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_7049355
_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         'C78 H68 Cl F3 O7 P4 Ru2, 2(C H2 Cl2)'
_chemical_formula_sum            'C80 H72 Cl5 F3 O7 P4 Ru2'
_chemical_formula_weight         1705.65
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2019-01-22 deposited with the CCDC.    2019-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.978(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.584(3)
_cell_length_b                   39.646(9)
_cell_length_c                   14.247(3)
_cell_measurement_reflns_used    9587
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.3737
_cell_measurement_theta_min      2.3021
_cell_volume                     7532(3)
_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                 ' CCD '
_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  ' Apex II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Triumph monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0967
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            76154
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3472
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.103
_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         1.444
_refine_diff_density_min         -1.629
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     965
_refine_ls_number_reflns         13286
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0569P)^2^+10.9186P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                9354
_reflns_number_total             13286
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c9dt00334g2.cif
_cod_data_source_block           complex4
_cod_depositor_comments
'Adding full bibliography for 7049354--7049361.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7049355
_shelx_res_checksum              82082
_platon_squeeze_void_probe_radius 1.20
_shelx_fab_checksum              48085