Synthesis and characterization of dicoumarol substituted cyclotriphosphazenes
Gonul Yenilmez Ciftci; Esra Tanriverdi Ecik; Mustafa Bulut; Fatma Yuksel; Adem Kilic; Mahmut Durmus; Inorganica Chimica Acta 398 (2013) 106–112; doi:

data_1516817
_publ_section_title
;
 Synthesis and characterization of dicoumarol substituted
 cyclotriphosphazenes
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              106
_journal_page_last               112
_journal_volume                  398
_journal_year                    2013
_chemical_formula_sum            'C38 H20 Cl2 N3 O12 P3'
_chemical_formula_weight         874.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 103.739(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3683(4)
_cell_length_b                   16.4258(5)
_cell_length_c                   15.8683(5)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    110.(2)
_cell_measurement_theta_max      28.3373
_cell_measurement_theta_min      2.5157
_cell_volume                     3637.93(19)
_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      110.(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  multilayer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27155
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.72
_diffrn_source                   ImuS
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.452
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0420P)^2^+5.0896P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                5545
_reflns_number_total             6415
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-398-106-112-2.cif
_cod_data_source_block           II
_cod_database_code               1516817