Ru(O<sub>2</sub>CCF<sub>3</sub>)<sub>2</sub>(PPh<sub>3</sub>)<sub>2</sub> and ruthenium phosphine complexes bearing fluoroacetate ligands: synthesis, characterization and catalytic activity.
Hey, Daniela A.; Fischer, Pauline J.; Baratta, Walter; Kühn, Fritz E; Dalton transactions (Cambridge, England : 2003) 48 (2019) 4625–4635; doi:10.1039/c9dt00334g

data_7049358
_publ_section_title
;
 Ru(O<sub>2</sub>CCF<sub>3</sub>)<sub>2</sub>(PPh<sub>3</sub>)<sub>2</sub>
 and ruthenium phosphine complexes bearing fluoroacetate ligands:
 synthesis, characterization and catalytic activity.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4625
_journal_page_last               4635
_journal_paper_doi               10.1039/c9dt00334g
_journal_volume                  48
_journal_year                    2019
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C92 H84 F12 O8 P6 Ru2'
_chemical_formula_sum            'C92 H84 F12 O8 P6 Ru2'
_chemical_formula_weight         1933.55
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2019-03-06 deposited with the CCDC.    2019-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                95.630(2)
_cell_angle_beta                 101.051(2)
_cell_angle_gamma                114.300(2)
_cell_formula_units_Z            1
_cell_length_a                   10.8399(6)
_cell_length_b                   11.0183(6)
_cell_length_c                   21.0415(12)
_cell_measurement_reflns_used    9388
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.6653
_cell_measurement_theta_min      2.2227
_cell_volume                     2203.6(2)
_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  0.0387
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            61100
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.7101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             986
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.039
_platon_squeeze_details
;
The unit cell contains 2 disordered molecules of dichloro methane which were
treated as a diffuse contribution to the overall scattering without specific
atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         1.211
_refine_diff_density_min         -1.314
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         7762
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0060P)^2^+5.8589P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0685
_reflns_number_gt                7147
_reflns_number_total             7762
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c9dt00334g2.cif
_cod_data_source_block           complex6
_cod_depositor_comments
'Adding full bibliography for 7049354--7049361.cif.'
_cod_database_code               7049358
_shelx_res_checksum              79177
_shelx_fab_checksum              10193