Pyrazolylcyclotriphosphazene Containing Pendant Polymers: Synthesis, Characterization, and Phosphate Ester Hydrolysis Using a Cu(II)-Metalated Cross-Linked Polymeric Catalyst
Vadapalli Chandrasekhar; Arunachalampillai Athimoolam; S. G. Srivatsan; P. Shanmuga Sundaram; Sandeep Verma; Alexander Steiner; Stefano Zacchini; Raymond Butcher; Inorganic Chemistry 41 (2002) 5162–5173; doi:10.1021/ic011159v

data_4318540
_publ_section_title
;
 Pyrazolylcyclotriphosphazene Containing Pendant Polymers: Synthesis,
 Characterization, and Phosphate Ester Hydrolysis Using a Cu(II)-Metalated
 Cross-Linked Polymeric Catalyst
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5162
_journal_page_last               5173
_journal_paper_doi               10.1021/ic011159v
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'C39 H46 N13 O P3'
_chemical_formula_sum            'C39 H46 N13 O P3'
_chemical_formula_weight         805.80
_chemical_melting_point          172.0
_chemical_name_common            PPHVB
_chemical_name_systematic
;

   ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 99.352(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   18.882(5)
_cell_length_b                   11.813(5)
_cell_length_c                   19.491(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4290(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.855
_diffrn_measured_fraction_theta_max 0.855
_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  0.1509
_diffrn_reflns_av_sigmaI/netI    0.3421
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9585
_diffrn_reflns_theta_full        22.51
_diffrn_reflns_theta_max         22.51
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.186
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.813
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         4806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.813
_refine_ls_R_factor_all          0.2761
_refine_ls_R_factor_gt           0.0784
_refine_ls_shift/su_max          9.428
_refine_ls_shift/su_mean         0.693
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.2478
_reflns_number_gt                1246
_reflns_number_total             4806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011159v_2.cif
_cod_data_source_block           pphvb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4318540