Oxidatively stable ferrocenyl-π-bridge-titanocene D-π-A complexes: an electrochemical and spectroscopic investigation of the mixed-valent states.
Pienkos, Jared A.; Webster, Alexander B.; Piechota, Eric J.; Agakidou, A. Danai; McMillen, Colin D.; Pritchett, David Y.; Meyer, Gerald J.; Wagenknecht, Paul S.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 10953–10964; doi:10.1039/c8dt01853g

data_7047010
_publ_section_title
;
 Oxidatively stable ferrocenyl-\p-bridge-titanocene D-\p-A complexes: an
 electrochemical and spectroscopic investigation of the mixed-valent
 states.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10953
_journal_page_last               10964
_journal_paper_doi               10.1039/c8dt01853g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C44 H48 Br Cu Fe2 Ti'
_chemical_formula_weight         879.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-28 deposited with the CCDC.
2018-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.371(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9631(19)
_cell_length_b                   11.5467(13)
_cell_length_c                   23.644(3)
_cell_measurement_reflns_used    9846
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      2.30
_cell_volume                     3771.5(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            115324
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.381
_diffrn_source                   'Incoatec I\mS'
_exptl_absorpt_coefficient_mu    2.604
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_description       tabular
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.445
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.151
_refine_diff_density_max         0.664
_refine_diff_density_min         -1.444
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         8224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0425P)^2^+6.9795P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0929
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7167
_reflns_number_total             8224
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01853g2.cif
_cod_data_source_block           d8-2902_a
_cod_depositor_comments
'Adding full bibliography for 7047009--7047010.cif.'
_cod_database_code               7047010
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.390
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_shelx_res_checksum              11619