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_7037939
_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         'C26 H44 Cr N2 O4 P2'
_chemical_formula_sum            'C26 H44 Cr N2 O4 P2'
_chemical_formula_weight         562.57
_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   constr
_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                69.2670(10)
_cell_angle_beta                 89.1370(10)
_cell_angle_gamma                71.6010(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5739(2)
_cell_length_b                   12.2783(2)
_cell_length_c                   13.2759(2)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.561
_cell_measurement_theta_min      2.6455
_cell_volume                     1376.68(4)
_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      173(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker-AXS Kappa'
_diffrn_measurement_method       '\w & \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            56825
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.572
_diffrn_reflns_theta_min         3.164
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.566
_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-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0918 before and 0.0806 after correction.
The Ratio of minimum to maximum transmission is 0.6707.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         8447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0282
_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^)+(0.0384P)^2^+0.5326P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0777
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7506
_reflns_number_total             8447
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04394h1.cif
_cod_data_source_block           jj142
_cod_depositor_comments
'Adding full bibliography for 7037938--7037946.cif.'
_cod_database_code               7037939
_shelxl_version_number           2013-3
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1A(0.018) H2A(0.022) H2B(0.022) H3A(0.023) H3B(0.023) H4A(0.02)
 H4B(0.02) H5(0.018) H6A(0.022) H6B(0.022) H7A(0.023) H7B(0.023) H8A(0.021)
 H8B(0.021) H9(0.021) H10A(0.033) H10B(0.033) H10C(0.033) H11A(0.042)
 H11B(0.042) H11C(0.042) H12(0.018) H13A(0.024) H13B(0.024) H14A(0.029)
 H14B(0.029) H15A(0.024) H15B(0.024) H16(0.019) H17A(0.023) H17B(0.023)
 H18A(0.027) H18B(0.027) H19A(0.022) H19B(0.022) H20(0.021) H21A(0.036)
 H21B(0.036) H21C(0.036) H22A(0.042) H22B(0.042) H22C(0.042)
 Fixed X: H1A(0.9396) H2A(0.7808) H2B(0.6966) H3A(0.5444) H3B(0.6731)
 H4A(0.5481) H4B(0.5745) H5(0.7259) H6A(0.823) H6B(0.9497) H7A(1.0253)
 H7B(0.8712) H8A(1.0889) H8B(1.0299) H9(1.0387) H10A(1.145) H10B(1.2643)
 H10C(1.2617) H11A(1.2386) H11B(1.2496) H11C(1.1151) H12(0.6254) H13A(0.5228)
 H13B(0.4005) H14A(0.4698) H14B(0.3149) H15A(0.2702) H15B(0.3289) H16(0.4328)
 H17A(0.6749) H17B(0.5854) H18A(0.6747) H18B(0.8124) H19A(0.8073) H19B(0.7791)
 H20(0.3265) H21A(0.1398) H21B(0.1216) H21C(0.2642) H22A(0.2024) H22B(0.091)
 H22C(0.0921)
 Fixed Y: H1A(0.3465) H2A(0.233) H2B(0.3744) H3A(0.2946) H3B(0.184)
 H4A(0.4198) H4B(0.2931) H5(0.3973) H6A(0.1828) H6B(0.2403) H7A(0.0683)
 H7B(0.1013) H8A(0.2121) H8B(0.137) H9(0.5773) H10A(0.4191) H10B(0.4748)
 H10C(0.348) H11A(0.4337) H11B(0.5558) H11C(0.5602) H12(0.9712) H13A(1.153)
 H13B(1.1081) H14A(1.1074) H14B(1.1701) H15A(0.9879) H15B(0.9916) H16(0.7951)
 H17A(0.7503) H17B(0.855) H18A(0.9941) H18B(0.8737) H19A(0.8569) H19B(0.9972)
 H20(0.7289) H21A(0.9444) H21B(0.8146) H21C(0.8377) H22A(0.8006) H22B(0.7808)
 H22C(0.9143)
 Fixed Z: H1A(0.4337) H2A(0.5126) H2B(0.4557) H3A(0.4056) H3B(0.396)
 H4A(0.2366) H4B(0.2243) H5(0.1206) H6A(0.1758) H6B(0.1619) H7A(0.3154)
 H7B(0.3596) H8A(0.3587) H8B(0.4615) H9(0.2001) H10A(0.3669) H10B(0.3088)
 H10C(0.3082) H11A(0.1003) H11B(0.1069) H11C(0.0379) H12(0.0965) H13A(0.1323)
 H13B(0.1002) H14A(0.3055) H14B(0.2368) H15A(0.285) H15B(0.3927) H16(0.3881)
 H17A(0.4413) H17B(0.4813) H18A(0.3678) H18B(0.4041) H19A(0.2409) H19B(0.2143)
 H20(0.1646) H21A(0.0016) H21B(0.0308) H21C(-0.0185) H22A(0.2936) H22B(0.222)
 H22C(0.2015)
;