Pressurized formic acid dehydrogenation: an entropic spring replaces hydrogen compression cost
Do, Van K.; Alfonso Vargas, Nicolas; Chavez, Anthony J.; Zhang, Long; Cherepakhin, Valeriy; Lu, Zhiyao; Currier, Robert P.; Dub, Pavel A.; Gordon, John C.; Williams, Travis J.; Catalysis Science & Technology 12 (2022) 7182–7189; doi:10.1039/D2CY00676F

data_1567795
_publ_section_title
;
 Pressurized formic acid dehydrogenation: an entropic spring replaces
 hydrogen compression cost
;
_journal_issue                   23
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              7182
_journal_page_last               7189
_journal_paper_doi               10.1039/D2CY00676F
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C30 H49 Ir2 N2 O2 P2, C F3 O3 S, C H2 Cl2'
_chemical_formula_sum            'C32 H51 Cl2 F3 Ir2 N2 O5 P2 S'
_chemical_formula_weight         1150.05
_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   mixed
_audit_update_record
;
2022-01-15 deposited with the CCDC.	2022-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.222(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7885(16)
_cell_length_b                   17.1958(19)
_cell_length_c                   15.9928(18)
_cell_measurement_reflns_used    9022
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      30.4726
_cell_measurement_theta_min      2.5607
_cell_volume                     4043.0(8)
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS, 2019)'
_computing_data_collection
'Bruker Instrument Service v2013.12.0.0 (Bruker AXS, 2013)'
_computing_data_reduction        'SAINT V8.40A (Bruker AXS, 2013)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  'SHELXTL XL 2018/3 (Bruker AXS, 2018)'
_computing_structure_refinement  'SHELXTL XL 2018/3 (Bruker AXS, 2018)'
_computing_structure_solution    'SHELXTL XT 2014/5 (Bruker AXS, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            100068
_diffrn_reflns_theta_full        30.56
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_min         1.74
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    6.892
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker AXS, 2016)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.414
_refine_diff_density_min         -0.995
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         12322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0143P)^2^+7.3865P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0538
_reflns_number_gt                9871
_reflns_number_total             12322
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cy00676f2.cif
_cod_data_source_block           Ir2H
_cod_depositor_comments          'Adding full bibliography for 1567795.cif.'
_cod_database_code               1567795
_shelx_res_checksum              53147