Novel hetero-bimetallic metalla-macrocycles based on the bis-1-pyridyl ferrocene [Fe(η5-C5H4-1-C5H4N)2] ligand. Design, synthesis and structural characterization of the complexes [Fe(η5-C5H4-1-C5H4N)2](Agi)22+/(Cuii)24+/(Znii)24+
Braga, Dario; Polito, Marco; Bracaccini, Marco; D'Addario, Daniela; Tagliavini, Emilio; Proserpio, Davide M.; Grepioni, Fabrizia; Chemical Communications  (2002) 1080–; doi:10.1039/b200344a

data_7114225
_publ_section_title
;
 Novel hetero-bimetallic metalla-macrocycles based on the bis-1-pyridyl
 ferrocene [Fe(\h5-C5H4-1-C5H4N)2] ligand. Design, synthesis and
 structural characterization of the complexes
 [Fe(\h5-C5H4-1-C5H4N)2](Agi)22+/(Cuii)24+/(Znii)24+
;
_journal_issue                   10
_journal_name_full               'Chemical Communications'
_journal_page_first              1080
_journal_paper_doi               10.1039/b200344a
_journal_year                    2002
_chemical_formula_sum            'C40 H35 Ag2 Fe2 N6 O7.5'
_chemical_formula_weight         1047.18
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 105.67(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.620(3)
_cell_length_b                   16.597(8)
_cell_length_c                   20.762(6)
_cell_measurement_temperature    293(2)
_cell_volume                     3855(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius CAD4 - point detector'
_diffrn_measurement_method       'w/2 theta 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  0.1237
_diffrn_reflns_av_sigmaI/netI    0.2257
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6935
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    1.800
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2092
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         6741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.1424
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1635
_reflns_number_gt                3258
_reflns_number_total             6741
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b200344a.txt
_cod_data_source_block           1ag
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Psi-scan'
changed to 'psi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/a
_cod_original_formula_sum        'C40 H35 Ag2 Fe2 N6 O7.50'
_cod_database_code               7114225