Ruthenium(ii) complexes of hemilabile pincer ligands: synthesis and catalysing the transfer hydrogenation of ketones.
Nair, Ashwin G.; McBurney, Roy T.; Walker, D. Barney; Page, Michael J.; Gatus, Mark R. D.; Bhadbhade, Mohan; Messerle, Barbara A.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 14335–14342; doi:10.1039/c6dt02459a

data_7040260
_publ_section_title
;
 Ruthenium(ii) complexes of hemilabile pincer ligands: synthesis and
 catalysing the transfer hydrogenation of ketones.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14335
_journal_page_last               14342
_journal_paper_doi               10.1039/c6dt02459a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C11 H12 N6 Ru0.5, C24 H20 B'
_chemical_formula_sum            'C35 H32 B N6 Ru0.5'
_chemical_formula_weight         598.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-02-27
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-05-20 deposited with the CCDC.
2016-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.611(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6717(8)
_cell_length_b                   15.4965(13)
_cell_length_c                   19.8638(18)
_cell_measurement_reflns_used    1484
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18.146
_cell_measurement_theta_min      2.437
_cell_volume                     2976.0(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.06
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1109
_diffrn_reflns_av_unetI/netI     0.1470
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20709
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         2.483
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.318
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0830 before and 0.0645 after correction.
The Ratio of minimum to maximum transmission is 0.8530.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_description       plate
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.047
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5648
_refine_ls_number_restraints     122
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0498P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1332
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3092
_reflns_number_total             5648
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02459a2.cif
_cod_data_source_block           Compound_3
_cod_depositor_comments
'Adding full bibliography for 7040259--7040264.cif.'
_cod_original_formula_sum        'C35 H32 B N6 Ru0.50'
_cod_database_code               7040260
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H15(0.044) H2C(0.043) H42(0.04) H3C(0.043) H1A(0.039) H2B(0.047)
 H2A(0.043) H2D(0.043) H1C(0.045) H3B(0.05) H23(0.05) H43(0.048) H16(0.039)
 H3A(0.044) H1B(0.045) H1D(0.045) H22(0.04) H44(0.051) H12(0.043) H36(0.05)
 H46(0.046) H45(0.053) H35(0.062) H14(0.05) H32(0.048) H26(0.067) H13(0.05)
 H2AA(0.043) H33(0.061) H34(0.067) H24(0.071) H25(0.087)
 Fixed X: Ru01(0) H15(-0.2059) H2C(0.3324) H42(0.3077) H3C(0.2347) H1A(0.3065)
 H2B(0.1563) H2A(0.0253) H2D(-0.085) H1C(0.212) H3B(0.1114) H23(0.0742)
 H43(0.2669) H16(-0.087) H3A(0.3897) H1B(0.0315) H1D(0.1553) H22(0.1675)
 H44(0.0567) H12(0.1826) H36(0.3452) H46(-0.0707) H45(-0.1123) H35(0.5793) H14(-
 0.1264) H32(0.3291) H26(-0.0399) H13(0.0707) H2AA(0.4903) H33(0.5607)
 H34(0.6871) H24(-0.0764) H25(-0.1343)
 Fixed Y: Ru01(0) H15(0.2328) H2C(0.0145) H42(0.1842) H3C(-0.0729) H1A(-
 0.0979) H2B(0.2887) H2A(0.227) H2D(0.1541) H1C(0.157) H3B(0.319) H23(-0.1123)
 H43(0.2425) H16(0.142) H3A(0.0671) H1B(0.0823) H1D(0.1477) H22(0.0255)
 H44(0.309) H12(0.3331) H36(0.0612) H46(0.2572) H45(0.3167) H35(0.0386)
 H14(0.3727) H32(0.231) H26(0.0779) H13(0.4209) H2AA(-0.0532) H33(0.2056)
 H34(0.1108) H24(-0.1556) H25(-0.06)
 Fixed Z: Ru01(1) H15(0.1854) H2C(0.8009) H42(0.4657) H3C(0.8926) H1A(1.0199)
 H2B(1.099) H2A(0.8764) H2D(0.895) H1C(0.8036) H3B(0.9788) H23(0.2595)
 H43(0.5698) H16(0.26) H3A(1.17) H1B(1.1509) H1D(1.1699) H22(0.2638)
 H44(0.5914) H12(0.302) H36(0.4031) H46(0.4011) H45(0.5049) H35(0.3855)
 H14(0.1666) H32(0.2504) H26(0.4309) H13(0.2245) H2AA(1.1026) H33(0.2299)
 H34(0.2985) H24(0.3425) H25(0.4274)
;
_shelx_res_checksum              47753
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'