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_4088185
_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 H39 Cl O2 P2 Ru'
_chemical_formula_weight         570.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 115.165(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9825(6)
_cell_length_b                   36.013(3)
_cell_length_c                   9.7324(6)
_cell_measurement_reflns_used    5945
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.32
_cell_measurement_theta_min      2.38
_cell_volume                     2532.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25918
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.872
_diffrn_reflns_theta_min         1.131
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       prism
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.475
_refine_diff_density_min         -1.460
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         7946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0293P)^2^+3.3362P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0952
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6655
_reflns_number_total             7946
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00912_si_003.cif
_cod_data_source_block           mo_dm14331_0m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4088185
_shelx_estimated_absorpt_t_min   0.780
_shelx_estimated_absorpt_t_max   0.895
_shelxl_version_number           2014-3
_shelx_res_checksum              63014
_shelx_hkl_checksum              82835