Copper complexes with ferrocenyl pendants: Evidence for an FeII CuII FeIII CuI electron transfer equilibrium leading to a reaction with dioxygen
Andrew J. Evans; Scott E. Watkins; Donald C. Craig; Stephen B. Colbran; J. Chem. Soc., Dalton Trans.  (2002) 983–994; doi:10.1039/b105150b

data_7010908
_publ_section_title
;
 Copper complexes with ferrocenyl pendants: Evidence for an FeII CuII
 FeIII CuI electron transfer equilibrium leading to a reaction with
 dioxygen
;
_journal_issue                   6
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              983
_journal_page_last               994
_journal_paper_doi               10.1039/b105150b
_journal_year                    2002
_chemical_formula_moiety         'C23 H23 Br2 Cu Fe N3, 0.5(C4 H10 O)'
_chemical_formula_sum            'C25 H28 Br2 Cu Fe N3 O0.5'
_chemical_formula_weight         657.7
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_cell_angle_alpha                90
_cell_angle_beta                 96.20(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.336(11)
_cell_length_b                   11.555(3)
_cell_length_c                   16.990(14)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    294
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     2603(3)
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4774
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    4.437
_exptl_absorpt_correction_T_max  0.62
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(DeMeulenaer & Tompa, 1965)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.68
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1312.0
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.20
_refine_diff_density_min         -1.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.41
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2333
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0016F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.054
_reflns_number_gt                2333
_reflns_number_total             4564
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            b105150b.txt
_cod_data_source_block           '[Cu(L2)Br2].0.5Et2O'
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-09
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C25 H28 Br2 Cu1 Fe1 N3 O0.5'
_cod_database_code               7010908