Ruthenium Complexes Stabilized by Bidentate Enamido-Phosphine Ligands: Aspects of Cooperative H2 Activation.
Wambach, Truman C.; Fryzuk, Michael D.; Inorganic chemistry 54 (2015) 5888–5896; doi:10.1021/acs.inorgchem.5b00672

data_4343264
_publ_section_title
;
 Ruthenium Complexes Stabilized by Bidentate Enamido-Phosphine Ligands:
 Aspects of Cooperative H2 Activation.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5888
_journal_page_last               5896
_journal_paper_doi               10.1021/acs.inorgchem.5b00672
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C33 H61 N O P2 Ru'
_chemical_formula_sum            'C33 H61 N O P2 Ru'
_chemical_formula_weight         650.83
_chemical_name_systematic
;
 ?
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-05-11
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.028(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.5581(8)
_cell_length_b                   9.7070(4)
_cell_length_c                   33.0071(12)
_cell_measurement_reflns_used    4547
_cell_measurement_temperature    90.15
_cell_measurement_theta_max      27.794
_cell_measurement_theta_min      2.301
_cell_volume                     6907.2(5)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.15
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_laue_measured_fraction_full 0.989
_diffrn_reflns_laue_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.887
_diffrn_reflns_theta_min         1.554
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         16128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0566
_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^)+(0.0288P)^2^+36.6433P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1359
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12175
_reflns_number_total             16128
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00672_si_002.cif
_cod_data_source_block           twin4
_cod_depositor_comments
'Adding full bibliography for 4343262--4343264.cif.'
_cod_database_code               4343264
_shelxl_version_number           2012-9
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C6(H6), C2(H2), C22(H22), C18(H18), C25(H25), C31(H31), C28(H28),
 C43(H43), C40(H40), C35(H35), C55(H55), C52(H52), C58(H58), C61(H61), C64(H64)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C36(H36A,H36B), C37(H37A,H37B),
 C38(H38A,H38B)
2.c Me refined with riding coordinates:
 C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C),
 C23(H23A,H23B,H23C), C21(H21A,H21B,H21C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C32(H32A,H32B,H32C), C30(H30A,
 H30B,H30C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C44(H44A,H44B,H44C),
 C42(H42A,H42B,H42C), C41(H41A,H41B,H41C), C39(H39A,H39B,H39C), C56(H56A,H56B,
 H56C), C54(H54A,H54B,H54C), C53(H53A,H53B,H53C), C51(H51A,H51B,H51C), C57(H57A,
 H57B,H57C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C),
 C65(H65A,H65B,H65C), C63(H63A,H63B,H63C)
2.d Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C47(H47), C48(H48), C49(H49)
;
_olex2_submission_original_sample_id '[NP]RuH2(CO)(PPri3)'
_olex2_submission_special_instructions 'No special instructions were received'