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_7037943
_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         'C17 H31 Cl2 N P2 Pd'
_chemical_formula_sum            'C17 H31 Cl2 N P2 Pd'
_chemical_formula_weight         488.67
_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
_atom_sites_solution_secondary   difmap
_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                90.00
_cell_angle_beta                 112.2130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9640(3)
_cell_length_b                   12.5989(4)
_cell_length_c                   13.8207(4)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.27
_cell_volume                     1928.63(10)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19685
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.84
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.404
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         4437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0178
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0195P)^2^+1.4590P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0446
_refine_ls_wR_factor_ref         0.0458
_reflns_number_gt                4152
_reflns_number_total             4437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04394h1.cif
_cod_data_source_block           jj380_0m
_cod_depositor_comments
'Adding full bibliography for 7037938--7037946.cif.'
_cod_database_code               7037943
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1A1(0.032) H1A2(0.032) H1A3(0.032) H1B1(0.03) H1B2(0.03)
 H1B3(0.03) H2(0.018) H3A(0.022) H3B(0.022) H4A(0.026) H4B(0.026) H5A(0.023)
 H5B(0.023) H6(0.018) H7A(0.023) H7B(0.023) H8A(0.025) H8B(0.025) H9A(0.023)
 H9B(0.023) H10(0.017) H11A(0.022) H11B(0.022) H12A(0.025) H12B(0.025)
 H13A(0.019) H13B(0.019) H14(0.016) H15A(0.022) H15B(0.022) H16A(0.027)
 H16B(0.027) H17A(0.023) H17B(0.023)
 Fixed X: H1A1(0.9859) H1A2(0.8797) H1A3(0.8479) H1B1(0.8418) H1B2(0.9359)
 H1B3(0.9832) H2(0.7735) H3A(0.5675) H3B(0.6476) H4A(0.4573) H4B(0.4699)
 H5A(0.5992) H5B(0.4944) H6(0.6856) H7A(0.5386) H7B(0.6741) H8A(0.5032)
 H8B(0.5752) H9A(0.7471) H9B(0.6394) H10(1.1142) H11A(1.1944) H11B(1.3035)
 H12A(1.3257) H12B(1.3442) H13A(1.2317) H13B(1.1442) H14(1.036) H15A(1.0844)
 H15B(1.1969) H16A(1.3153) H16B(1.2459) H17A(1.2663) H17B(1.1341)
 Fixed Y: H1A1(0.6243) H1A2(0.6957) H1A3(0.5938) H1B1(0.5994) H1B2(0.5609)
 H1B3(0.6203) H2(0.648) H3A(0.6788) H3B(0.7837) H4A(0.7355) H4B(0.8378)
 H5A(0.9196) H5B(0.872) H6(0.8432) H7A(0.7078) H7B(0.6667) H8A(0.6088)
 H8B(0.5315) H9A(0.541) H9B(0.5209) H10(0.6812) H11A(0.8461) H11B(0.7686)
 H12A(0.9469) H12B(0.8561) H13A(0.9837) H13B(0.9965) H14(0.915) H15A(0.7548)
 H15B(0.8322) H16A(0.7391) H16B(0.6499) H17A(0.6155) H17B(0.5988)
 Fixed Z: H1A1(-0.069) H1A2(-0.1476) H1A3(-0.0938) H1B1(-0.0982) H1B2(0.0131)
 H1B3(-0.0665) H2(0.1528) H3A(0.1295) H3B(0.1583) H4A(-0.0343) H4B(0.037) H5A(-
 0.0254) H5B(-0.1262) H6(-0.1358) H7A(-0.2156) H7B(-0.1812) H8A(-0.0933) H8B(-
 0.1407) H9A(0.0067) H9B(0.046) H10(0.2196) H11A(0.2867) H11B(0.296)
 H12A(0.2413) H12B(0.1682) H13A(0.0572) H13B(0.1195) H14(-0.0396) H15A(-0.0956)
 H15B(-0.0734) H16A(0.0675) H16B(-0.0152) H17A(0.1633) H17B(0.0769)
;