Dispersion forces drive water oxidation in molecular ruthenium catalysts
Johansson, Mikael P.; Niederegger, Lukas; Rauhalahti, Markus; Hess, Corinna R.; Kaila, Ville R. I.; RSC Advances 11 (2021) 425–432; doi:10.1039/D0RA09004B

data_7241986
_publ_section_title
;
 Dispersion forces drive water oxidation in molecular ruthenium catalysts
;
_journal_issue                   1
_journal_name_full               'RSC Advances'
_journal_page_first              425
_journal_page_last               432
_journal_paper_doi               10.1039/D0RA09004B
_journal_volume                  11
_journal_year                    2021
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C30 H20 N4 O4 Ru, 2(C H Cl3)'
_chemical_formula_sum            'C32 H22 Cl6 N4 O4 Ru'
_chemical_formula_weight         840.31
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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     iterative
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-12-17 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.028(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9053(5)
_cell_length_b                   14.6973(8)
_cell_length_c                   27.8975(14)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.4487
_cell_measurement_theta_min      2.3177
_cell_volume                     3606.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1270
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            74764
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0287P)^2^+11.1147P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                4808
_reflns_number_total             6391
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d0ra09004b2.cif
_cod_data_source_block           Compound_2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7241986
_shelx_res_checksum              43145
_shelx_fab_checksum              70019