Thermically and Electrochemically Induced Isomerization of a (Bis(ferrocene)-cyclam)copper(II) Complex
Christophe Bucher; Jean-Claude Moutet; Jacques Pécaut; Guy Royal; Eric Saint-Aman; Fabrice Thomas; Stéphane Torelli; Mihaela Ungureanu; Inorganic Chemistry 42 (2003) 2242–2252; doi:10.1021/ic020632h

data_4313421
_publ_section_title
;
 Thermically and Electrochemically Induced Isomerization of a
 (Bis(ferrocene)-cyclam)copper(II) Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2242
_journal_page_last               2252
_journal_paper_doi               10.1021/ic020632h
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C36 H50 Cl2 Cu Fe2 N6 O8'
_chemical_formula_weight         940.96
_chemical_name_common            TypeIII-Fc4NCuII
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.073(2)
_cell_angle_beta                 81.848(2)
_cell_angle_gamma                75.830(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6084(13)
_cell_length_b                   12.0962(14)
_cell_length_c                   16.0326(19)
_cell_measurement_temperature    223(2)
_cell_volume                     1966.6(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      223(2)
_diffrn_measured_fraction_theta_full 0.855
_diffrn_measured_fraction_theta_max 0.855
_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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12658
_diffrn_reflns_theta_full        28.96
_diffrn_reflns_theta_max         28.96
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.458
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             974
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         8902
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.108
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0543P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                6278
_reflns_number_total             8902
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020632h_2.cif
_cod_data_source_block           struc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4313421