Synthesis and reactivity of NHC-coordinated phosphinidene oxide.
Dhara, Debabrata; Pal, Pradeep Kumar; Dolai, Ramapada; Chrysochos, Nicolas; Rawat, Hemant; Elvers, Benedict J.; Krummenacher, Ivo; Braunschweig, Holger; Schulzke, Carola; Chandrasekhar, Vadapalli; Priyakumar, U. Deva; Jana, Anukul; Chemical communications (Cambridge, England) 57 (2021) 9546–9549; doi:10.1039/d1cc04421d

data_7128892
_publ_section_title
;
 Synthesis and reactivity of NHC-coordinated phosphinidene oxide.
;
_journal_issue                   75
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9546
_journal_page_last               9549
_journal_paper_doi               10.1039/d1cc04421d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         '2(C31 H38 N2 O2 P), 2(F6 Sb), C H2 Cl2'
_chemical_formula_sum            'C63 H78 Cl2 F12 N4 O4 P2 Sb2'
_chemical_formula_weight         1559.63
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2021-08-04 deposited with the CCDC.	2021-08-18 downloaded from the CCDC.
;
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_cell_measurement_temperature    293(2)
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_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
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_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
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_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_point_group_measured_fraction_full 0.993
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       block
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.133
_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         12154
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_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0886
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1301P)^2^+5.0292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2396
_refine_ls_wR_factor_ref         0.2498
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9862
_reflns_number_total             12154
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc04421d2.cif
_cod_data_source_block           AJ1028
_cod_depositor_comments
'Adding full bibliography for 7128887--7128892.cif.'
_cod_database_code               7128892
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.785
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_shelx_hkl_checksum              98964