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_1568383
_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         'C36 H68 K N O4 P2 Ru'
_chemical_formula_sum            'C36 H68 K N O4 P2 Ru'
_chemical_formula_weight         781.02
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-07-22 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1580(10)
_cell_length_b                   17.5241(8)
_cell_length_c                   19.0088(15)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.77
_cell_measurement_theta_min      2.30
_cell_volume                     4050.0(5)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER APEX II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            85664
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.333
_diffrn_reflns_theta_min         1.580
_diffrn_source                   'Fine focused sealed tube'
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.7123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       prism
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.135
_refine_diff_density_max         1.083
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         19628
_refine_ls_number_restraints     308
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+1.8548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0924
_reflns_Friedel_coverage         0.844
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                15828
_reflns_number_total             19628
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cy01349e2.cif
_cod_data_source_block           20210714CS_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1568382--1568383.cif.
;
_cod_database_code               1568383
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.874
_shelx_estimated_absorpt_t_max   0.923
_shelx_res_checksum              37300