Reactions of the Perfluoroalkyltriazapentadiene Ph2N3C2(C3F7)2H with Acids, Bases, and Water
A. R. Siedle; Robert J. Webb; Myles Brostrom; Shih-Hung Chou; David A. Weil; Richard A. Newmark; Fred E. Behr; Victor G. Young; Inorganic Chemistry 42 (2003) 2596–2601; doi:10.1021/ic020716q

data_4313471
_publ_section_title
;
 Reactions of the Perfluoroalkyltriazapentadiene Ph2N3C2(C3F7)2H with
 Acids, Bases, and Water
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2596
_journal_page_last               2601
_journal_paper_doi               10.1021/ic020716q
_journal_volume                  42
_journal_year                    2003
_chemical_compound_source        'Dr A. Siedle, 3M'
_chemical_formula_sum            'C36 H46 F14 N4'
_chemical_formula_weight         800.77
_chemical_name_common            99025
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.000(1)
_cell_angle_beta                 90.000(1)
_cell_angle_gamma                90.000(1)
_cell_formula_units_Z            4
_cell_length_a                   16.8541(6)
_cell_length_b                   14.2085(6)
_cell_length_c                   17.0180(6)
_cell_measurement_reflns_used    6846
_cell_measurement_temperature    173(2)
_cell_volume                     4075.3(3)
_computing_cell_refinement       'SMART, Siemens'
_computing_data_collection       'SMART, Siemens'
_computing_data_reduction        'SAINT, Siemens'
_computing_molecular_graphics    'SHELXTL, Siemens'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'SMART CCD System, Siemens'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_sigmaI/netI    0.0931
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21184
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.634671
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       plate
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.26(76)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.050
_refine_ls_goodness_of_fit_obs   1.192
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         7077
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.050
_refine_ls_restrained_S_obs      1.192
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_obs          0.0662
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0225P)^2^+1.9977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1135
_refine_ls_wR_factor_obs         0.0951
_reflns_number_observed          4084
_reflns_number_total             7077
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic020716q.cif
_cod_data_source_block           99025
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0225P)^2^+1.9977P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0225P)^2^+1.9977P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4313471