Trans → Cis Isomerization of trans-[(dppm)2Ru(H)(L)][BF4] (L = P(OR)3) Complexes: Preparation of cis-[(dppm)2Ru(η2-H2)(L)][BF4]2
Nisha Mathew; Balaji R. Jagirdar; Anupama Ranganathan; Inorganic Chemistry 42 (2003) 187–197; doi:10.1021/ic020082n

data_4312849
_publ_section_title
;
 Trans \\rightarrow Cis Isomerization of trans-[(dppm)2Ru(H)(L)][BF4] (L =
 P(OR)3) Complexes: Preparation of cis-[(dppm)2Ru(\h2-H2)(L)][BF4]2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              187
_journal_page_last               197
_journal_paper_doi               10.1021/ic020082n
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C53 H53 B F4 O3 P5 Ru'
_chemical_formula_weight         1080.68
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.75
_cell_angle_beta                 76.1020(10)
_cell_angle_gamma                77.1270(10)
_cell_formula_units_Z            2
_cell_length_a                   9.77640(10)
_cell_length_b                   15.0833(2)
_cell_length_c                   20.72300(10)
_cell_measurement_temperature    130(2)
_cell_volume                     2831.26(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0906
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12080
_diffrn_reflns_theta_full        23.35
_diffrn_reflns_theta_max         23.35
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    0.469
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1110
_refine_diff_density_max         1.688
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         8077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1254P)^2^+3.5646P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2032
_refine_ls_wR_factor_ref         0.2269
_reflns_number_gt                5867
_reflns_number_total             8077
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020082n_2.cif
_cod_data_source_block           cis-[(dppm)2Ru(H)(P(OMe)3][BF4](2a)
_cod_original_cell_volume        2831.23(5)
_cod_database_code               4312849