A Series of Polymorphs of Hexakis(4-fluorophenoxy)cyclotriphosphazene
Wahl, Helene; Haynes, Delia A.; le Roex, Tanya; Crystal Growth & Design 12 (2012) 4031–; doi:10.1021/cg300503p

data_4506484
_publ_section_title
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 A Series of Polymorphs of Hexakis(4-fluorophenoxy)cyclotriphosphazene
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_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4031
_journal_paper_doi               10.1021/cg300503p
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C36 H24 F6 N3 O6 P3'
_chemical_formula_sum            'C36 H24 F6 N3 O6 P3'
_chemical_formula_weight         801.49
_chemical_name_common            Hexakis(4-fluorophenoxy)cyclotriphosphazene
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.595(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.870(2)
_cell_length_b                   8.0774(9)
_cell_length_c                   21.794(2)
_cell_measurement_reflns_used    7761
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.163
_cell_measurement_theta_min      2.322
_cell_volume                     3555.4(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22095
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_T_max  0.9618
_exptl_absorpt_correction_T_min  0.8882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'symmetry-related measurements'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8454
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0846P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1661
_reflns_number_gt                4481
_reflns_number_total             8454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300503p_si_002.cif
_cod_data_source_block           AlphaRT.CIF
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_original_cell_volume        3555.4(7)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4506484