Vitamin B1-based thiazol-2-ylidene-Ru(II) complexes: recyclable transfer hydrogenation catalysts in water.
Kılınçarslan, Rafet; Tuncer, Hayriye; Özdemir, Namık; Çetinkaya, Bekir; Dalton transactions (Cambridge, England : 2003) 53 (2024) 9192–9197; doi:10.1039/d4dt00445k

data_7716037
_publ_section_title
;
 Vitamin B1-based thiazol-2-ylidene-Ru(II) complexes: recyclable transfer
 hydrogenation catalysts in water.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9192
_journal_page_last               9197
_journal_paper_doi               10.1039/d4dt00445k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C22 H30 Cl N4 O Ru S, Cl'
_chemical_formula_sum            'C22 H30 Cl2 N4 O Ru S'
_chemical_formula_weight         570.53
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_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-12-22 deposited with the CCDC.	2024-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_c                   16.781(5)
_cell_measurement_reflns_used    2813
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      1.55
_cell_volume                     4958(2)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
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'OLEX2 (Dolomanov et al., 2009) and PLATON (Spek, 2009)'
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296(2)
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_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_collimation    '0.8 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
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_diffrn_reflns_number            35515
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         26.339
_diffrn_reflns_theta_min         1.685
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
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_exptl_absorpt_correction_T_min  0.6551
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_exptl_absorpt_process_details   'X-RED32 (Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       prism
_exptl_crystal_F_000             2336
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5015
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_refine_ls_R_factor_all          0.0718
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_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^)+(0.0288P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0664
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3229
_reflns_number_total             5015
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           hk-223
_cod_depositor_comments
'Adding full bibliography for 7716037--7716038.cif.'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7716037
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.520
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_shelx_res_checksum              96118