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_7037940
_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         'C30 H60 Cl2 N2 P2 Pt'
_chemical_formula_sum            'C30 H60 Cl2 N2 P2 Pt'
_chemical_formula_weight         776.72
_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             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                109.190(10)
_cell_angle_beta                 107.174(9)
_cell_angle_gamma                93.167(15)
_cell_formula_units_Z            1
_cell_length_a                   9.448(4)
_cell_length_b                   9.493(5)
_cell_length_c                   10.788(5)
_cell_measurement_temperature    100.0
_cell_volume                     860.5(7)
_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      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36290
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.166
_diffrn_reflns_theta_min         2.119
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.346
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0782 before and 0.0285 after correction.
The Ratio of minimum to maximum transmission is 0.6777.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.337
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         6208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0167
_refine_ls_R_factor_gt           0.0167
_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^)+(0.0239P)^2^+0.6220P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0426
_refine_ls_wR_factor_ref         0.0426
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6208
_reflns_number_total             6208
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04394h1.cif
_cod_data_source_block           lr305
_cod_depositor_comments
'Adding full bibliography for 7037938--7037946.cif.'
_cod_database_code               7037940
_shelxl_version_number           2013-3
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1(0.03) H2A(0.059) H2B(0.059) H3A(0.086) H3B(0.086) H4A(0.082)
 H4B(0.082) H5A(0.066) H5B(0.066) H6A(0.053) H6B(0.053) H7(0.028) H8A(0.043)
 H8B(0.043) H9A(0.061) H9B(0.061) H10A(0.076) H10B(0.076) H11A(0.06) H11B(0.06)
 H12A(0.05) H12B(0.05) H13(0.028) H14A(0.124) H14B(0.124) H14C(0.124)
 H15A(0.08) H15B(0.08) H15C(0.08)
 Fixed X: H1(0.6289) H2A(0.7861) H2B(0.7248) H3A(0.8967) H3B(0.9893)
 H4A(1.0713) H4B(1.0096) H5A(0.9101) H5B(0.8468) H6A(0.7411) H6B(0.6479)
 H7(0.4872) H8A(0.2765) H8B(0.1823) H9A(0.2915) H9B(0.1181) H10A(0.1261)
 H10B(0.1855) H11A(0.4348) H11B(0.3423) H12A(0.4968) H12B(0.3229) H13(0.3855)
 H14A(0.4685) H14B(0.3302) H14C(0.3061) H15A(0.0961) H15B(0.1426) H15C(0.1319)
 Pt1(0.5)
 Fixed Y: H1(0.6225) H2A(0.928) H2B(0.8284) H3A(0.6614) H3B(0.83) H4A(0.6923)
 H4B(0.839) H5A(0.6339) H5B(0.537) H6A(0.8035) H6B(0.6353) H7(0.9212)
 H8A(0.9914) H8B(0.8251) H9A(1.0362) H9B(0.9824) H10A(0.7355) H10B(0.853)
 H11A(0.8339) H11B(0.6677) H12A(0.6713) H12B(0.6205) H13(0.4781) H14A(0.4207)
 H14B(0.2915) H14C(0.4226) H15A(0.4551) H15B(0.3394) H15C(0.5092) Pt1(1)
 Fixed Z: H1(0.2272) H2A(0.3482) H2B(0.1851) H3A(0.2163) H3B(0.2834)
 H4A(0.4323) H4B(0.5077) H5A(0.5469) H5B(0.3833) H6A(0.5193) H6B(0.4544)
 H7(0.1491) H8A(0.2114) H8B(0.1177) H9A(0.0127) H9B(-0.0132) H10A(-0.1557)
 H10B(-0.2144) H11A(-0.1099) H11B(-0.2062) H12A(0.0151) H12B(-0.01) H13(0.1347)
 H14A(0.3347) H14B(0.2257) H14C(0.3522) H15A(0.1654) H15B(0.044) H15C(0.0505)
 Pt1(0.5)
;