E‒H Bond Activations and Hydrosilylation Catalysis with Iron and Cobalt Metalloboranes
Nesbit, Mark A.; Suess, Daniel L. M.; Peters, Jonas C.; Organometallics 34 (2015) 4741–; doi:10.1021/acs.organomet.5b00530

data_4087710
_publ_section_title
;
 E--H Bond Activations and Hydrosilylation Catalysis with Iron and Cobalt
 Metalloboranes
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              4741
_journal_paper_doi               10.1021/acs.organomet.5b00530
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C43 H50 B Fe N P2, C4 H10 O'
_chemical_formula_sum            'C47 H60 B Fe N O P2'
_chemical_formula_weight         783.56
_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'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2015-06-11
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 96.033(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1418(5)
_cell_length_b                   12.7713(6)
_cell_length_c                   30.2507(13)
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      45.11
_cell_measurement_theta_min      2.58
_cell_volume                     4280.7(3)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            131784
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         45.343
_diffrn_reflns_theta_min         1.891
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_type   &#x0091;none&#x0092;
_exptl_absorpt_process_details   &#x0091;none&#x0092;
_exptl_crystal_colour            &#x0091;purple&#x0092;
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       &#x0091;block&#x0092;
_exptl_crystal_F_000             1672
_refine_diff_density_max         1.840
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         35228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0787P)^2^+1.7167P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1599
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26962
_reflns_number_total             35228
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00530_si_002.cif
_cod_data_source_block           compound1c
_cod_database_code               4087710
_shelxl_version_number           2013-2
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H19(0.021) H18(0.022) H31(0.025) H17(0.021) H16(0.019) H13(0.023)
 H32(0.027) H35(0.026) H25A(0.037) H25B(0.037) H25C(0.037) H28(0.025)
 H20(0.027) H23(0.024) H4(0.027) H24A(0.044) H24B(0.044) H24C(0.044) H30(0.031)
 H8(0.041) H9(0.039) H34A(0.039) H34B(0.039) H34C(0.039) H5(0.035) H43(0.03)
 H12(0.032) H37A(0.039) H37B(0.039) H37C(0.039) H11(0.036) H29(0.031)
 H36A(0.044) H36B(0.044) H36C(0.044) H33A(0.053) H33B(0.053) H33C(0.053)
 H22A(0.045) H22B(0.045) H22C(0.045) H39(0.034) H6(0.038) H21A(0.056)
 H21B(0.056) H21C(0.056) H42(0.043) H40(0.048) H41(0.052) H10A(0.083)
 H10B(0.083) H10C(0.1) H10D(0.1) H10E(0.1) H10F(0.095) H10G(0.095) H10H(0.175)
 H10I(0.175) H10J(0.175)
 Fixed X: H19(0.9297) H18(1.0437) H31(0.4309) H17(0.9587) H16(0.763101)
 H13(0.7676) H32(0.2711) H35(0.437099) H25A(0.6871) H25B(0.611401) H25C(0.5861)
 H28(0.6049) H20(0.614901) H23(0.7739) H4(0.3301) H24A(0.8807) H24B(0.9173)
 H24C(0.828001) H30(0.4674) H8(0.282) H9(0.4484) H34A(0.1776) H34B(0.3042)
 H34C(0.2937) H5(0.171801) H43(0.4284) H12(0.7977) H37A(0.627801) H37B(0.6414)
 H37C(0.6714) H11(0.6534) H29(0.5563) H36A(0.4548) H36B(0.488999)
 H36C(0.357201) H33A(0.138101) H33B(0.248) H33C(0.240499) H22A(0.5722)
 H22B(0.499599) H22C(0.615701) H39(0.789499) H6(0.167201) H21A(0.758901)
 H21B(0.828501) H21C(0.820901) H42(0.4373) H40(0.7985) H41(0.622801)
 H10A(1.049) H10B(0.9172) H10C(0.905399) H10D(0.8736) H10E(1.004) H10F(1.0135)
 H10G(1.145201) H10H(1.1466) H10I(1.1731) H10J(1.0417)
 Fixed Y: H19(0.3895) H18(0.3361) H31(0.188701) H17(0.222) H16(0.161601)
 H13(0.4787) H32(0.3708) H35(0.3625) H25A(0.611901) H25B(0.5124) H25C(0.562)
 H28(-0.0327) H20(0.196) H23(0.5099) H4(0.2985) H24A(0.536399) H24B(0.4266)
 H24C(0.4297) H30(0.0125) H8(0.7452) H9(0.812901) H34A(0.206499) H34B(0.2148)
 H34C(0.1478) H5(0.406099) H43(0.0696) H12(0.655701) H37A(0.4337)
 H37B(0.318601) H37C(0.4189) H11(0.778999) H29(-0.097301) H36A(0.546499)
 H36B(0.5418) H36C(0.5075) H33A(0.303) H33B(0.246699) H33C(0.3718) H22A(0.2574)
 H22B(0.320201) H22C(0.371901) H39(0.0488) H6(0.5839) H21A(0.1665) H21B(0.2711)
 H21C(0.174399) H42(-0.060901) H40(-0.0825) H41(-0.137099) H10A(-0.222401)
 H10B(-0.170699) H10C(-0.340199) H10D(-0.2586) H10E(-0.3123) H10F(-0.0092)
 H10G(-0.060501) H10H(0.1127) H10I(0.0295) H10J(0.0804)
 Fixed Z: H19(0.9017) H18(0.8454) H31(0.7051) H17(0.789599) H16(0.7909)
 H13(0.8194) H32(0.8042) H35(0.7123) H25A(0.970399) H25B(0.9838) H25C(0.9351)
 H28(0.817201) H20(0.9538) H23(0.917) H4(0.907) H24A(0.986899) H24B(0.966599)
 H24C(1.0047) H30(0.6892) H8(0.8816) H9(0.853801) H34A(0.8142) H34B(0.8443)
 H34C(0.799399) H5(0.924399) H43(0.898301) H12(0.8057) H37A(0.7012) H37B(0.722)
 H37C(0.7529) H11(0.822201) H29(0.7455) H36A(0.7149) H36B(0.7676)
 H36C(0.746499) H33A(0.7456) H33B(0.725101) H33C(0.7261) H22A(1.0244)
 H22B(0.9843) H22C(1.0116) H39(0.8949) H6(0.908) H21A(1.0149) H21B(1.0035)
 H21C(0.9697) H42(0.952399) H40(0.9487) H41(0.9781) H10A(0.874599) H10B(0.8696)
 H10C(0.8977) H10D(0.934899) H10E(0.938399) H10F(0.8711) H10G(0.881001)
 H10H(0.9115) H10I(0.9509) H10J(0.9411)
;
_olex2_submission_special_instructions 'No special instructions were received'