Bis[1,1'-N,N'-(2-picolyl)aminomethyl]ferrocene as a redox sensor for transition metal ions.
Cui, Xiuling; Carapuça, Helena M; Delgado, Rita; Drew, Michael G. B.; Felix, Vitor; Dalton transactions (Cambridge, England : 2003)  (2004) 1743–1751; doi:10.1039/b401451k

data_7014110
_publ_section_title
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 Bis[1,1'-N,N'-(2-picolyl)aminomethyl]ferrocene as a redox sensor for
 transition metal ions.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1743
_journal_page_last               1751
_journal_paper_doi               10.1039/b401451k
_journal_year                    2004
_chemical_formula_moiety         '[{CuL1(NO3)(H2O)}2](NO3)2.3.96H2O'
_chemical_formula_sum            'C48 H56.96 Cu2 Fe2 N12 O17.94'
_chemical_formula_weight         1327.79
_chemical_name_systematic
;
?
;
_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                 99.320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.852(13)
_cell_length_b                   17.28(2)
_cell_length_c                   27.41(3)
_cell_measurement_temperature    293(2)
_cell_volume                     5540(11)
_computing_data_reduction
'W. Kabsch, J. Appl. Crystallogr. 21,916,1983'
_computing_molecular_graphics    'PLATON (Spek, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.409
_diffrn_measured_fraction_theta_max 0.409
_diffrn_measurement_device_type  'MAR research image plate system'
_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  0.1811
_diffrn_reflns_av_sigmaI/netI    0.2908
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            12594
_diffrn_reflns_theta_full        25.86
_diffrn_reflns_theta_max         25.86
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.353
_exptl_absorpt_correction_type
'Empirical, DIFABS, N.Walker and D.Stuart, Acta Cryst. 1983'
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2730
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         4388
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1982
_refine_ls_R_factor_gt           0.0991
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0908P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1846
_refine_ls_wR_factor_ref         0.2165
_reflns_number_gt                2118
_reflns_number_total             4388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b401451k.txt
_cod_data_source_block           '[{CuL1(NO3)(H2O)}2](NO3)2.3.96H2O_1'
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0908P)^2^+0.0000P] 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^)+(0.0908P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5541(11)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7014110