Aminophobanes: hydrolytic stability, tautomerism and application in Cr-catalysed ethene oligomerisation.
Haddow, Mairi F.; Jaltai, Judit; Hanton, Martin; Pringle, Paul G.; Rush, Laura E.; Sparkes, Hazel A.; Woodall, Christopher H.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 2294–2307; doi:10.1039/c5dt04394h

data_7037945
_publ_section_title
;
 Aminophobanes: hydrolytic stability, tautomerism and application in
 Cr-catalysed ethene oligomerisation.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2294
_journal_page_last               2307
_journal_paper_doi               10.1039/c5dt04394h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C25 H27 Cr N O4 P2'
_chemical_formula_sum            'C25 H27 Cr N O4 P2'
_chemical_formula_weight         519.41
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2013-12-09
_audit_creation_method
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
;
_audit_update_record
;
2015-10-26 deposited with the CCDC.
2016-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.502(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5207(3)
_cell_length_b                   13.1975(5)
_cell_length_c                   16.7912(6)
_cell_measurement_reflns_used    23710
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      2.91
_cell_measurement_theta_min      27.48
_cell_volume                     2447.85(14)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean '4096x4096pixels / 62x62mm'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
;
Bruker-Nonius APEX II CCD camera on \k-goniostat 
;
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1046
_diffrn_reflns_av_unetI/netI     0.1035
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25383
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.533
_diffrn_reflns_theta_min         2.951
_diffrn_source                   'Bruker-Nonius FR591 rotating anode'
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.855715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1546
_refine_ls_R_factor_gt           0.0979
_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^)+22.4578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1670
_refine_ls_wR_factor_ref         0.1940
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3732
_reflns_number_total             5589
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04394h1.cif
_cod_data_source_block           jj68
_cod_depositor_comments
'Adding full bibliography for 7037938--7037946.cif.'
_cod_database_code               7037945
_shelxl_version_number           2013-3
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H2(0.04) H3(0.056) H4(0.039) H5(0.037) H6(0.028) H8(0.03)
 H9(0.034) H10(0.035) H11(0.03) H12(0.029) H13A(0.042) H13B(0.042) H13C(0.042)
 H14A(0.041) H14B(0.041) H15A(0.035) H15B(0.035) H16(0.034) H17(0.025)
 H18A(0.052) H18B(0.052) H19A(0.04) H19B(0.04) H20A(0.051) H20B(0.051)
 H25A(0.047) H25B(0.047)
 Fixed X: H2(0.7526) H3(0.618) H4(0.4114) H5(0.3415) H6(0.4765) H8(0.7395)
 H9(0.637) H10(0.4927) H11(0.4586) H12(0.5625) H13A(0.8537) H13B(0.8921)
 H13C(0.7555) H14A(1.2694) H14B(1.1935) H15A(1.0595) H15B(1.1856) H16(1.0292)
 H17(1.0428) H18A(1.1386) H18B(1.2284) H19A(1.2443) H19B(1.1518) H20A(1.3034)
 H20B(1.3107) H25A(1.1787) H25B(1.0551)
 Fixed Y: H2(0.1066) H3(0.016) H4(0.0295) H5(0.143) H6(0.2414) H8(0.4659)
 H9(0.6092) H10(0.5984) H11(0.4461) H12(0.3036) H13A(0.2698) H13B(0.3785)
 H13C(0.3464) H14A(0.3093) H14B(0.3572) H15A(0.4267) H15B(0.4481) H16(0.1068)
 H17(0.4001) H18A(0.0906) H18B(0.0827) H19A(0.3569) H19B(0.2833) H20A(0.1821)
 H20B(0.2367) H25A(0.1758) H25B(0.2323)
 Fixed Z: H2(-0.0294) H3(-0.1301) H4(-0.1487) H5(-0.0688) H6(0.0304)
 H8(0.0454) H9(0.0649) H10(0.136) H11(0.1934) H12(0.1746) H13A(-0.0676) H13B(-
 0.0321) H13C(-0.0563) H14A(0.08) H14B(-0.0038) H15A(0.0542) H15B(0.1175)
 H16(0.0598) H17(0.1865) H18A(0.1983) H18B(0.1441) H19A(0.2585) H19B(0.2806)
 H20A(0.267) H20B(0.1859) H25A(0.0042) H25B(-0.0283)
;