An anionic phosphenium complex as an ambident nucleophile.
Stadelmann, B.; Bender, J.; Förster, D; Frey, W.; Nieger, M.; Gudat, D.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 6023–6031; doi:10.1039/c5dt00008d

data_7033994
_publ_section_title
;
 An anionic phosphenium complex as an ambident nucleophile.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6023
_journal_page_last               6031
_journal_paper_doi               10.1039/c5dt00008d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C47 H51 Fe N2 O3 P Sn'
_chemical_formula_sum            'C47 H51 Fe N2 O3 P Sn'
_chemical_formula_weight         897.40
_chemical_melting_point_gt       623.15
_chemical_name_systematic
'{1,3-bis-(2,6-diisopropylphenyl)-1,3,2-diazaphospholenium}-triphenyl-stannyl-tricarbonyl ferrate(II)'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2014-11-03 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                92.606(3)
_cell_angle_beta                 103.175(3)
_cell_angle_gamma                116.117(2)
_cell_formula_units_Z            2
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_cell_length_b                   12.2340(6)
_cell_length_c                   17.8887(11)
_cell_measurement_reflns_used    6110
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.31
_cell_measurement_theta_min      6.37
_cell_volume                     2185.4(2)
_computing_cell_refinement       'Bruker ApexII Software Suite, 2008'
_computing_data_collection       'Bruker ApexII Software Suite, 2008'
_computing_data_reduction        'Bruker ApexII Software Suite, 2008'
_computing_molecular_graphics    'SHELXS, plus XP (Sheldrick, 1991)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker Kappa ApexII Duo'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.937
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39721
_diffrn_reflns_point_group_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.311
_diffrn_reflns_theta_min         2.573
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    7.870
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       blocks
_exptl_crystal_F_000             924
_exptl_crystal_recrystallization_method 'Vapour Deposition'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.825
_refine_diff_density_min         -1.314
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7394
_refine_ls_number_restraints     277
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0243P)^2^+5.1209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6119
_reflns_number_total             7394
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00008d2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '>350C' was changed to
'623.15' - it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7033990--7033994.cif.
;
_cod_database_code               7033994
_shelx_estimated_absorpt_t_min   0.385
_shelx_estimated_absorpt_t_max   0.650
_shelxl_version_number           2014-3
_shelx_res_checksum              75836
_shelx_hkl_checksum              88293