Thermodynamic Analysis of Metal-Ligand Cooperativity of PNP Ru Complexes: Implications for CO<sub>2</sub> Hydrogenation to Methanol and Catalyst Inhibition.
Mathis, Cheryl L.; Geary, Jackson; Ardon, Yotam; Reese, Maxwell S.; Philliber, Mallory A.; VanderLinden, Ryan T.; Saouma, Caroline T.; Journal of the American Chemical Society 141 (2019) 14317–14328; doi:10.1021/jacs.9b06760

data_4128769
_publ_section_title
;
 Thermodynamic Analysis of Metal-Ligand Cooperativity of PNP Ru Complexes:
 Implications for CO<sub>2</sub> Hydrogenation to Methanol and Catalyst
 Inhibition.
;
_journal_issue                   36
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14317
_journal_page_last               14328
_journal_paper_doi               10.1021/jacs.9b06760
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C27 H50 N2 O3 P2 Ru'
_chemical_formula_sum            'C27 H50 N2 O3 P2 Ru'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
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_cell_angle_alpha                90
_cell_angle_beta                 107.5460(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.0246(12)
_cell_length_b                   12.2516(4)
_cell_length_c                   16.0092(6)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      32.56
_cell_measurement_theta_min      2.32
_cell_volume                     6550.1(4)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER APEX II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            75145
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_source                   'FINE-FOCUS SEALED TUBE'
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.7110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       pyrimidal
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.454
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         11942
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_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0284
_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^)+(0.0361P)^2^+2.6707P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0740
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9658
_reflns_number_total             11942
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b06760_si_002.cif
_cod_data_source_block           20190130cs_0m_sq
_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/current/ACS/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4128769
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.910
_shelx_estimated_absorpt_t_max   0.965
_shelx_res_checksum              5990
_shelx_hkl_checksum              46000
_shelx_fab_checksum              85744