (PNP)M–H (de)hydrogenation catalysts that undergo metal–ligand cooperativity
Schlenker, Kevin; Casselman, Lillee K.; VanderLinden, Ryan T.; Saouma, Caroline T.; Catalysis Science & Technology 13 (2023) 1358–1368; doi:10.1039/D2CY01349E

data_1568382
_publ_section_title
;
 Large changes in hydricity as a function of charge and not metal in
 (PNP)M--H (de)hydrogenation catalysts that undergo metal--ligand
 cooperativity
;
_journal_issue                   5
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              1358
_journal_page_last               1368
_journal_paper_doi               10.1039/D2CY01349E
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C24 H41 Fe N3 O1 P2, C32 H12 B F24, C4 H10 O'
_chemical_formula_sum            'C60 H64 B F24 Fe N3 O2 P2'
_chemical_formula_weight         1443.74
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-05-04 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.742(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6976(6)
_cell_length_b                   23.8148(12)
_cell_length_c                   20.2227(8)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    117(2)
_cell_measurement_theta_max      26.67
_cell_measurement_theta_min      2.28
_cell_volume                     6520.1(5)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      117(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            57796
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         1.888
_diffrn_source                   'Fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_T_max  0.5626
_exptl_absorpt_correction_T_min  0.4509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       block
_exptl_crystal_F_000             2952
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.343
_refine_diff_density_min         -1.190
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     983
_refine_ls_number_reflns         13299
_refine_ls_number_restraints     261
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0828
_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^)+(0.0290P)^2^+22.1785P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1725
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10706
_reflns_number_total             13299
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cy01349e2.cif
_cod_data_source_block           mo_20138_0m
_cod_depositor_comments
'Adding full bibliography for 1568382--1568383.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1568382
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.943
_shelx_estimated_absorpt_t_max   0.981
_shelx_res_checksum              97799