Stereo-selectivity in a cyclotriphosphazene derivative bearing an exocyclic P-O moiety.
Eçik, Esra Tanrıverdi; Beşli, Serap; Ciftçi, Gönül Yenilmez; Davies, David B.; Kılıç, Adem; Yuksel, Fatma; Dalton transactions (Cambridge, England : 2003) 41 (2012) 6715–6725; doi:10.1039/c2dt30239j

data_7019130
_publ_section_title
;
 Stereo-selectivity in a cyclotriphosphazene derivative bearing an
 exocyclic P-O moiety.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6715
_journal_page_last               6725
_journal_paper_doi               10.1039/c2dt30239j
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C3 H7 Cl4 N4 O P3'
_chemical_formula_weight         349.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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           'APEX2 v2009.7-0'
_cell_angle_alpha                90
_cell_angle_beta                 116.224(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.2125(16)
_cell_length_b                   8.7839(7)
_cell_length_c                   16.9830(13)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    121.(2)
_cell_measurement_theta_max      28.3378
_cell_measurement_theta_min      2.3634
_cell_volume                     2571.1(4)
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      121.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19661
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.18
_diffrn_source                   ImuS
_exptl_absorpt_coefficient_mu    1.273
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0221
_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^)+(0.0323P)^2^+0.7557P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0626
_reflns_number_gt                4340
_reflns_number_total             4547
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30239j.txt
_cod_data_source_block           ETE1
_cod_database_code               7019130