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_1543565
_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            'C32 H32 Cl2 N7 O8 P3'
_chemical_formula_weight         806.46
_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
_cell_angle_alpha                82.0330(10)
_cell_angle_beta                 75.7680(10)
_cell_angle_gamma                74.4820(10)
_cell_formula_units_Z            4
_cell_length_a                   13.6874(3)
_cell_length_b                   15.0469(4)
_cell_length_c                   19.1249(5)
_cell_measurement_reflns_used    229
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22.7474
_cell_measurement_theta_min      1.5808
_cell_volume                     3667.56(16)
_computing_cell_refinement       'APEX2 v2010.11-3 (Bruker AXS)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            53724
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.368
_exptl_absorpt_correction_T_max  0.9740
_exptl_absorpt_correction_T_min  0.9486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         12901
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+2.8762P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                10113
_reflns_number_total             12901
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-216-226-3.cif
_cod_data_source_block           12gyte57_bapsh18_4_0m-sr
_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               1543565