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_4312848
_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            'C54 H55 B Cl2 F4 O3 P5 Ru'
_chemical_formula_weight         1165.61
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 91.358(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.21610(10)
_cell_length_b                   24.6584(3)
_cell_length_c                   22.0474(2)
_cell_measurement_temperature    298(2)
_cell_volume                     5552.46(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0688
_diffrn_reflns_av_sigmaI/netI    0.0893
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22575
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.577
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2388
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         7926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0686P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1450
_reflns_number_gt                5200
_reflns_number_total             7926
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020082n_1.cif
_cod_data_source_block           trans-[(dppm)2Ru(H)(P(OMe)3][BF4]
_cod_original_cell_volume        5552.45(10)
_cod_database_code               4312848