Aqueous Chemistry of Chlorocyclophosphazenes: Phosphates {PO2}, Phosphamides {P(O)NHR}, and the first Phosphites {PHO} and Pyrophosphates {(PO)2O} of These Heterocycles
Joanne Ledger; Ramamoorthy Boomishankar; Alexander Steiner; Inorganic Chemistry 49 (2010) 3896–3904; doi:10.1021/ic100076t

data_4315324
_publ_section_title
;
 Aqueous Chemistry of Chlorocyclophosphazenes: Phosphates {PO2},
 Phosphamides {P(O)NHR}, and the first Phosphites {PHO} and Pyrophosphates
 {(PO)2O} of These Heterocycles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3896
_journal_page_last               3904
_journal_paper_doi               10.1021/ic100076t
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C86 H132 N16 O20 P6'
_chemical_formula_weight         1895.90
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.877(2)
_cell_angle_beta                 80.423(2)
_cell_angle_gamma                89.878(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4182(10)
_cell_length_b                   20.1146(17)
_cell_length_c                   23.768(2)
_cell_measurement_temperature    100(2)
_cell_volume                     4899.5(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       \w
_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  0.0630
_diffrn_reflns_av_sigmaI/netI    0.1298
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20412
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2020
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1220
_refine_ls_number_reflns         12633
_refine_ls_number_restraints     173
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0127P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                7162
_reflns_number_total             12633
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100076t_si_002_7.cif
_cod_data_source_block           jrl32m
_cod_depositor_comments
;

2025-02-01
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum        'C43 H66 N8 O10 P3'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     947.95
_cod_database_code               4315324