Theoretical and electrochemical studies on organometallic symmetrical Schiff base complexes of Zn(ii), Cu(ii), Ni(ii) and Co(ii)
Fuentealba, Mauricio; Garland, María Teresa; Carrillo, David; Manzur, Carolina; Hamon, Jean-René; Saillard, Jean-Yves; Dalton Transactions  (2008) 77–; doi:10.1039/b711467b

data_7003081
_publ_section_title
;
 Theoretical and electrochemical studies on organometallic symmetrical
 Schiff base complexes of Zn(ii), Cu(ii), Ni(ii) and Co(ii)
;
_journal_issue                   1
_journal_name_full               'Dalton Transactions'
_journal_page_first              77
_journal_paper_doi               10.1039/b711467b
_journal_year                    2008
_chemical_formula_sum            'C30 H30 Fe2 N2 Ni O2'
_chemical_formula_weight         620.97
_chemical_name_common
ethylenediimine-bis(1-ferrocenyl-1,3-butanedionate)nickel(ii)
_chemical_name_systematic
;
ethylenediimine-bis(1-ferrocenyl-1,3-butanedionate)nickel(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 125.882(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.668(3)
_cell_length_b                   7.5346(7)
_cell_length_c                   23.5074(19)
_cell_measurement_reflns_used    738
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      1.37
_cell_volume                     5262.1(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1656
_diffrn_reflns_av_sigmaI/netI    0.2277
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21196
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    1.827
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Sheldrick, Bruker, 2000)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Polyhedron
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.2261
_refine_ls_R_factor_gt           0.0989
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0638P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1699
_refine_ls_wR_factor_ref         0.2322
_reflns_number_gt                2531
_reflns_number_total             5906
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711467b.txt
_cod_data_source_block           aimfcaab1
_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_sg_symbol_H-M      C2/c
_cod_database_code               7003081