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_4312895
_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            'C26 H28 N5 O2 P'
_chemical_formula_weight         473.50
_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                90.00
_cell_angle_beta                 94.610(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.078(5)
_cell_length_b                   8.7013(18)
_cell_length_c                   12.860(3)
_cell_measurement_reflns_used    37
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      2.78
_cell_volume                     2462.5(10)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2\q/\w scans'
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4552
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.52
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.85
_exptl_crystal_size_min          0.80
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.0033(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.094
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0788P)^2^+1.0502P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1601
_reflns_number_gt                2829
_reflns_number_total             4335
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025940u-2_s2_3.cif
_cod_data_source_block           compd5
_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               4312895