[Ru(NꓥNꓥN)2-Ce]-based Framework for Photocatalytic Sulfide Oxidation and Hydrogen Production
Yu, Yong-Hui; Huang, Sheng-Li; Yang, Guo-Yu; CrystEngComm  (2022) –; doi:10.1039/D2CE00397J

data_7244768
_publ_section_title
;
 [Ru(N&#xA4E5;N&#xA4E5;N)2-Ce]-based Framework for Photocatalytic Sulfide
 Oxidation and Hydrogen Production
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00397J
_journal_year                    2022
_chemical_formula_sum            'C44 H28 Ce N10 O16 Ru'
_chemical_formula_weight         1193.95
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-19 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                107.623(6)
_cell_angle_beta                 105.164(6)
_cell_angle_gamma                95.164(6)
_cell_formula_units_Z            2
_cell_length_a                   12.978(2)
_cell_length_b                   14.050(3)
_cell_length_c                   16.307(3)
_cell_measurement_reflns_used    5425
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.86
_cell_measurement_theta_min      2.39
_cell_volume                     2688.5(9)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.1021
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36544
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.157
_diffrn_reflns_theta_min         1.801
_exptl_absorpt_coefficient_mu    1.189
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_refine_diff_density_max         4.570
_refine_diff_density_min         -4.215
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         15335
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1253P)^2^+1.1020P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2057
_refine_ls_wR_factor_ref         0.2311
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_reflns_number_gt                9567
_reflns_number_total             15335
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00397j2.cif
_cod_data_source_block           yyh_sq
_cod_original_cell_volume        2688.6(8)
_cod_database_code               7244768
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              65967
_shelx_fab_checksum              63745