{Tris[4-(2-pyridyl)-3-aza-3-butenyl]amine}iron(II) Bis(hexafluorophosphate), [Fe(py~3~tren)](PF~6~)~2~
Boubekeur, K.; Deroche, A.; Lambert, F.; Morgenstern-Badarau, I.; Acta Crystallographica Section C 51 (1995) 2244–2246; doi:10.1107/S010827019500597X

data_2004165
_publ_section_title
;
 {Tris[4-(2-pyridyl)-3-aza-3-butenyl]amine}iron(II)
 Bis(hexafluorophosphate), [Fe(py~3~tren)](PF~6~)~2~
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2244
_journal_page_last               2246
_journal_paper_doi               10.1107/S010827019500597X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C24 H27 Fe N7 , 2P F6'
_chemical_formula_sum            'C24 H27 F12 Fe N7 P2'
_chemical_formula_weight         759.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 108.55(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.806(2)
_cell_length_b                   10.677(2)
_cell_length_c                   19.669(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      8.3
_cell_volume                     2947.8(11)
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SDP-Plus (Frenz, 1985)'
_computing_structure_solution    'MULTAN11/82 (Main et al., 1982)'
_diffrn_measurement_device       'Enraf-Noniuc CAD-4F'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.009
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6292
_diffrn_reflns_theta_max         27
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   'empirical via \y scans'
_exptl_crystal_colour            'black red'
_exptl_crystal_density_diffrn    1.71
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.854
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     416
_refine_ls_number_reflns         2802
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.0016F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.061
_reflns_number_observed          2802
_reflns_number_total             5963
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            na1171.cif
_cod_data_source_block           na1171a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.0016F~o~^2^]' 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^(F~o~) + 0.0016F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2947.8(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004165