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_4343313
_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            'C28 H38 N4 O4 P2 S2'
_chemical_formula_weight         620.68
_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
_cell_angle_alpha                89.777(3)
_cell_angle_beta                 71.683(3)
_cell_angle_gamma                89.002(3)
_cell_formula_units_Z            2
_cell_length_a                   9.2567(9)
_cell_length_b                   12.8700(11)
_cell_length_c                   14.0384(13)
_cell_measurement_reflns_used    6911
_cell_measurement_temperature    103.(2)
_cell_measurement_theta_max      25.2802
_cell_measurement_theta_min      2.1978
_cell_volume                     1587.5(3)
_computing_cell_refinement       'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      103.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27320
_diffrn_reflns_theta_full        25.45
_diffrn_reflns_theta_max         25.45
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.325
_refine_diff_density_min         -0.715
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0885
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0643P)^2^+16.2066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2403
_refine_ls_wR_factor_ref         0.2470
_reflns_number_gt                4887
_reflns_number_total             5806
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00735_si_004.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 4343313--4343318.cif.'
_cod_database_code               4343313
_shelx_res_checksum              78734
_shelx_hkl_checksum              91065