Temperature and Solvent Effects on H<sub>2</sub> Splitting and Hydricity: Ramifications on CO<sub>2</sub> Hydrogenation by a Rhenium Pincer Catalyst.
Hu, Jenny; Bruch, Quinton J.; Miller, Alexander J. M.; Journal of the American Chemical Society 143 (2021) 945–954; doi:10.1021/jacs.0c11110

data_4135499
_publ_section_title
;
 Temperature and Solvent Effects on H<sub>2</sub> Splitting and Hydricity:
 Ramifications on CO<sub>2</sub> Hydrogenation by a Rhenium Pincer
 Catalyst.
;
_journal_issue                   2
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              945
_journal_page_last               954
_journal_paper_doi               10.1021/jacs.0c11110
_journal_volume                  143
_journal_year                    2021
_chemical_formula_moiety         'C24 H39 O4 P2 Re'
_chemical_formula_sum            'C24 H39 O4 P2 Re'
_chemical_formula_weight         639.69
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                79.938(3)
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_computing_structure_solution    'XT (Sheldrick, 2015)'
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_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
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_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53996
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        66.664
_diffrn_reflns_theta_max         66.664
_diffrn_reflns_theta_min         1.844
_diffrn_standards_number         0
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_exptl_absorpt_correction_T_max  0.7528
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_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0944 before and 0.0431 after correction. The Ratio of minimum to maximum transmission is 0.6494. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear orangish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    brown
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_exptl_crystal_size_min          0.05
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_refine_ls_matrix_type           full
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0187P)^2^+4.1936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0499
_refine_ls_wR_factor_ref         0.0503
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_reflns_number_gt                8760
_reflns_number_total             8986
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           1806007
_cod_depositor_comments
'Adding full bibliography for 4135498--4135499.cif.'
_cod_database_code               4135499
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_shelx_estimated_absorpt_t_max   0.623
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C29(H29), C5(H5), C27(H27), C3(H3), C28(H28), C4(H4)
2.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C17(H17A,H17B,H17C), C45(H45A,H45B,H45C), C18(H18A,H18B,
 H18C), C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C9(H9A,H9B,H9C), C22(H22A,
 H22B,H22C), C46(H46A,H46B,H46C), C38(H38A,H38B,H38C), C12(H12A,H12B,H12C),
 C36(H36A,H36B,H36C), C21(H21A,H21B,H21C), C16(H16A,H16B,H16C), C13(H13A,H13B,
 H13C), C8(H8A,H8B,H8C), C32(H32A,H32B,H32C), C44(H44A,H44B,H44C), C42(H42A,
 H42B,H42C), C14(H14A,H14B,H14C), C34(H34A,H34B,H34C), C33(H33A,H33B,H33C),
 C41(H41A,H41B,H41C), C40(H40A,H40B,H40C)
;
_shelx_res_checksum              47334
_shelx_hkl_checksum              32318
_olex2_submission_special_instructions 'No special instructions were received'