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_7037942
_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_absolute_configuration unk
_chemical_formula_moiety
;
C17 H32 Cl3 N P2 Pt, C2 H4 Cl2, 0.5(C H2 Cl2) 
;
_chemical_formula_sum            'C19.5 H37 Cl6 N P2 Pt'
_chemical_formula_weight         755.23
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_Hall           'P 65'
_space_group_name_H-M_alt        'P 65'
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   16.7268(3)
_cell_length_b                   16.7268(3)
_cell_length_c                   17.0407(4)
_cell_measurement_reflns_used    9190
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.79
_cell_measurement_theta_min      2.77
_cell_volume                     4128.99(14)
_computing_cell_refinement       'Apex II (Bruker-AXS, 2007)'
_computing_data_collection       'Apex II (Bruker-AXS, 2007)'
_computing_data_reduction
;
 SAINT v7.34A (Bruker-AXS, 2007) & XPREP v2005/4 (Bruker-AXS, 2005) 
;
_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_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.366
_diffrn_detector_type            'Bruker-AXS SMART APEX'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      'frames, 0.3\% width'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_measurement_specimen_support
;
glass fibre 
;
_diffrn_radiation_collimation    '0.5 mm double pinhole'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71074
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            137345
_diffrn_reflns_theta_full        34.15
_diffrn_reflns_theta_max         34.15
_diffrn_reflns_theta_min         1.85
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           40
_diffrn_source_power             2
_diffrn_source_size              '0.4 x 8 mm fine focus'
_diffrn_source_target            Mo
_diffrn_source_type              'Bruker-AXS KFF Mo 2K 90\% Ceramic'
_diffrn_source_voltage           50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.806
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.5008
_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    1.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2226
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.384
_refine_diff_density_min         -1.762
_refine_diff_density_rms         0.327
_refine_ls_abs_structure_details 'Flack H D (1983), 3826 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.021(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         9590
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0483P)^2^+2.7056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                8562
_reflns_number_total             9590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04394h1.cif
_cod_data_source_block           jj200_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7037938--7037946.cif.
;
_cod_original_formula_sum        'C19.50 H37 Cl6 N P2 Pt'
_cod_database_code               7037942
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1N(0.026) H1(0.029) H2A(0.033) H2B(0.033) H3A(0.032) H3B(0.032)
 H4A(0.027) H4B(0.027) H5(0.024) H6A(0.031) H6B(0.031) H7A(0.04) H7B(0.04)
 H8A(0.04) H8B(0.04) H9(0.031) H10A(0.036) H10B(0.036) H11A(0.039) H11B(0.039)
 H12A(0.028) H12B(0.028) H13(0.023) H14A(0.03) H14B(0.03) H15A(0.034)
 H15B(0.034) H16A(0.034) H16B(0.034) H17A(0.048) H17B(0.048) H17C(0.048)
 H20A(0.027) H20B(0.027) H20C(0.027) H20D(0.027)
 Fixed X: H1N(-0.0338) H1(0.103) H2A(0.0016) H2B(0.0061) H3A(-0.1437) H3B(-
 0.145) H4A(-0.1528) H4B(-0.2294) H5(-0.153) H6A(-0.113) H6B(-0.2009) H7A(-
 0.1205) H7B(-0.0853) H8A(0.0544) H8B(0.0345) H9(0.1151) H10A(0.1928)
 H10B(0.2669) H11A(0.313) H11B(0.3087) H12A(0.2456) H12B(0.1842) H13(0.083)
 H14A(0.0898) H14B(0.1788) H15A(0.2174) H15B(0.2712) H16A(0.2234) H16B(0.1212)
 H17A(-0.0768) H17B(-0.1554) H17C(-0.0884) H18A(0.0099) H18B(0.0631)
 H19A(0.2029) H19B(0.1593) H20A(1.0378) H20B(1.0186) H20C(0.9419) H20D(1.0335)
 Fixed Y: H1N(0.4929) H1(0.7127) H2A(0.7423) H2B(0.6549) H3A(0.6166)
 H3B(0.6547) H4A(0.4854) H4B(0.4978) H5(0.4483) H6A(0.5515) H6B(0.5451)
 H7A(0.6916) H7B(0.6981) H8A(0.7218) H8B(0.7858) H9(0.6704) H10A(0.7038)
 H10B(0.7467) H11A(0.6401) H11B(0.6757) H12A(0.5096) H12B(0.5408) H13(0.4163)
 H14A(0.4116) H14B(0.4149) H15A(0.5122) H15B(0.5683) H16A(0.6568) H16B(0.5718)
 H17A(0.3455) H17B(0.3567) H17C(0.3333) H18A(0.2073) H18B(0.3159) H19A(0.3114)
 H19B(0.2895) H20A(0.0424) H20B(0.0584) H20C(0.0403) H20D(0.0527)
 Fixed Z: H1N(0.3388) H1(0.0945) H2A(0.017) H2B(-0.0145) H3A(-0.0247)
 H3B(0.0609) H4A(0.0237) H4B(0.069) H5(0.1569) H6A(0.2592) H6B(0.2169)
 H7A(0.1713) H7B(0.2594) H8A(0.2212) H8B(0.1645) H9(0.3026) H10A(0.1799)
 H10B(0.2489) H11A(0.2323) H11B(0.1462) H12A(0.1597) H12B(0.1115) H13(0.1865)
 H14A(0.3262) H14B(0.2885) H15A(0.3995) H15B(0.3228) H16A(0.3869) H16B(0.3974)
 H17A(0.2386) H17B(0.2822) H17C(0.3318) H18A(0.0523) H18B(0.0698) H19A(0.0802)
 H19B(-0.0061) H20A(0.3687) H20B(0.4603) H20C(0.2609) H20D(0.3088)
;