Synthesis of Pincer Hydrido Ruthenium Olefin Complexes for Catalytic Alkane Dehydrogenation
Zhang, Yuxuan; Fang, Huaquan; Yao, Wubing; Leng, Xuebing; Huang, Zheng; Organometallics 35 (2016) 181–; doi:10.1021/acs.organomet.5b00912

data_4088182
_publ_section_title
;
 Synthesis of Pincer Hydrido Ruthenium Olefin Complexes for Catalytic
 Alkane Dehydrogenation
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              181
_journal_paper_doi               10.1021/acs.organomet.5b00912
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C25 H40 O2 P2 Ru'
_chemical_formula_weight         535.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                85.368(6)
_cell_angle_beta                 72.180(5)
_cell_angle_gamma                63.267(5)
_cell_formula_units_Z            2
_cell_length_a                   10.288(3)
_cell_length_b                   10.829(3)
_cell_length_c                   13.322(4)
_cell_measurement_temperature    296(2)
_cell_volume                     1259.1(6)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.979
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12781
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.677
_diffrn_reflns_theta_min         1.609
_exptl_absorpt_coefficient_mu    0.768
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.0043(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         7646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+0.1318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0705
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6468
_reflns_number_total             7646
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00912_si_004.cif
_cod_data_source_block           mo_dm14408_0m
_cod_original_cell_volume        1259.1(7)
_cod_database_code               4088182
_shelx_estimated_absorpt_t_min   0.831
_shelx_estimated_absorpt_t_max   0.893
_shelxl_version_number           2014-3
_shelx_res_checksum              94809
_shelx_hkl_checksum              99197