Homodimetallic iron(II) hydrazones: syntheses, spectroscopic, electrochemical, and theoretical investigations. X-Ray crystal structure of both syn- and anti- rotamers of [(η5-Cp)Fe(η6-C6H5)‒NHNC(Me)‒(η5-C5H4) Fe(η5-Cp)]+PF6−
Carolina Manzur; Mauricio Fuentealba; Lorena Millán; Francisco Gajardo; David Carrillo; Jose A. Mata; Sourisak Sinbandhit; Paul Hamon; Jean-René Hamon; Samia Kahlal; Jean-Yves Saillard; New J. Chem. 26 (2002) 213–221; doi:10.1039/b107631k

data_7050700
_publ_section_title
;
 Homodimetallic iron(II) hydrazones: syntheses, spectroscopic,
 electrochemical, and theoretical investigations. X-Ray crystal
 structure of both syn- and anti- rotamers of
 [(\h5-Cp)Fe(\h6-C6H5)--NHNC(Me)--(\h5-C5H4) Fe(\h5-Cp)]+PF6&#x2212;
;
_journal_issue                   2
_journal_name_full               'New J. Chem.'
_journal_page_first              213
_journal_page_last               221
_journal_paper_doi               10.1039/b107631k
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C23 H23 F6 Fe2 N2 P'
_chemical_formula_weight         584.10
_chemical_name_systematic
;
[(n5-Cp)Fe(n6-C6H5)-NHN==C(Me)-(n5-C5H4)Fe(n5-Cp)]+PF6-
;
_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_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                 95.679(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.819(2)
_cell_length_b                   16.500(4)
_cell_length_c                   19.295(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4694.7(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0722
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7385
_diffrn_reflns_theta_full        19.79
_diffrn_reflns_theta_max         19.79
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_T_max  1.955177
_exptl_absorpt_correction_T_min  1.414594
_exptl_absorpt_correction_type   'Bruker Sadabs'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         4049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.257
_refine_ls_shift/su_mean         0.047
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.0687P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                2562
_reflns_number_total             4049
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b107631k.txt
_cod_data_source_block           Compund_9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4694.7(14)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7050700