Conformational Flexibility in 2,2'-Dioxybiphenyl-chloro-cyclotetraphosphazenes and its Relevance to Polyphosphazene Analogues
Eric W. Ainscough; Andrew M. Brodie; Adrian B. Chaplin; Andreas Derwahl; John A. Harrison; Carl A. Otter; Inorganic Chemistry 46 (2007) 2575–2583; doi:10.1021/ic062141t

data_4307654
_publ_contact_author_address
;
 Chemistry-Institute of Fundamental Sciences, Massey University, Private Bag 11222, Palmerston North, New Zealand
;
_publ_contact_author_email       A.M.Brodie@massey.ac.nz
_publ_contact_author_name
;
 Eric w. Ainscough, Andrew M. Brodie, Adrian B. Chaplin,
 Andeas Derwhal, John A. Harrison and Carl A. Otter
;
_publ_section_title
;
Conformational Flexibility in
2,2'-Dioxybiphenyl-chloro-cyclotetraphosphazenes and its Relevance to
Polyphosphazene Analogues
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2575
_journal_page_last               2583
_journal_paper_doi               10.1021/ic062141t
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C12 H8 Cl2 N2 O2 P2'
_chemical_formula_sum            'C12 H8 Cl2 N2 O2 P2'
_chemical_formula_weight         345.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.9596(4)
_cell_length_b                   18.2750(4)
_cell_length_c                   7.5787(2)
_cell_measurement_temperature    150(2)
_cell_volume                     2902.92(11)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Area detector'
_diffrn_measurement_method       'phi and 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2652
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.959150
_exptl_absorpt_correction_T_min  0.898088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Acta Cryst., 1995, A51, 33'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         2652
_refine_ls_number_restraints     77
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0539P)^2^+4.5594P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1303
_reflns_number_gt                2370
_reflns_number_total             2652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062141tsi20061113_035514_1.cif
_cod_data_source_block           2abc
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4307654