Stable N-Phosphorylated 1,2,4-Triazol-5-ylidenes: Novel Ligands for Metal Complexes
Marchenko, Anatoliy P.; Koidan, Heorgiy N.; Zarudnitskii, Evgeniy V.; Hurieva, Anastasiya N.; Kirilchuk, Andrey A.; Yurchenko, Aleksandr A.; Biffis, Andrea; Kostyuk, Aleksandr N.; Organometallics 31 (2012) 8257–; doi:10.1021/om300872g

data_4079597
_publ_section_title
;
 Stable N-Phosphorylated 1,2,4-Triazol-5-ylidenes: Novel Ligands for Metal
 Complexes
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              8257
_journal_paper_doi               10.1021/om300872g
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C44 H65 Ag2 F6 N9 O6 P2 S2'
_chemical_formula_weight         1271.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.3630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.6688(8)
_cell_length_b                   11.2177(3)
_cell_length_c                   22.7250(11)
_cell_measurement_temperature    173(2)
_cell_volume                     5496.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16245
_diffrn_reflns_theta_full        27.03
_diffrn_reflns_theta_max         27.03
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_T_max  0.8669
_exptl_absorpt_correction_T_min  0.7044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.294
_refine_diff_density_min         -1.255
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.29(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         7600
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0291P)^2^+31.3741P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                6539
_reflns_number_total             7600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300872g_si_001.cif
_cod_data_source_block           koyd6n
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4079597