Evaluating the impacts of amino acids in the second and outer coordination spheres of Rh-bis(diphosphine) complexes for CO<sub>2</sub> hydrogenation.
Walsh, Aaron P.; Laureanti, Joseph A.; Katipamula, Sriram; Chambers, Geoffrey M.; Priyadarshani, Nilusha; Lense, Sheri; Bays, J. Timothy; Linehan, John C.; Shaw, Wendy J.; Faraday discussions 215 (2019) 123–140; doi:10.1039/c8fd00164b

data_1550310
_publ_section_title
;
 Evaluating the impacts of amino acids in the second and outer
 coordination spheres of Rh-bis(diphosphine) complexes for CO<sub>2</sub>
 hydrogenation.
;
_journal_issue                   0
_journal_name_full               'Faraday discussions'
_journal_page_first              123
_journal_page_last               140
_journal_paper_doi               10.1039/c8fd00164b
_journal_volume                  215
_journal_year                    2019
_chemical_formula_moiety         'C23 H56 F3 N2 O3 P4 Rh S'
_chemical_formula_sum            'C23 H56 F3 N2 O3 P4 Rh S'
_chemical_formula_weight         724.54
_chemical_name_systematic        '[(H)2Rh(PNMeP)2]'
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-10-22 deposited with the CCDC.
2018-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.690(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1497(4)
_cell_length_b                   11.3546(4)
_cell_length_c                   29.0077(11)
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      30.75
_cell_measurement_theta_min      2.74
_cell_volume                     3326.5(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_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  0.0414
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            89174
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.606
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.812
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_exptl_absorpt_correction_T_min  0.7637
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.351
_exptl_crystal_size_mid          0.213
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_refine_diff_density_max         0.923
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         11055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0278P)^2^+2.6569P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0705
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9000
_reflns_number_total             11055
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8fd00164b2.cif
_cod_data_source_block           SLTim1
_cod_depositor_comments          'Adding full bibliography for 1550310.cif.'
_cod_database_code               1550310
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.764
_shelx_estimated_absorpt_t_max   0.948
_shelx_res_checksum              87928