Cyclophosphazene-Organostannoxane Hybrid Motifs in Polymeric and Molecular Systems
Chandrasekhar, Vadapalli; Kundu, Subrata; Mohapatra, Chandrajeet; RSC Adv.  (2014) –; doi:10.1039/C4RA09371B

data_7218496
_publ_section_title
;
 Cyclophosphazene-Organostannoxane Hybrid Motifs in Polymeric and
 Molecular Systems
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA09371B
_journal_year                    2014
_chemical_formula_moiety         'C64 H64 N9 O20 P3 Sn2'
_chemical_formula_sum            'C64 H64 N9 O20 P3 Sn2'
_chemical_formula_weight         1609.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                82.037(5)
_cell_angle_beta                 79.189(5)
_cell_angle_gamma                68.015(5)
_cell_formula_units_Z            2
_cell_length_a                   11.378(5)
_cell_length_b                   14.319(5)
_cell_length_c                   23.323(5)
_cell_measurement_reflns_used    7095
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      2.27
_cell_volume                     3451(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            18859
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.206
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     887
_refine_ls_number_reflns         12631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0944P)^2^+3.8186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1544
_reflns_number_gt                10520
_reflns_number_total             12631
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra09371b2.cif
_cod_data_source_block           Complex2
_cod_database_code               7218496