Perfluoroalkyl-Substituted Triazapentadienes and Their Metal Complexes
A. R. Siedle; Robert J. Webb; Fred E. Behr; Richard A. Newmark; David A. Weil; Kristin Erickson; Roberta Naujok; Myles Brostrom; Mark Mueller; Shih-Hung Chou; Victor G. Young; Inorganic Chemistry 42 (2003) 932–934; doi:10.1021/ic020550t

data_4313120
_publ_section_title
;
 Perfluoroalkyl-Substituted Triazapentadienes and Their Metal Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              932
_journal_page_last               934
_journal_paper_doi               10.1021/ic020550t
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C40 H20 Co F28 N6'
_chemical_formula_weight         1175.55
_chemical_name_common            01268A
_chemical_name_systematic
;
  ?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.939(3)
_cell_angle_beta                 102.498(4)
_cell_angle_gamma                106.230(3)
_cell_formula_units_Z            2
_cell_length_a                   11.706(2)
_cell_length_b                   12.112(2)
_cell_length_c                   17.756(4)
_cell_measurement_temperature    173(2)
_cell_volume                     2248.7(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16701
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red-Orange
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1162
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     728
_refine_ls_number_reflns         7911
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0585P)^2^+2.2580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1233
_reflns_number_gt                5997
_reflns_number_total             7911
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020550t.cif
_cod_data_source_block           01268a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multiscan'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2248.7(8)
_cod_database_code               4313120