Synthesis, Structure, and Properties of a Tetrametallic Ferrocenecarboxylato-Bridged Copper(II) Complex
Ramon Costa; Concepción López; Elies Molins; Enric Espinosa; Inorganic Chemistry 37 (1998) 5686–5689; doi:10.1021/ic980409d

data_4323097
_publ_section_title
;
 Synthesis, Structure, and Properties of a Tetrametallic
 Ferrocenecarboxylato-Bridged Copper(II) Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5686
_journal_page_last               5689
_journal_paper_doi               10.1021/ic980409d
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C87 H68 Cl4 Cu4 Fe4 N8 O29'
_chemical_formula_weight         2308.85
_chemical_name_systematic
;
 ?
;
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_symmetry_cell_setting           triclinic
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                106.06(2)
_cell_angle_beta                 102.35(2)
_cell_angle_gamma                90.55(2)
_cell_formula_units_Z            2
_cell_length_a                   11.978(3)
_cell_length_b                   19.563(4)
_cell_length_c                   21.060(6)
_cell_measurement_temperature    294(2)
_cell_volume                     4620(2)
_computing_cell_refinement       'CAD4 software'
_computing_data_collection       'CAD4 software'
_computing_data_reduction        MolEN
_computing_molecular_graphics    ZORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_exptl_absorpt_correction_type   psi-scan
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_exptl_crystal_F_000             2332
_exptl_crystal_size_max          0.40
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_exptl_crystal_size_min          0.15
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_refine_ls_R_factor_obs          0.0795
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1281P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_obs         0.1956
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_reflns_number_total             16176
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980409d_2.cif
_cod_data_source_block           amp7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1281P)^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^)+(0.1281P)^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        4620.1(20)
_cod_database_code               4323097