Crystal structures of three hexakis(fluoroaryloxy)cyclotriphosphazenes
Yennawar, Hemant P.; Hess, Andrew R.; Allcock, Harry R.; Acta Crystallographica Section E 75 (2019) 1525–1530; doi:10.1107/S2056989019012933

data_2243122
_publ_section_title
;
 Crystal structures of three hexakis(fluoroaryloxy)cyclotriphosphazenes
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1525
_journal_page_last               1530
_journal_paper_doi               10.1107/S2056989019012933
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C42 H24 F18 N3 O6 P3'
_chemical_formula_moiety         'C42 H24 F18 N3 O6 P3'
_chemical_formula_sum            'C42 H24 F18 N3 O6 P3'
_chemical_formula_weight         1101.55
_chemical_name_systematic
;
Hexakis[4-(trifluoromethyl)phenoxy]cyclotriphosphazene
;
_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
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                65.253(2)
_cell_angle_beta                 68.874(2)
_cell_angle_gamma                71.715(2)
_cell_formula_units_Z            2
_cell_length_a                   13.4906(11)
_cell_length_b                   13.6573(11)
_cell_length_c                   14.9377(13)
_cell_measurement_reflns_used    4888
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.820
_cell_measurement_theta_min      2.551
_cell_volume                     2288.0(3)
_computing_cell_refinement
;
SAINT (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT (Bruker, 2001)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21657
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.67
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           32.0
_diffrn_source_power             1.6
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_correction_T_min  0.727146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubical
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     817
_refine_ls_number_reflns         11015
_refine_ls_number_restraints     462
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0616
_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^)+(0.1123P)^2^+0.1708P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1670
_refine_ls_wR_factor_ref         0.1949
_reflns_number_gt                6744
_reflns_number_total             11015
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            hb7853sup1.cif
_cod_data_source_block           2
_cod_database_code               2243122
_cod_database_fobs_code          2243122