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_2243123
_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          'C48 H18 F36 N3 O6 P3'
_chemical_formula_moiety         'C48 H18 F36 N3 O6 P3'
_chemical_formula_sum            'C48 H18 F36 N3 O6 P3'
_chemical_formula_weight         1509.56
_chemical_name_systematic
;
Hexakis[3,5-bis(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
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                97.276(6)
_cell_angle_beta                 93.155(6)
_cell_angle_gamma                91.615(6)
_cell_formula_units_Z            2
_cell_length_a                   8.9782(14)
_cell_length_b                   13.947(2)
_cell_length_c                   23.205(4)
_cell_measurement_reflns_used    4291
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.026
_cell_measurement_theta_min      2.273
_cell_volume                     2876.1(8)
_computing_cell_refinement
;
SAINT (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
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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
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SHELXL (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.958
_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  0.0459
_diffrn_reflns_av_unetI/netI     0.0912
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28557
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.666
_diffrn_reflns_theta_min         1.772
_diffrn_source_current           5.0
_diffrn_source_power             0.1
_diffrn_source_voltage           20.0
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_correction_T_min  0.629300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1201
_refine_ls_number_reflns         14187
_refine_ls_number_restraints     813
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1531
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0608P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1601
_reflns_number_gt                6133
_reflns_number_total             14187
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7853sup1.cif
_cod_data_source_block           3
_cod_original_cell_volume        2876.2(8)
_cod_database_code               2243123
_cod_database_fobs_code          2243123
_shelx_hkl_checksum              70683
_shelx_res_checksum              51843