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_2243121
_publ_section_title
;
 Crystal structures of three hexakis(fluoroaryloxy)cyclotriphosphazenes
;
_journal_coeditor_code           HB7853
_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          'C36 F30 N3 O6 P3'
_chemical_formula_moiety         'C36 F30 N3 O6 P3'
_chemical_formula_sum            'C36 F30 N3 O6 P3'
_chemical_formula_weight         1233.30
_chemical_name_systematic
;
Hexakis(pentafluorophenoxy)cyclotriphosphazene
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 109.612(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1111(17)
_cell_length_b                   44.054(9)
_cell_length_c                   12.259(2)
_cell_measurement_reflns_used    4693
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.825
_cell_measurement_theta_min      2.666
_cell_volume                     4126.3(14)
_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 1.000
_diffrn_measured_fraction_theta_max 0.993
_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  0.0477
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35241
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.297
_diffrn_reflns_theta_min         1.823
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.334
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_correction_T_min  0.735831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         10189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0615P)^2^+1.7223P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1528
_reflns_number_gt                6392
_reflns_number_total             10189
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7853sup1.cif
_cod_data_source_block           1
_cod_database_code               2243121
_cod_database_fobs_code          2243121
_shelx_hkl_checksum              99272
_shelx_res_checksum              99119