Synthesis and Hydrolytic Studies on the Air-Stable [(4-CN-PhO)(E)P(μ-N(t)Bu)]2 (E = O, S, and Se) Cyclodiphosphazanes.
Shi, Yan X.; Liang, Rong Z.; Martin, Katherine A.; Weston, Nicholas; Gonzalez-Calera, Silvia; Ganguly, Rakesh; Li, Yongxin; Lu, Yunpeng; Ribeiro, António J M; Ramos, Maria J.; Fernandes, Pedro A.; García, Felipe; Inorganic chemistry 54 (2015) 6423–6432; doi:10.1021/acs.inorgchem.5b00735

data_4343314
_publ_section_title
;
 Synthesis and Hydrolytic Studies on the Air-Stable
 [(4-CN-PhO)(E)P(\m-N(t)Bu)]2 (E = O, S, and Se) Cyclodiphosphazanes.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6423
_journal_page_last               6432
_journal_paper_doi               10.1021/acs.inorgchem.5b00735
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C22 H26.67 N4 O2.33 P2 Se2'
_chemical_formula_weight         604.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   28.9540(10)
_cell_length_b                   28.9540(10)
_cell_length_c                   8.8123(4)
_cell_measurement_temperature    180(2)
_cell_volume                     6397.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13262
_diffrn_reflns_theta_full        24.95
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         3.72
_exptl_absorpt_coefficient_mu    2.738
_exptl_absorpt_correction_T_max  0.8314
_exptl_absorpt_correction_T_min  0.5144
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2730
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.210
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         2483
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0932P)^2^+46.4840P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1967
_refine_ls_wR_factor_ref         0.2086
_reflns_number_gt                1775
_reflns_number_total             2483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00735_si_001.cif
_cod_data_source_block           1003
_cod_depositor_comments
'Adding full bibliography for 4343313--4343318.cif.'
_cod_original_sg_symbol_H-M      r-3
_cod_database_code               4343314