; Chemistry of Materials  (2004) –; doi:10.1021/cm0492989

data_4000450
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0492989
_journal_year                    2004
_chemical_formula_sum            'C20 H16 F6 N3 P'
_chemical_formula_weight         443.33
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                88.871(17)
_cell_angle_beta                 74.119(16)
_cell_angle_gamma                68.934(16)
_cell_formula_units_Z            2
_cell_length_a                   7.8976(11)
_cell_length_b                   10.8659(16)
_cell_length_c                   12.1852(17)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      25.95
_cell_measurement_theta_min      2.5
_cell_volume                     934.9(2)
_diffrn_ambient_temperature      160(2)
_diffrn_measurement_device       'Stoe IPDS'
_diffrn_measurement_method       \f
_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  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8926
_diffrn_reflns_theta_max         26.12
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  5
_diffrn_standards_number         200
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_correction_T_min  0.429
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prism frag '
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         3398
_refine_ls_number_restraints     213
_refine_ls_restrained_S_all      2.804
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0538P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                2355
_reflns_number_total             3398
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               4000450