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_4343263
_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         'C35 H63 N O P2 Ru'
_chemical_formula_sum            'C35 H63 N O P2 Ru'
_chemical_formula_weight         676.87
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                83.077(2)
_cell_angle_beta                 72.810(2)
_cell_angle_gamma                63.467(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4257(12)
_cell_length_b                   11.6638(12)
_cell_length_c                   15.9264(17)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.069
_cell_measurement_theta_min      2.352
_cell_volume                     1813.9(3)
_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      100
_diffrn_measured_fraction_theta_full 1.000
_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  0.0260
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40408
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.106
_diffrn_reflns_theta_min         1.952
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.7018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0393 before and 0.0364 after correction.
The Ratio of minimum to maximum transmission is 0.9408.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_description       Prism
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.439
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         10650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0279
_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^)+(0.0271P)^2^+1.8114P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0687
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9736
_reflns_number_total             10650
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00672_si_002.cif
_cod_data_source_block           mf1000
_cod_depositor_comments
'Adding full bibliography for 4343262--4343264.cif.'
_cod_database_code               4343263
_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:
 C7(H7), C10(H10), C12(H12), C16(H16), C32(H32)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C17(H17A,H17B), C34(H34A,H34B)
2.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C25(H25), C26(H26)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C35(H35A,H35B,H35C), C106(H10A,H10B,H10C),
 C105(H10D,H10E,H10F), C110(H11A,H11B,H11C), C107(H10G,H10H,H10I), C112(H11D,
 H11E,H11F), C117(H11G,H11H,H11I)
;
_olex2_submission_special_instructions 'No special instructions were received'