Rearrangement and deoxygenation of 3,3-bis(2-pyridyl)oxaphosphirane complexes.
Klein, Melina; Schnakenburg, Gregor; Espinosa Ferao, Arturo; Streubel, Rainer; Dalton transactions (Cambridge, England : 2003) 45 (2016) 2085–2094; doi:10.1039/c5dt03404c

data_1540026
_publ_section_title
;
 Rearrangement and deoxygenation of 3,3-bis(2-pyridyl)oxaphosphirane
 complexes.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2085
_journal_page_last               2094
_journal_paper_doi               10.1039/c5dt03404c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C35 H23 N2 O6 P W'
_chemical_formula_sum            'C35 H23 N2 O6 P W'
_chemical_formula_weight         782.37
_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   geom
_atom_sites_solution_primary     heavy
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Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
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_audit_update_record
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2015-08-19 deposited with the CCDC.
2015-09-09 downloaded from the CCDC.
;
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_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
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_diffrn_detector_area_resol_mean 8
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'fine slicing \w and \f scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1177
_diffrn_reflns_av_unetI/netI     0.0959
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_diffrn_reflns_theta_min         2.054
_diffrn_source                   'sealed tube'
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_exptl_crystal_colour            'clear red'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0336P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                9551
_reflns_number_total             14790
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 1540026--1540028.cif.'
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C4'(H4'),
 C5'(H5'), C6'(H6'), C7'(H7'), C8'(H8'), C9'(H9'), C10'(H10'), C11'(H11'),
 C14'(H14'), C15'(H15'), C16'(H16'), C17'(H17'), C18'(H18'), C20'(H20'),
 C21'(H21'), C22'(H22'), C23'(H23'), C24'(H24'), C26'(H26'), C27'(H27'),
 C28'(H28'), C29'(H29'), C30'(H30')
;
_shelx_res_checksum              96814
_olex2_submission_special_instructions 'No special instructions were received'