Isolable N-heterocyclic carbene adducts of the elusive diiodophosphine.
Cicač-Hudi, M; Schlindwein, S. H.; Feil, C. M.; Nieger, M.; Gudat, D.; Chemical communications (Cambridge, England) 54 (2018) 7645–7648; doi:10.1039/c8cc03972k

data_7121871
_publ_section_title
;
 Isolable N-heterocyclic carbene adducts of the elusive diiodophosphine.
;
_journal_issue                   55
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7645
_journal_page_last               7648
_journal_paper_doi               10.1039/c8cc03972k
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C27 H37 I1 N2 P, I3'
_chemical_formula_sum            'C27 H37 I4 N2 P'
_chemical_formula_weight         928.15
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2018-05-11 deposited with the CCDC.
2018-06-11 downloaded from the CCDC.
;
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_cell_length_c                   16.8720(9)
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_cell_measurement_temperature    130(2)
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_cell_measurement_theta_min      2.104
_cell_volume                     3344.5(3)
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_computing_data_collection       'Bruker ApexII Software Suite, 2008'
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_computing_molecular_graphics    'SHELXS plus XP (Sheldrick, 1991)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_ambient_temperature      130(2)
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa ApexII Duo'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
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_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36150
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.538
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_exptl_absorpt_coefficient_mu    3.792
_exptl_absorpt_correction_T_max  0.6350
_exptl_absorpt_correction_T_min  0.3762
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'BLESSING 1995'
_exptl_crystal_colour            dark-red
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_exptl_crystal_description       prism
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_exptl_crystal_size_mid          0.310
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_refine_diff_density_min         -1.108
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_refine_ls_abs_structure_details
;
 Flack x determined using 4547 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         10127
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_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0292
_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^)+(0.0423P)^2^+9.5364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0771
_reflns_Friedel_coverage         0.980
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                9668
_reflns_number_total             10127
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc03972k2.cif
_cod_data_source_block           g453_mn
_cod_depositor_comments
'Adding full bibliography for 7121868--7121873.cif.'
_cod_database_code               7121871
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.344
_shelx_estimated_absorpt_t_max   0.579
_shelx_res_checksum              96514