Insights into the directions to increase turnover frequency and turnover number during photochemical water oxidation with molecular Ru catalysts
Pokhrel, Indira; Reddy, Guda Dinneswara; Kwon, Taejin; Choi, Eungyeong; Chun, Yu Sung; Lee, Sang Tak; Sung, Bong June; Lee, Duck Hyung; Bin Oh, Han; Yoon, Kyung Byung; Energy & Environmental Science 15 (2022) 4259–4288; doi:10.1039/D2EE01128J

data_1567503
_publ_section_title
;
 Insights into the directions to increase turnover frequency and turnover
 number during photochemical water oxidation with molecular Ru catalysts
;
_journal_issue                   10
_journal_name_full               'Energy &amp; Environmental Science'
_journal_page_first              4259
_journal_page_last               4288
_journal_paper_doi               10.1039/D2EE01128J
_journal_volume                  15
_journal_year                    2022
_chemical_formula_moiety         'C26 H22 N8 Ru, 2(Cl O4)'
_chemical_formula_sum            'C26 H22 Cl2 N8 O8 Ru'
_chemical_formula_weight         746.48
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-11 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1943(4)
_cell_length_b                   21.1329(9)
_cell_length_c                   16.5436(6)
_cell_measurement_reflns_used    8359
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      2.67
_cell_volume                     2864.8(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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'PHOTON 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13411
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.076
_diffrn_reflns_theta_min         2.462
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.130
_refine_diff_density_max         2.971
_refine_diff_density_min         -2.636
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2796
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1098P)^2^+19.0153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.2083
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2535
_reflns_number_total             2796
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ee01128j2.cif
_cod_data_source_block           RuPy
_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/rss-feeds/RSC/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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1567503--1567505.cif.
;
_cod_database_code               1567503
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.720
_shelx_estimated_absorpt_t_max   0.903
_shelx_res_checksum              37238