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_7037938
_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         'C22 H44 Cl2 N2 P2 Pt'
_chemical_formula_sum            'C22 H44 Cl2 N2 P2 Pt'
_chemical_formula_weight         664.52
_chemical_name_systematic
;
 ?
;
_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   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                90
_cell_angle_beta                 92.139(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.9057(7)
_cell_length_b                   7.2983(5)
_cell_length_c                   17.7434(13)
_cell_measurement_reflns_used    9005
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.08
_cell_measurement_theta_min      2.30
_cell_volume                     1281.86(16)
_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      99.99
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.958
_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  0.0365
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            46419
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         33.216
_diffrn_reflns_theta_min         2.297
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.819
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.4124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1194 before and 0.0514 after correction.
The Ratio of minimum to maximum transmission is 0.5524.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_description       plate
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         4.078
_refine_diff_density_min         -1.912
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         4710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0318P)^2^+6.1237P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0745
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4215
_reflns_number_total             4710
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04394h1.cif
_cod_data_source_block           lr302
_cod_depositor_comments
'Adding full bibliography for 7037938--7037946.cif.'
_cod_database_code               7037938
_shelxl_version_number           2013-3
_shelx_estimated_absorpt_t_max   0.594
_shelx_estimated_absorpt_t_min   0.128
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H2A(0.018) H2B(0.018) H3A(0.021) H3B(0.021) H4A(0.02) H4B(0.02)
 H5(0.016) H6A(0.021) H6B(0.021) H7A(0.02) H7B(0.02) H8A(0.018) H8B(0.018)
 H9(0.02) H10A(0.041) H10B(0.041) H10C(0.041) H11A(0.048) H11B(0.048)
 H11C(0.048)
 Fixed X: Pt1(0.5) H2A(0.2493) H2B(0.281) H3A(0.2386) H3B(0.3282) H4A(0.4229)
 H4B(0.45) H5(0.6491) H6A(0.6509) H6B(0.7322) H7A(0.6102) H7B(0.4752)
 H8A(0.5912) H8B(0.4447) H9(0.8149) H10A(0.9599) H10B(1.0289) H10C(0.9689)
 H11A(0.7169) H11B(0.877) H11C(0.8107)
 Fixed Y: Pt1(0.5) H2A(0.8545) H2B(0.7043) H3A(0.5408) H3B(0.6737) H4A(0.3908)
 H4B(0.409) H5(0.4619) H6A(0.6211) H6B(0.7319) H7A(0.9461) H7B(0.8265)
 H8A(1.0384) H8B(1.0641) H9(0.5827) H10A(0.9153) H10B(0.7348) H10C(0.7331)
 H11A(0.7264) H11B(0.7107) H11C(0.9024)
 Fixed Z: Pt1(0) H2A(0.1623) H2B(0.1002) H3A(0.2059) H3B(0.2589) H4A(0.1636)
 H4B(0.2524) H5(0.1855) H6A(0.3009) H6B(0.2397) H7A(0.3029) H7B(0.2959)
 H8A(0.1799) H8B(0.2127) H9(0.0478) H10A(0.0781) H10B(0.0458) H10C(0.1283)
 H11A(-0.0598) H11B(-0.0673) H11C(-0.0453)
;