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_7716038
_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         'C27 H31 Cl N7 O Ru S, F6 P'
_chemical_formula_sum            'C27 H31 Cl F6 N7 O P Ru S'
_chemical_formula_weight         783.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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
;
2023-12-21 deposited with the CCDC.	2024-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.410(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4006(15)
_cell_length_b                   18.081(2)
_cell_length_c                   15.713(2)
_cell_measurement_reflns_used    705
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.65
_cell_measurement_theta_min      2.61
_cell_volume                     3204.2(7)
_computing_cell_refinement       'SAINT(Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'SAINT(Bruker, 2013)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
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'OLEX2 (Dolomanov et al., 2009) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_min         1.806
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.090
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_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.620
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         5683
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0377P)^2^+15.1392P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1334
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4878
_reflns_number_total             5683
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00445k2.cif
_cod_data_source_block           namik21
_cod_depositor_comments
'Adding full bibliography for 7716037--7716038.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7716038
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.935
_shelx_estimated_absorpt_t_max   0.970
_shelx_res_checksum              32144