Reaction of Copper(II) with Ferrocene and 1,1'-Dimethylferrocene in Aqueous Acetonitrile: The Copper(II/I) Self-Exchange Rate
Japhet Irangu; Michael J. Ferguson; Robert B. Jordan; Inorganic Chemistry 44 (2005) 1619–1625; doi:10.1021/ic048614i

data_4308720
_publ_contact_author_address
; 
Department of Chemistry University of Alberta Edmonton, 
Alberta T6G 2G2 Canada 
;
_publ_contact_author_email       bob.jordan@ualberta.ca
_publ_contact_author_fax         1(780)4928231
_publ_contact_author_name        'Dr. Robert B. Jordan'
_publ_contact_author_phone       1(780)4925551
_publ_section_title
;
Reaction of Copper(II) with Ferrocene and 1,1'-Dimethylferrocene in
Aqueous Acetonitrile: The Copper(II/I) Self-Exchange Rate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1619
_journal_page_last               1625
_journal_paper_doi               10.1021/ic048614i
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C10 H12 Cu F6 N4 O6 S2'
_chemical_formula_sum            'C10 H12 Cu F6 N4 O6 S2'
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_symmetry_space_group_name_H-M   'P b c a'
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_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.5406(17)
_cell_length_b                   10.8441(14)
_cell_length_c                   27.725(4)
_cell_measurement_reflns_used    4662
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_cell_volume                     4071.0(9)
_computing_cell_refinement       'Bruker SAINT (Bruker, 1997)'
_computing_data_collection       'Bruker SMART (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 1997)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
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_diffrn_ambient_temperature      193(2)
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker PLATFORM diffractometer/SMART 1000 CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
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_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_T_max  0.7094
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
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_refine_diff_density_max         0.806
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0708P)^2^+1.0748P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                3565
_reflns_number_total             4170
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic048614isi20041005_015358_3.cif
_cod_data_source_block           V
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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        4071.1(9)
_cod_database_code               4308720