Investigation of nucleophilic substitution pathway for the reactions of 1,4-benzodioxan-6-amine with chlorocyclophosphazenes
Hanife Ibisoglu; Serap Besli; Fatma Yuksel; Ilker Un; Adem Kilic; Inorganica Chimica Acta  (2014) 216–226; doi:10.1016/j.ica.2013.09.030

data_1543564
_publ_section_title
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 Investigation of nucleophilic substitution pathway for the reactions of
 1,4-benzodioxan-6-amine with chlorocyclophosphazenes
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_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              216
_journal_page_last               226
_journal_paper_doi               10.1016/j.ica.2013.09.030
_journal_volume                  409B
_journal_year                    2014
_chemical_formula_sum            'C16 H16 Cl4 N5 O4 P3'
_chemical_formula_weight         577.05
_chemical_name_common            BAP_SH_4_2
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                72.7190(10)
_cell_angle_beta                 77.6860(10)
_cell_angle_gamma                72.7640(10)
_cell_formula_units_Z            4
_cell_length_a                   11.5910(2)
_cell_length_b                   12.3401(2)
_cell_length_c                   17.8520(4)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    120.(2)
_cell_measurement_theta_max      28.3172
_cell_measurement_theta_min      2.3495
_cell_volume                     2306.62(8)
_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      120.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31641
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.21
_diffrn_source                   ImuS
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         8126
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0330
_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^)+(0.0395P)^2^+2.7621P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                7233
_reflns_number_total             8126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-216-226-2.cif
_cod_data_source_block           II
_cod_depositor_comments
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The following automatic conversions were performed:

'_journal_paper_doi' value 'doi:10.1016/j.ica.2013.09.030' was
changed to '10.1016/j.ica.2013.09.030'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
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_cod_database_code               1543564