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

data_7218497
_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         'C84 H116 N6 O16 P6 Sn4, 2(C H4 O)'
_chemical_formula_sum            'C86 H124 N6 O18 P6 Sn4'
_chemical_formula_weight         2190.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                90.000(5)
_cell_angle_beta                 110.835(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   18.805(5)
_cell_length_b                   12.506(5)
_cell_length_c                   21.511(5)
_cell_measurement_reflns_used    8327
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.32
_cell_volume                     4728(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0684
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31227
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.840
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         8327
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.992
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0702
_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^)+(0.0554P)^2^+41.1510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1789
_reflns_number_gt                5406
_reflns_number_total             8327
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra09371b2.cif
_cod_data_source_block           Complex3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7218497