Filling a Gap: Electrochemical Property Comparison of the Completed Compound Series [Mo2(DArF)n(O2C-Fc)4-n] (DArF = N,N'-Diarylformamidinate; O2C-Fc = Ferrocenecarboxylate).
Cai, Xu-Min; Meister, Teresa K.; Pöthig, Alexander; Kühn, Fritz E; Inorganic chemistry 55 (2016) 858–864; doi:10.1021/acs.inorgchem.5b02329

data_4346896
_publ_section_title
;
 Filling a Gap: Electrochemical Property Comparison of the Completed
 Compound Series [Mo2(DArF)n(O2C-Fc)4-n] (DArF = N,N'-Diarylformamidinate;
 O2C-Fc = Ferrocenecarboxylate).
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              858
_journal_page_last               864
_journal_paper_doi               10.1021/acs.inorgchem.5b02329
_journal_volume                  55
_journal_year                    2016
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C56 H36 F18 Fe Mo2 N6 O2'
_chemical_formula_sum            'C56 H36 F18 Fe Mo2 N6 O2'
_chemical_formula_weight         1414.64
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                91.966(2)
_cell_angle_beta                 98.829(2)
_cell_angle_gamma                111.382(2)
_cell_formula_units_Z            2
_cell_length_a                   13.0579(6)
_cell_length_b                   14.6896(7)
_cell_length_c                   15.3071(7)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    123
_cell_measurement_theta_max      25.7181
_cell_measurement_theta_min      2.3417
_cell_volume                     2688.6(2)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'MONTEL optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            81845
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.73
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.174
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         10223
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0276P)^2^+3.0641P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0660
_reflns_number_gt                9323
_reflns_number_total             10223
_reflns_threshold_expression     i>2\s(i)
_cod_data_source_file            ic5b02329_si_002.cif
_cod_data_source_block           2a
_cod_database_code               4346896