Pendant Cyclodicarbaphosphazatriene-Containing Monomers and Polymers: Synthesis, Crystal Structures and Polymerization Behavior of [NC(NMe2)]2[NP(O-C6H4-p-C6H4-p-CHCH2)(X)], X = Cl, OCH2CF3, OC6H5, OC6H4-m-CH3, OC6H4-p-Br
Vadapalli Chandrasekhar; Arunachalampillai Athimoolam; Narreddula Dastagiri Reddy; Selvarajan Nagendran; Alexander Steiner; Stefano Zacchini; Raymond Butcher; Inorganic Chemistry 42 (2003) 51–59; doi:10.1021/ic025940u

data_4312893
_publ_section_title
;
 Pendant Cyclodicarbaphosphazatriene-Containing Monomers and Polymers:
 Synthesis, Crystal Structures and Polymerization Behavior of
 [NC(NMe2)]2[NP(O-C6H4-p-C6H4-p-CHCH2)(X)], X = Cl, OCH2CF3, OC6H5,
 OC6H4-m-CH3, OC6H4-p-Br
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              51
_journal_page_last               59
_journal_paper_doi               10.1021/ic025940u
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C20 H23 Cl N5 O P'
_chemical_formula_weight         415.85
_chemical_name_systematic
;
 ?
;
_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                95.973(5)
_cell_angle_beta                 93.560(5)
_cell_angle_gamma                109.297(5)
_cell_formula_units_Z            2
_cell_length_a                   6.724(5)
_cell_length_b                   8.610(5)
_cell_length_c                   19.502(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1054.2(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0096
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4159
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             436
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         3682
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          1.308
_refine_ls_shift/su_mean         0.187
_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          0.1394
_refine_ls_wR_factor_ref         0.1651
_reflns_number_gt                1966
_reflns_number_total             3682
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025940u-2_s2_1.cif
_cod_data_source_block           compd3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               4312893